diff --git a/examples/redox/eagle_results.csv b/examples/redox/eagle_results.csv
new file mode 100644
index 0000000..247b41a
--- /dev/null
+++ b/examples/redox/eagle_results.csv
@@ -0,0 +1,6576 @@
+[CH3],0.9668663144111633,"{'max_spin': '1.0', 'spin_buried_vol': '0.9668663', 'ionization_energy': '1.826680302619934', 'electron_affinity': '-1.1902354955673218', 'bde': '103.618576', 'bde_diff': '0.0'}"
+[CH3],0.9668663144111633,"{'max_spin': '1.0', 'spin_buried_vol': '0.9668663', 'ionization_energy': '1.826680302619934', 'electron_affinity': '-1.1902354955673218', 'bde': '103.618576', 'bde_diff': '0.0'}"
+CC(N=[C]N)=C(N)O,48.427703976631165,"{'max_spin': '0.695085', 'spin_buried_vol': '33.181953', 'ionization_energy': '-1.0771729946136475', 'electron_affinity': '-0.9432045221328735', 'bde': '99.8303', 'bde_diff': '-40.754723'}"
+C(#CC1CO1)[C]1N=N1,106.699255832604,"{'max_spin': '0.92045397', 'spin_buried_vol': '28.983335', 'ionization_energy': '0.8562114238739014', 'electron_affinity': '-0.3951062262058258', 'bde': '101.34976', 'bde_diff': '-6.1033554'}"
+[CH]=O,52.68182583366121,"{'max_spin': '0.8057406', 'spin_buried_vol': '15.250256', 'ionization_energy': '0.408706933259964', 'electron_affinity': '-1.0943245887756348', 'bde': '87.88014', 'bde_diff': '0.0'}"
+[C]#N,24.796521306037903,"{'max_spin': '0.79058546', 'spin_buried_vol': '14.325794', 'ionization_energy': '3.8915486335754395', 'electron_affinity': '1.3846211433410645', 'bde': '120.00833', 'bde_diff': '30.0'}"
+[CH]=O,52.68182583366121,"{'max_spin': '0.8057406', 'spin_buried_vol': '15.250256', 'ionization_energy': '0.408706933259964', 'electron_affinity': '-1.0943245887756348', 'bde': '87.88014', 'bde_diff': '0.0'}"
+[C]#N,24.796521306037903,"{'max_spin': '0.79058546', 'spin_buried_vol': '14.325794', 'ionization_energy': '3.8915486335754395', 'electron_affinity': '1.3846211433410645', 'bde': '120.00833', 'bde_diff': '30.0'}"
+[C]#C,19.418423891067505,"{'max_spin': '0.9504818', 'spin_buried_vol': '16.942513', 'ionization_energy': '3.1807353496551514', 'electron_affinity': '1.0183112621307373', 'bde': '131.20706', 'bde_diff': '0.0'}"
+[CH]=N,24.42646098136902,"{'max_spin': '0.8508574', 'spin_buried_vol': '16.96933', 'ionization_energy': '-0.2163497805595398', 'electron_affinity': '-1.017508864402771', 'bde': '99.12079', 'bde_diff': '-11.796913'}"
+[N]=NC#N,56.84289729595184,"{'max_spin': '0.7607265', 'spin_buried_vol': '19.879223', 'ionization_energy': '1.962183952331543', 'electron_affinity': '-0.6534866094589233', 'bde': '70.51445', 'bde_diff': '30.0'}"
+C#C[N]O,96.78041768074038,"{'max_spin': '0.5072092', 'spin_buried_vol': '25.401432', 'ionization_energy': '2.0032503604888916', 'electron_affinity': '-0.21164041757583618', 'bde': '77.53615', 'bde_diff': '-5.513008'}"
+[CH2]CN,42.84985240868159,"{'max_spin': '0.91442627', 'spin_buried_vol': '26.050985', 'ionization_energy': '0.5001883506774902', 'electron_affinity': '-1.486739158630371', 'bde': '100.46407', 'bde_diff': '-10.033722'}"
+[NH]CO,31.530285954475406,"{'max_spin': '0.9136468', 'spin_buried_vol': '23.513983', 'ionization_energy': '1.9281798601150513', 'electron_affinity': '-0.5821459889411926', 'bde': '100.07188', 'bde_diff': '-7.148407'}"
+[CH2]CO,54.09309113025665,"{'max_spin': '0.9329681', 'spin_buried_vol': '25.741495', 'ionization_energy': '0.6476879715919495', 'electron_affinity': '-1.1710528135299683', 'bde': '101.06886', 'bde_diff': '-7.653618'}"
+N#C[O],41.102625370025635,"{'max_spin': '0.5451925', 'spin_buried_vol': '18.36225', 'ionization_energy': '4.58251953125', 'electron_affinity': '2.1225826740264893', 'bde': '90.23383', 'bde_diff': '30.0'}"
+[CH]=C(O)O,59.455089850085116,"{'max_spin': '0.8787332', 'spin_buried_vol': '26.859535', 'ionization_energy': '1.5694224834442139', 'electron_affinity': '-0.23294350504875183', 'bde': '114.48708', 'bde_diff': '-43.117302'}"
+N=[C]N=O,91.22967679159981,"{'max_spin': '0.3821128', 'spin_buried_vol': '25.560375', 'ionization_energy': '0.5624278783798218', 'electron_affinity': '0.17119508981704712', 'bde': '93.019295', 'bde_diff': '12.861649'}"
+[CH]=C=C=C=O,106.6101770401001,"{'max_spin': '0.4765191', 'spin_buried_vol': '30.436132', 'ionization_energy': '1.76351797580719', 'electron_affinity': '-0.08609577268362045', 'bde': '73.096245', 'bde_diff': '0.0'}"
+N=[C]CON=N,38.54448473453522,"{'max_spin': '0.81748265', 'spin_buried_vol': '29.418617', 'ionization_energy': '-0.38874536752700806', 'electron_affinity': '-0.8260003328323364', 'bde': '99.699394', 'bde_diff': '-26.819695'}"
+CC#CN[O],105.46605706214905,"{'max_spin': '0.39545524', 'spin_buried_vol': '25.23882', 'ionization_energy': '1.57131826877594', 'electron_affinity': '-0.3245790898799896', 'bde': '70.99048', 'bde_diff': '0.64367676'}"
+[CH]=NOC(=O)C#N,62.76819215502057,"{'max_spin': '0.8215427', 'spin_buried_vol': '22.091867', 'ionization_energy': '0.5659508109092712', 'electron_affinity': '0.20291852951049805', 'bde': '107.17118', 'bde_diff': '0.0'}"
+CN(N[C]=O)OO,71.04688354900904,"{'max_spin': '0.6506955', 'spin_buried_vol': '31.40644', 'ionization_energy': '0.42848435044288635', 'electron_affinity': '-0.5031939148902893', 'bde': '95.09911', 'bde_diff': '-11.687637'}"
+[N]=CC(N)=NO,38.91269540786743,"{'max_spin': '0.7279928', 'spin_buried_vol': '25.312334', 'ionization_energy': '1.3168003559112549', 'electron_affinity': '-0.6254966855049133', 'bde': '90.80138', 'bde_diff': '-6.4958725'}"
+CN1OC1=C[O],150.26772745166505,"{'max_spin': '0.39181224', 'spin_buried_vol': '38.42559', 'ionization_energy': '1.2566276788711548', 'electron_affinity': '-0.1161283627152443', 'bde': '72.169334', 'bde_diff': '25.735825'}"
+[NH]OOC#CNN,37.31891179084778,"{'max_spin': '0.73785436', 'spin_buried_vol': '24.21163', 'ionization_energy': '2.041334867477417', 'electron_affinity': '-0.6822840571403503', 'bde': '85.55261', 'bde_diff': '-12.779655'}"
+[CH]=C(O)N=NC#N,50.97789055109024,"{'max_spin': '0.7895041', 'spin_buried_vol': '28.39047', 'ionization_energy': '2.125452995300293', 'electron_affinity': '0.2040821611881256', 'bde': '114.69477', 'bde_diff': '-29.425934'}"
+[CH]=CCN(N)O,80.74330978734153,"{'max_spin': '0.825879', 'spin_buried_vol': '28.062311', 'ionization_energy': '0.5406641960144043', 'electron_affinity': '-0.5968980193138123', 'bde': '110.22437', 'bde_diff': '-37.694977'}"
+[O]C#CO,98.31730687618256,"{'max_spin': '0.531133', 'spin_buried_vol': '24.873957', 'ionization_energy': '1.8367314338684082', 'electron_affinity': '0.33866074681282043', 'bde': '69.09528', 'bde_diff': '0.0'}"
+C=NN=C([O])C#N,66.0089847445488,"{'max_spin': '0.41947713', 'spin_buried_vol': '36.98284', 'ionization_energy': '1.7421703338623047', 'electron_affinity': '1.2933261394500732', 'bde': '88.478264', 'bde_diff': '17.77153'}"
+N=[C]CN,36.423144936561584,"{'max_spin': '0.87334603', 'spin_buried_vol': '30.090446', 'ionization_energy': '-0.8444620370864868', 'electron_affinity': '-1.0749603509902954', 'bde': '99.26628', 'bde_diff': '-22.039284'}"
+[NH]NNC1=C=C1C=O,80.04651211840766,"{'max_spin': '0.56233037', 'spin_buried_vol': '23.459183', 'ionization_energy': '0.181245356798172', 'electron_affinity': '-0.9273988008499146', 'bde': '80.516426', 'bde_diff': '-5.4638214'}"
+N=C1[CH]N=C1N1OC1=O,101.74668788909912,"{'max_spin': '0.60532236', 'spin_buried_vol': '32.012806', 'ionization_energy': '1.3208322525024414', 'electron_affinity': '-0.17193451523780823', 'bde': '83.50118', 'bde_diff': '0.0'}"
+[O]ON1C(=O)OC1=C=C=C=O,56.33724422114235,"{'max_spin': '0.66200835', 'spin_buried_vol': '23.541058', 'ionization_energy': '2.1350152492523193', 'electron_affinity': '0.4667168855667114', 'bde': '88.47115', 'bde_diff': '30.0'}"
+NC=N[O],118.87784540653229,"{'max_spin': '0.54089516', 'spin_buried_vol': '20.922604', 'ionization_energy': '1.043885588645935', 'electron_affinity': '-0.26480069756507874', 'bde': '86.76316', 'bde_diff': '1.1636124'}"
+N=[C]C(O)O,42.64456403255463,"{'max_spin': '0.8064187', 'spin_buried_vol': '32.9655', 'ionization_energy': '-0.23646220564842224', 'electron_affinity': '-0.7894026637077332', 'bde': '102.33962', 'bde_diff': '-24.954376'}"
+[C]#CC,37.671798092978335,"{'max_spin': '0.8519255', 'spin_buried_vol': '22.085655', 'ionization_energy': '3.193222999572754', 'electron_affinity': '1.4529255628585815', 'bde': '131.30923', 'bde_diff': '-40.466675'}"
+[CH2]O,47.84646463394165,"{'max_spin': '0.9023969', 'spin_buried_vol': '17.96631', 'ionization_energy': '-0.06375261396169662', 'electron_affinity': '-1.623558759689331', 'bde': '95.03788', 'bde_diff': '0.0'}"
+NN=[C]O,57.15025433472225,"{'max_spin': '0.8038892', 'spin_buried_vol': '26.407852', 'ionization_energy': '-0.4855274558067322', 'electron_affinity': '-0.4212559461593628', 'bde': '106.149376', 'bde_diff': '-30.62664'}"
+N[C]=C=O,70.96151006221771,"{'max_spin': '0.61569434', 'spin_buried_vol': '26.746227', 'ionization_energy': '0.34109747409820557', 'electron_affinity': '-0.2776598632335663', 'bde': '95.812775', 'bde_diff': '-10.98671'}"
+C[NH],22.560241103172302,"{'max_spin': '0.9313963', 'spin_buried_vol': '19.130056', 'ionization_energy': '2.045517683029175', 'electron_affinity': '-1.124822735786438', 'bde': '98.433655', 'bde_diff': '-6.7496567'}"
+NO[CH]O,34.06017601490021,"{'max_spin': '0.8688268', 'spin_buried_vol': '27.501516', 'ionization_energy': '-0.8678627014160156', 'electron_affinity': '-1.363674283027649', 'bde': '93.09997', 'bde_diff': '-10.235619'}"
+[CH2]N=C=NC#N,91.9885447536196,"{'max_spin': '0.5878208', 'spin_buried_vol': '23.157417', 'ionization_energy': '0.6000735759735107', 'electron_affinity': '-0.7386786937713623', 'bde': '92.29829', 'bde_diff': '0.0'}"
+[N]=C=O,42.26427114009857,"{'max_spin': '0.5143531', 'spin_buried_vol': '17.981926', 'ionization_energy': '3.556901693344116', 'electron_affinity': '1.1102780103683472', 'bde': '110.13293', 'bde_diff': '30.0'}"
+C#CC#COC([O])=O,34.386242747306824,"{'max_spin': '0.79165465', 'spin_buried_vol': '23.968975', 'ionization_energy': '2.93587064743042', 'electron_affinity': '2.4857351779937744', 'bde': '115.61732', 'bde_diff': '10.032608'}"
+[CH2]C#N,65.43129026889801,"{'max_spin': '0.63042086', 'spin_buried_vol': '21.952333', 'ionization_energy': '2.7699668407440186', 'electron_affinity': '-0.2003498077392578', 'bde': '95.170555', 'bde_diff': '0.0'}"
+[CH]=CN,80.34596872329712,"{'max_spin': '0.87577224', 'spin_buried_vol': '24.13458', 'ionization_energy': '0.727370023727417', 'electron_affinity': '-0.6777013540267944', 'bde': '111.38241', 'bde_diff': '-21.88041'}"
+[CH2]C,44.3521830695016,"{'max_spin': '0.9308339', 'spin_buried_vol': '21.627449', 'ionization_energy': '0.5631533265113831', 'electron_affinity': '-1.6711245775222778', 'bde': '99.59118', 'bde_diff': '0.0'}"
+N#CN=NC#C[C]=NO,109.20886951684952,"{'max_spin': '0.25055286', 'spin_buried_vol': '33.427666', 'ionization_energy': '0.6886317729949951', 'electron_affinity': '0.19245076179504395', 'bde': '90.54976', 'bde_diff': '-8.482147'}"
+C=[N],26.683903694152832,"{'max_spin': '0.80304575', 'spin_buried_vol': '16.836191', 'ionization_energy': '1.565067172050476', 'electron_affinity': '-0.9608410596847534', 'bde': '87.323875', 'bde_diff': '11.796913'}"
+N#CC(N=O)C([NH])N,65.90420889854431,"{'max_spin': '0.87608826', 'spin_buried_vol': '34.708622', 'ionization_energy': '2.336935043334961', 'electron_affinity': '-0.31665685772895813', 'bde': '102.50461', 'bde_diff': '-38.969273'}"
+[O]C=C=NN=O,105.56993752717973,"{'max_spin': '0.32673582', 'spin_buried_vol': '31.828518', 'ionization_energy': '1.9498342275619507', 'electron_affinity': '0.7672348022460938', 'bde': '79.31248', 'bde_diff': '7.2569733'}"
+C#C[N]C(=C=C)OO,123.62556076049805,"{'max_spin': '0.3131008', 'spin_buried_vol': '39.2806', 'ionization_energy': '1.8464151620864868', 'electron_affinity': '0.3860909342765808', 'bde': '75.23899', 'bde_diff': '6.869766'}"
+C[C]=C=O,72.5440582036972,"{'max_spin': '0.6351922', 'spin_buried_vol': '29.303669', 'ionization_energy': '1.7171375751495361', 'electron_affinity': '-0.11758814007043839', 'bde': '98.75988', 'bde_diff': '-9.358994'}"
+N[N]C(=O)CO,135.14247741018022,"{'max_spin': '0.44487846', 'spin_buried_vol': '25.62397', 'ionization_energy': '1.1767735481262207', 'electron_affinity': '-0.10459878295660019', 'bde': '78.8603', 'bde_diff': '3.8781662'}"
+N#CC1([C]2OO2)ON2NN(C=N)C21OC1=C=N1,117.24325113637107,"{'max_spin': '0.29751343', 'spin_buried_vol': '44.090668', 'ionization_energy': '0.5049303770065308', 'electron_affinity': '-0.3619234263896942', 'bde': '103.85206', 'bde_diff': '-29.812233'}"
+C=C([O])N=C=C=C=O,64.16737428733282,"{'max_spin': '0.6666932', 'spin_buried_vol': '28.314362', 'ionization_energy': '1.5314719676971436', 'electron_affinity': '0.5011168122291565', 'bde': '82.417244', 'bde_diff': '31.9636'}"
+[C]#CN,40.32084929943085,"{'max_spin': '0.6097422', 'spin_buried_vol': '20.80796', 'ionization_energy': '2.6270086765289307', 'electron_affinity': '0.3957078158855438', 'bde': '115.686104', 'bde_diff': '-29.449684'}"
+[CH2]N,39.03597252709525,"{'max_spin': '0.8334991', 'spin_buried_vol': '19.09852', 'ionization_energy': '-1.064742922782898', 'electron_affinity': '-2.0564587116241455', 'bde': '91.684', 'bde_diff': '0.0'}"
+C1N[N]O1,64.22579765319824,"{'max_spin': '0.72572136', 'spin_buried_vol': '25.511866', 'ionization_energy': '0.23160269856452942', 'electron_affinity': '-1.6237443685531616', 'bde': '71.88537', 'bde_diff': '4.6841354'}"
+C#CC#CO[O],37.0909126996994,"{'max_spin': '0.66494185', 'spin_buried_vol': '20.338005', 'ionization_energy': '2.9608523845672607', 'electron_affinity': '0.7920965552330017', 'bde': '92.51363', 'bde_diff': '33.13629'}"
+[CH]=COC1OC1=O,65.04642073384352,"{'max_spin': '0.84606886', 'spin_buried_vol': '24.58761', 'ionization_energy': '1.6752429008483887', 'electron_affinity': '-0.06897606700658798', 'bde': '113.66166', 'bde_diff': '-12.428261'}"
+NN1[N]C12NNO2,90.88615606512342,"{'max_spin': '0.6278369', 'spin_buried_vol': '32.007023', 'ionization_energy': '0.525862455368042', 'electron_affinity': '-0.6540565490722656', 'bde': '85.29885', 'bde_diff': '-11.691002'}"
+O=[C]C(=O)C(=O)N=O,101.41335779428485,"{'max_spin': '0.39745924', 'spin_buried_vol': '29.545053', 'ionization_energy': '1.5928747653961182', 'electron_affinity': '0.3957749009132385', 'bde': '78.868996', 'bde_diff': '30.0'}"
+CC[N]C(=O)C1(N=N)C#CO1,75.63811520167759,"{'max_spin': '0.43609536', 'spin_buried_vol': '41.641853', 'ionization_energy': '1.3628475666046143', 'electron_affinity': '0.42537128925323486', 'bde': '110.98841', 'bde_diff': '-45.23147'}"
+C#CC(=O)OO[O],47.10923147201538,"{'max_spin': '0.5435269', 'spin_buried_vol': '24.285576', 'ionization_energy': '3.206727981567383', 'electron_affinity': '0.7789798378944397', 'bde': '85.05997', 'bde_diff': '47.239044'}"
+C[N]OC#COON=O,43.885380268096924,"{'max_spin': '0.7407461', 'spin_buried_vol': '30.139154', 'ionization_energy': '1.709558367729187', 'electron_affinity': '-0.6093537211418152', 'bde': '87.15485', 'bde_diff': '8.691338'}"
+COC#CON[O],152.22581678628922,"{'max_spin': '0.47827026', 'spin_buried_vol': '26.13933', 'ionization_energy': '1.0722919702529907', 'electron_affinity': '-0.2831351161003113', 'bde': '74.41416', 'bde_diff': '5.5650177'}"
+NC1=C[CH]1,35.57782554626465,"{'max_spin': '0.84285355', 'spin_buried_vol': '27.720503', 'ionization_energy': '-1.7126752138137817', 'electron_affinity': '-1.7724181413650513', 'bde': '94.46418', 'bde_diff': '-15.365044'}"
+[NH]C(=N)N=O,56.24227809906006,"{'max_spin': '0.42143965', 'spin_buried_vol': '27.31426', 'ionization_energy': '3.0316596031188965', 'electron_affinity': '0.5147716403007507', 'bde': '105.71541', 'bde_diff': '-2.2660599'}"
+[CH2]N=C=C=NC(=O)C1(N=C=O)N=C(C#N)O1,93.95556640625,"{'max_spin': '0.518071', 'spin_buried_vol': '23.532011', 'ionization_energy': '0.582386314868927', 'electron_affinity': '-0.21404805779457092', 'bde': '86.87028', 'bde_diff': '0.0'}"
+C[N]N,62.31843292713167,"{'max_spin': '0.6897134', 'spin_buried_vol': '25.371447', 'ionization_energy': '-0.07897713035345078', 'electron_affinity': '-1.9973052740097046', 'bde': '77.61796', 'bde_diff': '2.1227798'}"
+[CH2]N=CN=CN,50.66250288486481,"{'max_spin': '0.481497', 'spin_buried_vol': '24.737352', 'ionization_energy': '-0.6258342266082764', 'electron_affinity': '-1.4825047254562378', 'bde': '86.18673', 'bde_diff': '0.0'}"
+[N]=CN,52.553603768348694,"{'max_spin': '0.8783156', 'spin_buried_vol': '21.469385', 'ionization_energy': '0.9518206119537354', 'electron_affinity': '-0.8874174952507019', 'bde': '96.91888', 'bde_diff': '1.977417'}"
+CC[O],55.61103308200836,"{'max_spin': '0.8655321', 'spin_buried_vol': '23.887638', 'ionization_energy': '1.9184895753860474', 'electron_affinity': '0.43176504969596863', 'bde': '103.76197', 'bde_diff': '-10.346725'}"
+[C]#CN=O,56.730294585227966,"{'max_spin': '0.34875947', 'spin_buried_vol': '24.168268', 'ionization_energy': '3.448777914047241', 'electron_affinity': '1.2687044143676758', 'bde': '118.97665', 'bde_diff': '30.0'}"
+[N]=CN=NC1=NC(=O)C2(OO)N=C3OOC(O1)N2N3O,60.82231628894806,"{'max_spin': '0.7050094', 'spin_buried_vol': '21.072786', 'ionization_energy': '2.033569574356079', 'electron_affinity': '0.05009891837835312', 'bde': '93.49719', 'bde_diff': '-18.534302'}"
+CC(C=C=C1C(N)=C=C2ON=NN=C21)=N[NH],94.5217944724219,"{'max_spin': '0.8034224', 'spin_buried_vol': '42.008804', 'ionization_energy': '0.5241925120353699', 'electron_affinity': '-0.5085700154304504', 'bde': '83.66562', 'bde_diff': '-4.697838'}"
+C#C[O],61.26331293582916,"{'max_spin': '0.69664735', 'spin_buried_vol': '21.09568', 'ionization_energy': '3.273824691772461', 'electron_affinity': '1.0995147228240967', 'bde': '71.208305', 'bde_diff': '53.685013'}"
+C=C1[CH]N1C#N,120.71257650852203,"{'max_spin': '0.7303125', 'spin_buried_vol': '32.228203', 'ionization_energy': '0.8691068887710571', 'electron_affinity': '-0.2631378769874573', 'bde': '102.40375', 'bde_diff': '0.0'}"
+C#C[C](N=O)C1=NOOC12OC(=O)O2,97.3882964849472,"{'max_spin': '0.36744004', 'spin_buried_vol': '27.221418', 'ionization_energy': '2.3382341861724854', 'electron_affinity': '0.8249109387397766', 'bde': '60.277035', 'bde_diff': '71.45067'}"
+[C]#CNOC#COC,64.54677486419678,"{'max_spin': '0.64655924', 'spin_buried_vol': '21.874737', 'ionization_energy': '2.272926092147827', 'electron_affinity': '0.8894183039665222', 'bde': '121.25841', 'bde_diff': '-39.23221'}"
+N#CN1C#CN=[C]O1,68.48799955844879,"{'max_spin': '0.77523917', 'spin_buried_vol': '32.249958', 'ionization_energy': '1.8267087936401367', 'electron_affinity': '0.5345799922943115', 'bde': '107.80289', 'bde_diff': '30.0'}"
+[CH2]CN(ON=NC#N)C(C)C(=O)O,47.54086705616541,"{'max_spin': '0.86937654', 'spin_buried_vol': '33.25707', 'ionization_energy': '1.2443088293075562', 'electron_affinity': '-1.1908762454986572', 'bde': '100.71235', 'bde_diff': '-15.575546'}"
+N#CN1N=CC1[CH]OO,73.67934572696686,"{'max_spin': '0.8257033', 'spin_buried_vol': '39.96451', 'ionization_energy': '0.308481901884079', 'electron_affinity': '-0.8736833333969116', 'bde': '93.73827', 'bde_diff': '-10.447403'}"
+[CH2]NN=O,83.26137329850877,"{'max_spin': '0.41095358', 'spin_buried_vol': '23.615675', 'ionization_energy': '0.4520043134689331', 'electron_affinity': '-1.1515284776687622', 'bde': '90.68842', 'bde_diff': '-9.304039'}"
+C#COON(OO[O])C(=C=O)N(C#N)CO,54.68540197610855,"{'max_spin': '0.45702907', 'spin_buried_vol': '27.536856', 'ionization_energy': '2.252464771270752', 'electron_affinity': '0.3318534195423126', 'bde': '86.32739', 'bde_diff': '10.106361'}"
+[CH]=NC#N,96.36823851721627,"{'max_spin': '0.86504316', 'spin_buried_vol': '22.687727', 'ionization_energy': '0.8955210447311401', 'electron_affinity': '-0.1458505392074585', 'bde': '104.230446', 'bde_diff': '0.0'}"
+C[O],26.280792534351338,"{'max_spin': '0.86513585', 'spin_buried_vol': '17.997444', 'ionization_energy': '2.270156145095825', 'electron_affinity': '0.46786412596702576', 'bde': '101.98481', 'bde_diff': '-6.94693'}"
+C=CO[NH],37.59623646736145,"{'max_spin': '0.70083654', 'spin_buried_vol': '22.638063', 'ionization_energy': '1.6406968832015991', 'electron_affinity': '-0.8997904062271118', 'bde': '85.033714', 'bde_diff': '0.0'}"
+C1=NOON2[N]C=12,94.31337058544162,"{'max_spin': '0.64461905', 'spin_buried_vol': '37.506752', 'ionization_energy': '2.0935418605804443', 'electron_affinity': '0.725398600101471', 'bde': '79.58998', 'bde_diff': '30.0'}"
+C[N]C#N,52.43733990192413,"{'max_spin': '0.5159535', 'spin_buried_vol': '28.235014', 'ionization_energy': '3.210932731628418', 'electron_affinity': '0.5937520861625671', 'bde': '91.38352', 'bde_diff': '3.7023926'}"
+N#CO[O],34.11481511592865,"{'max_spin': '0.7221196', 'spin_buried_vol': '20.220797', 'ionization_energy': '3.9141952991485596', 'electron_affinity': '1.2378740310668945', 'bde': '93.883316', 'bde_diff': '30.0'}"
+[CH]=C(O)OOOC#N,48.375582388469155,"{'max_spin': '0.8557993', 'spin_buried_vol': '30.892298', 'ionization_energy': '2.334392547607422', 'electron_affinity': '0.22078299522399902', 'bde': '115.937126', 'bde_diff': '-40.89292'}"
+CC1(O)[CH]N(N)O1,49.793874859809875,"{'max_spin': '0.84765667', 'spin_buried_vol': '42.17671', 'ionization_energy': '-0.678680419921875', 'electron_affinity': '-1.109754204750061', 'bde': '94.17227', 'bde_diff': '-16.050758'}"
+N#CC(N)N([NH])O,73.69021379947664,"{'max_spin': '0.7361161', 'spin_buried_vol': '30.306849', 'ionization_energy': '0.2632821798324585', 'electron_affinity': '-0.8966280221939087', 'bde': '81.949554', 'bde_diff': '-6.2933884'}"
+[O]N=C=C=NN=C=O,82.13633352518083,"{'max_spin': '0.48370335', 'spin_buried_vol': '19.150204', 'ionization_energy': '1.7418982982635498', 'electron_affinity': '0.5415393114089966', 'bde': '80.087654', 'bde_diff': '30.0'}"
+[O]N1N=C=N1,90.69038611650467,"{'max_spin': '0.47547114', 'spin_buried_vol': '25.47538', 'ionization_energy': '2.1425700187683105', 'electron_affinity': '0.4573972523212433', 'bde': '76.69335', 'bde_diff': '30.0'}"
+COC#C[O],107.1440778374672,"{'max_spin': '0.49241015', 'spin_buried_vol': '31.764585', 'ionization_energy': '1.6638373136520386', 'electron_affinity': '0.3885001540184021', 'bde': '68.40489', 'bde_diff': '30.414207'}"
+O=C1N2C#CC(OO)(OOC3=C=[C]O3)C23ON13,94.62206825188227,"{'max_spin': '0.5309511', 'spin_buried_vol': '32.931152', 'ionization_energy': '1.0771052837371826', 'electron_affinity': '0.193439781665802', 'bde': '113.62584', 'bde_diff': '-27.641174'}"
+[C]#CO,40.489524841308594,"{'max_spin': '0.60210514', 'spin_buried_vol': '20.594782', 'ionization_energy': '3.3590478897094727', 'electron_affinity': '1.1867974996566772', 'bde': '124.89332', 'bde_diff': '-53.685013'}"
+C=NOC(=O)C(O)=N[O],63.949608061994816,"{'max_spin': '0.5102328', 'spin_buried_vol': '24.420809', 'ionization_energy': '2.044506072998047', 'electron_affinity': '0.3682168424129486', 'bde': '84.60784', 'bde_diff': '9.637604'}"
+[CH]=C,77.03914260864258,"{'max_spin': '0.85322666', 'spin_buried_vol': '19.700476', 'ionization_energy': '0.7897835969924927', 'electron_affinity': '-0.7462433576583862', 'bde': '108.81986', 'bde_diff': '0.0'}"
+[CH2]n1oc(=C=O)c1=C,75.48930941096374,"{'max_spin': '0.50825566', 'spin_buried_vol': '40.154545', 'ionization_energy': '-0.09830891340970993', 'electron_affinity': '-1.081952691078186', 'bde': '101.75996', 'bde_diff': '0.0'}"
+[CH]=NOC#N,57.86381506068366,"{'max_spin': '0.8378809', 'spin_buried_vol': '21.661821', 'ionization_energy': '0.8086868524551392', 'electron_affinity': '0.2877703011035919', 'bde': '108.75251', 'bde_diff': '0.0'}"
+N#CN1NC2=C=CC1=C([C]=O)N2,62.56016904115677,"{'max_spin': '0.47360215', 'spin_buried_vol': '36.240276', 'ionization_energy': '-0.03141659125685692', 'electron_affinity': '-0.8605852127075195', 'bde': '91.39427', 'bde_diff': '-22.787033'}"
+C=[C]C,61.074952125549316,"{'max_spin': '0.84001875', 'spin_buried_vol': '28.07589', 'ionization_energy': '0.3284904658794403', 'electron_affinity': '-0.998379647731781', 'bde': '105.683235', 'bde_diff': '-18.547195'}"
+NC(=O)OC#C[O],107.11615002155304,"{'max_spin': '0.5451502', 'spin_buried_vol': '34.37366', 'ionization_energy': '2.06368350982666', 'electron_affinity': '0.537442684173584', 'bde': '70.43527', 'bde_diff': '45.580505'}"
+N#CON=N[O],64.64257972581045,"{'max_spin': '0.49702257', 'spin_buried_vol': '24.110537', 'ionization_energy': '2.52104115486145', 'electron_affinity': '0.8479507565498352', 'bde': '86.108116', 'bde_diff': '30.0'}"
+[NH]N1C2=C(N=O)C3=C1C32C=O,86.875919682639,"{'max_spin': '0.29531038', 'spin_buried_vol': '39.254192', 'ionization_energy': '1.3022431135177612', 'electron_affinity': '0.49176111817359924', 'bde': '80.44217', 'bde_diff': '0.0'}"
+C=[C]C(C)=NOC,104.31037259101868,"{'max_spin': '0.65809095', 'spin_buried_vol': '37.21492', 'ionization_energy': '0.6843242645263672', 'electron_affinity': '-0.6349634528160095', 'bde': '108.21468', 'bde_diff': '-18.544495'}"
+CN(N=C(N)N=O)N(CN)N=CO[N]N,95.24254858493805,"{'max_spin': '0.68566626', 'spin_buried_vol': '29.525862', 'ionization_energy': '0.3318309485912323', 'electron_affinity': '-0.7956231236457825', 'bde': '75.51151', 'bde_diff': '6.0356903'}"
+[O]N(O)N1OC1=O,98.24532209123883,"{'max_spin': '0.4596362', 'spin_buried_vol': '34.857697', 'ionization_energy': '1.5023987293243408', 'electron_affinity': '0.5129506587982178', 'bde': '75.834114', 'bde_diff': '0.0'}"
+[C]#COC,44.1550668137414,"{'max_spin': '0.59855163', 'spin_buried_vol': '22.686188', 'ionization_energy': '2.764183282852173', 'electron_affinity': '0.9605502486228943', 'bde': '122.73006', 'bde_diff': '-23.69265'}"
+CN[C](C)C#CN,87.04235112667085,"{'max_spin': '0.50502425', 'spin_buried_vol': '42.187534', 'ionization_energy': '-1.3087494373321533', 'electron_affinity': '-1.5711517333984375', 'bde': '77.971725', 'bde_diff': '7.5219727'}"
+N#CN=C=C(O)C(=O)[C]=O,133.92202406270167,"{'max_spin': '0.32336193', 'spin_buried_vol': '31.722681', 'ionization_energy': '1.1555695533752441', 'electron_affinity': '-0.05884324014186859', 'bde': '83.038124', 'bde_diff': '19.173859'}"
+N#C[C]=O,90.71596837895257,"{'max_spin': '0.59564245', 'spin_buried_vol': '24.085144', 'ionization_energy': '1.4862724542617798', 'electron_affinity': '-0.13054004311561584', 'bde': '88.81341', 'bde_diff': '30.0'}"
+C#C[C]1ON1C#N,100.79851281642914,"{'max_spin': '0.6906889', 'spin_buried_vol': '35.33296', 'ionization_energy': '1.4011739492416382', 'electron_affinity': '0.027725689113140106', 'bde': '98.7422', 'bde_diff': '32.557022'}"
+OOOC#C[N]N1C=N1,133.38320589065555,"{'max_spin': '0.34688258', 'spin_buried_vol': '33.772293', 'ionization_energy': '1.3569729328155518', 'electron_affinity': '-0.07465995103120804', 'bde': '78.81199', 'bde_diff': '7.3627167'}"
+[CH]=CN1N=C=NN1,75.69430696964264,"{'max_spin': '0.5386502', 'spin_buried_vol': '27.626818', 'ionization_energy': '0.36183980107307434', 'electron_affinity': '-0.3316226005554199', 'bde': '112.03588', 'bde_diff': '-53.51422'}"
+C=[C]NO,55.639845796993804,"{'max_spin': '0.77232647', 'spin_buried_vol': '29.950232', 'ionization_energy': '-0.5813013315200806', 'electron_affinity': '-0.4831445813179016', 'bde': '105.809555', 'bde_diff': '-36.505455'}"
+C=C1CN1[O],113.1745606660843,"{'max_spin': '0.57770294', 'spin_buried_vol': '26.559324', 'ionization_energy': '1.526753544807434', 'electron_affinity': '-0.033103130757808685', 'bde': '79.1999', 'bde_diff': '22.602173'}"
+[CH2]N=C=C=O,68.9044890999794,"{'max_spin': '0.5686035', 'spin_buried_vol': '23.46534', 'ionization_energy': '0.3721533715724945', 'electron_affinity': '-0.3938862979412079', 'bde': '87.40447', 'bde_diff': '0.0'}"
+[CH]=C=N,72.87209248542786,"{'max_spin': '0.47928274', 'spin_buried_vol': '21.83623', 'ionization_energy': '2.2475125789642334', 'electron_affinity': '0.0036331042647361755', 'bde': '99.07847', 'bde_diff': '-27.738693'}"
+N#CN[NH],35.445148944854736,"{'max_spin': '0.7275665', 'spin_buried_vol': '21.823473', 'ionization_energy': '1.6021465063095093', 'electron_affinity': '-0.7941139936447144', 'bde': '85.130226', 'bde_diff': '-9.276039'}"
+N[N]C=O,114.37208606515614,"{'max_spin': '0.43277806', 'spin_buried_vol': '23.676117', 'ionization_energy': '1.3052035570144653', 'electron_affinity': '-0.10252975672483444', 'bde': '80.37155', 'bde_diff': '3.0256119'}"
+[C]#CN=N,42.97325118950434,"{'max_spin': '0.6894806', 'spin_buried_vol': '21.29665', 'ionization_energy': '2.6264917850494385', 'electron_affinity': '0.867231011390686', 'bde': '126.39672', 'bde_diff': '-57.831154'}"
+C#CC=[N],37.37850819315229,"{'max_spin': '0.7811065', 'spin_buried_vol': '22.260494', 'ionization_energy': '1.6995742321014404', 'electron_affinity': '-0.5777155160903931', 'bde': '91.9685', 'bde_diff': '1.1446228'}"
+[c]1c[nH]o1,133.3711424427373,"{'max_spin': '0.37299073', 'spin_buried_vol': '28.667894', 'ionization_energy': '0.986721396446228', 'electron_affinity': '-0.11457125842571259', 'bde': '86.02559', 'bde_diff': '0.61828613'}"
+C=N[C]=O,39.470258014542715,"{'max_spin': '0.7333101', 'spin_buried_vol': '25.821428', 'ionization_energy': '-0.20189496874809265', 'electron_affinity': '-0.6137328743934631', 'bde': '88.34057', 'bde_diff': '8.603195'}"
+[NH]NN=C=C=O,69.54762875182288,"{'max_spin': '0.8582', 'spin_buried_vol': '21.740782', 'ionization_energy': '0.4725412428379059', 'electron_affinity': '-0.983826756477356', 'bde': '81.69097', 'bde_diff': '-5.676468'}"
+[NH]C=C(C#CCOO)ON,143.53630639825553,"{'max_spin': '0.4146481', 'spin_buried_vol': '43.09104', 'ionization_energy': '0.8111473917961121', 'electron_affinity': '-0.49275901913642883', 'bde': '81.22617', 'bde_diff': '0.0'}"
+O=C1O[C]1c1c#coc(=O)n1,78.08487273965562,"{'max_spin': '0.38798118', 'spin_buried_vol': '39.89795', 'ionization_energy': '1.8016921281814575', 'electron_affinity': '0.8475562930107117', 'bde': '94.01488', 'bde_diff': '30.0'}"
+O=C=NN([N]OO)N=O,106.82679986953735,"{'max_spin': '0.61634135', 'spin_buried_vol': '37.643867', 'ionization_energy': '1.5613559484481812', 'electron_affinity': '0.34621602296829224', 'bde': '75.640884', 'bde_diff': '9.307625'}"
+[NH]N1OC#CON=NO1,84.0325214266777,"{'max_spin': '0.3655658', 'spin_buried_vol': '27.022331', 'ionization_energy': '1.8973075151443481', 'electron_affinity': '0.2506248652935028', 'bde': '87.06404', 'bde_diff': '0.0'}"
+N#CC1=N[CH]C1=O,81.57286584377292,"{'max_spin': '0.53168947', 'spin_buried_vol': '30.87677', 'ionization_energy': '2.089536190032959', 'electron_affinity': '0.8304913640022278', 'bde': '82.72518', 'bde_diff': '0.0'}"
+[CH]=COO,55.99861800670624,"{'max_spin': '0.85607344', 'spin_buried_vol': '23.80229', 'ionization_energy': '1.6424198150634766', 'electron_affinity': '-0.20321419835090637', 'bde': '113.7469', 'bde_diff': '-28.107689'}"
+N#CC1[N]C2NNN2O1,75.4855637550354,"{'max_spin': '0.8253715', 'spin_buried_vol': '41.75414', 'ionization_energy': '1.7797242403030396', 'electron_affinity': '-0.07740127295255661', 'bde': '98.65455', 'bde_diff': '-24.594734'}"
+[NH]c1noo1,126.8742744071143,"{'max_spin': '0.4472368', 'spin_buried_vol': '33.34504', 'ionization_energy': '0.7332525253295898', 'electron_affinity': '-0.46834996342658997', 'bde': '125.05069', 'bde_diff': '0.0'}"
+CC1C(=O)C1([NH])C#N,64.61586904525757,"{'max_spin': '0.85837674', 'spin_buried_vol': '32.534706', 'ionization_energy': '1.9096347093582153', 'electron_affinity': '0.07596778124570847', 'bde': '96.37779', 'bde_diff': '0.0'}"
+N#CC[NH],40.603425400597715,"{'max_spin': '0.8935048', 'spin_buried_vol': '24.183907', 'ionization_energy': '2.852593183517456', 'electron_affinity': '-0.5131155848503113', 'bde': '101.29119', 'bde_diff': '-19.62445'}"
+[CH2]C=C=O,68.8948222398758,"{'max_spin': '0.6132173', 'spin_buried_vol': '24.555687', 'ionization_energy': '-0.06444954127073288', 'electron_affinity': '-1.6336627006530762', 'bde': '89.40089', 'bde_diff': '0.0'}"
+N=C[O],32.31734609603882,"{'max_spin': '0.7918446', 'spin_buried_vol': '21.909576', 'ionization_energy': '3.207535982131958', 'electron_affinity': '1.1971408128738403', 'bde': '102.651344', 'bde_diff': '-3.8962708'}"
+[CH2]N=NN1OC2=C=CC1NOO2,109.6589886035238,"{'max_spin': '0.47317836', 'spin_buried_vol': '44.00522', 'ionization_energy': '0.516918420791626', 'electron_affinity': '-0.9194175601005554', 'bde': '83.34366', 'bde_diff': '0.0'}"
+N#CN[O],75.66007159437453,"{'max_spin': '0.42576912', 'spin_buried_vol': '20.707376', 'ionization_energy': '2.6922786235809326', 'electron_affinity': '0.3050825893878937', 'bde': '76.4638', 'bde_diff': '0.8964691'}"
+[CH2]n1[nH]n(O)c1=NON(C#N)N=O,64.10857218503952,"{'max_spin': '0.4832298', 'spin_buried_vol': '38.27006', 'ionization_energy': '0.1830795407295227', 'electron_affinity': '-0.6191096901893616', 'bde': '93.56835', 'bde_diff': '-12.871941'}"
+O=C=C1[CH]N1,48.21668219566345,"{'max_spin': '0.570017', 'spin_buried_vol': '26.717531', 'ionization_energy': '-0.0009568294044584036', 'electron_affinity': '-0.7319769263267517', 'bde': '96.072815', 'bde_diff': '-14.329613'}"
+C[C]=N,33.78867506980896,"{'max_spin': '0.83286965', 'spin_buried_vol': '25.432158', 'ionization_energy': '-0.9983242750167847', 'electron_affinity': '-1.174772024154663', 'bde': '97.18781', 'bde_diff': '-8.148666'}"
+[O]N=C=O,42.569905519485474,"{'max_spin': '0.5206226', 'spin_buried_vol': '18.601036', 'ionization_energy': '2.781658887863159', 'electron_affinity': '0.6515597105026245', 'bde': '88.96021', 'bde_diff': '30.0'}"
+N#CO[C]=CO,53.40622018916266,"{'max_spin': '0.8391933', 'spin_buried_vol': '34.15257', 'ionization_energy': '1.3537404537200928', 'electron_affinity': '0.3657495081424713', 'bde': '112.530495', 'bde_diff': '-35.056534'}"
+N#CC[C]=N,39.91233932971954,"{'max_spin': '0.80874056', 'spin_buried_vol': '30.349367', 'ionization_energy': '-0.26492974162101746', 'electron_affinity': '-0.7223036885261536', 'bde': '101.526634', 'bde_diff': '-16.292053'}"
+[NH]C=O,25.589937448501587,"{'max_spin': '0.9082402', 'spin_buried_vol': '21.001947', 'ionization_energy': '3.1537673473358154', 'electron_affinity': '1.2549511194229126', 'bde': '113.8171', 'bde_diff': '-20.64434'}"
+O=C=[C]O,78.25088234458651,"{'max_spin': '0.59956545', 'spin_buried_vol': '25.48988', 'ionization_energy': '1.4571166038513184', 'electron_affinity': '0.2444334328174591', 'bde': '95.162254', 'bde_diff': '-19.179184'}"
+N#CC1(OO[NH])ON=C=NN=C2ON21,80.9255234003067,"{'max_spin': '0.5873572', 'spin_buried_vol': '35.293385', 'ionization_energy': '2.2925689220428467', 'electron_affinity': '0.016964323818683624', 'bde': '84.40801', 'bde_diff': '0.0'}"
+[C]#CON=C=NN=N,42.98814916610718,"{'max_spin': '0.58115697', 'spin_buried_vol': '22.045998', 'ionization_energy': '2.2427780628204346', 'electron_affinity': '1.5983878374099731', 'bde': '125.828995', 'bde_diff': '-54.110756'}"
+[CH]=NO,54.90399499450412,"{'max_spin': '0.8202184', 'spin_buried_vol': '21.362194', 'ionization_energy': '0.07070545107126236', 'electron_affinity': '-0.38750794529914856', 'bde': '108.09838', 'bde_diff': '-26.035934'}"
+[CH2]OOC#N,82.32747842584337,"{'max_spin': '0.9023045', 'spin_buried_vol': '26.227488', 'ionization_energy': '1.0247441530227661', 'electron_affinity': '-0.5819569230079651', 'bde': '99.197136', 'bde_diff': '0.0'}"
+C1=C[N]N=1,70.12788183348522,"{'max_spin': '0.7891746', 'spin_buried_vol': '26.433567', 'ionization_energy': '1.3190197944641113', 'electron_affinity': '-0.5185425877571106', 'bde': '77.29607', 'bde_diff': '33.15615'}"
+[NH]N1OOC(N=O)=NN=C(O)O1,78.3236990571022,"{'max_spin': '0.47157785', 'spin_buried_vol': '26.902592', 'ionization_energy': '1.8079754114151', 'electron_affinity': '0.45813456177711487', 'bde': '87.43511', 'bde_diff': '-2.321228'}"
+[C]1=NO1,44.229785323143005,"{'max_spin': '0.50604326', 'spin_buried_vol': '19.531948', 'ionization_energy': '3.9615862369537354', 'electron_affinity': '1.0065069198608398', 'bde': '94.09598', 'bde_diff': '30.0'}"
+[CH]=CCOC=O,91.11846852302551,"{'max_spin': '0.8391043', 'spin_buried_vol': '26.011951', 'ionization_energy': '0.8046413064002991', 'electron_affinity': '-0.5507571697235107', 'bde': '109.82479', 'bde_diff': '-26.742165'}"
+[CH]=C=NOC#CCO,81.53480272633688,"{'max_spin': '0.5388555', 'spin_buried_vol': '31.763643', 'ionization_energy': '1.8840032815933228', 'electron_affinity': '0.10418462008237839', 'bde': '95.50872', 'bde_diff': '-13.618584'}"
+C#C[CH2],42.02648115158081,"{'max_spin': '0.61691785', 'spin_buried_vol': '22.872374', 'ionization_energy': '1.5614476203918457', 'electron_affinity': '-0.7384312152862549', 'bde': '90.84256', 'bde_diff': '0.0'}"
+CC1ON([N]N)N(C2=C=C(ON)n3onc2c3=O)C1=N,124.02643066644669,"{'max_spin': '0.3060908', 'spin_buried_vol': '39.33097', 'ionization_energy': '0.31605249643325806', 'electron_affinity': '-1.0260549783706665', 'bde': '73.95093', 'bde_diff': '12.658539'}"
+NN[CH]C1=C(N=O)C(=O)C1,107.15500688552856,"{'max_spin': '0.33421302', 'spin_buried_vol': '23.865658', 'ionization_energy': '0.3505757749080658', 'electron_affinity': '0.003054000437259674', 'bde': '65.55342', 'bde_diff': '0.0'}"
+[O]C1=C=NO1,80.96806704998016,"{'max_spin': '0.9342542', 'spin_buried_vol': '27.680779', 'ionization_energy': '2.2769463062286377', 'electron_affinity': '0.7109912633895874', 'bde': '65.03884', 'bde_diff': '30.0'}"
+NC([O])C=O,69.2141979932785,"{'max_spin': '0.6933442', 'spin_buried_vol': '28.881407', 'ionization_energy': '2.3099050521850586', 'electron_affinity': '0.9531770944595337', 'bde': '108.52977', 'bde_diff': '-40.24302'}"
+N#C[N]C(=C=O)N=O,94.77298855781555,"{'max_spin': '0.34188688', 'spin_buried_vol': '36.867332', 'ionization_energy': '1.9446592330932617', 'electron_affinity': '0.647468626499176', 'bde': '90.324615', 'bde_diff': '30.0'}"
+[C]#CC(=O)C(O)(O)O,53.63671040534973,"{'max_spin': '0.9148983', 'spin_buried_vol': '24.381624', 'ionization_energy': '3.278773546218872', 'electron_affinity': '1.946629285812378', 'bde': '132.69125', 'bde_diff': '-22.575546'}"
+N#CC(O)C(=O)N=N[O],88.99124443531039,"{'max_spin': '0.48012155', 'spin_buried_vol': '28.205652', 'ionization_energy': '2.5501463413238525', 'electron_affinity': '1.0564205646514893', 'bde': '80.72222', 'bde_diff': '-7.0297623'}"
+N#CC([NH])=C=O,92.84652893883839,"{'max_spin': '0.6159813', 'spin_buried_vol': '27.688272', 'ionization_energy': '1.250223994255066', 'electron_affinity': '-0.41030851006507874', 'bde': '87.7426', 'bde_diff': '0.0'}"
+N#CC#COC[NH],53.67695927619934,"{'max_spin': '0.9033989', 'spin_buried_vol': '23.846903', 'ionization_energy': '2.4366326332092285', 'electron_affinity': '-0.23972541093826294', 'bde': '101.33338', 'bde_diff': '-6.97258'}"
+COC1=NN=[C]1,87.31785460880823,"{'max_spin': '0.55755866', 'spin_buried_vol': '31.370398', 'ionization_energy': '1.8176296949386597', 'electron_affinity': '0.22543808817863464', 'bde': '109.42918', 'bde_diff': '-11.436966'}"
+N=C1OOO[CH]C(=O)N1C#COOO,95.85886147192547,"{'max_spin': '0.59997475', 'spin_buried_vol': '36.761482', 'ionization_energy': '1.4879952669143677', 'electron_affinity': '0.1851029098033905', 'bde': '89.70939', 'bde_diff': '-3.5346832'}"
+O[N]NN=C=NOO,90.7385379076004,"{'max_spin': '0.71503824', 'spin_buried_vol': '26.49045', 'ionization_energy': '0.3052818775177002', 'electron_affinity': '-1.0925830602645874', 'bde': '74.90993', 'bde_diff': '-2.6359787'}"
+N[C]=O,35.73223674297333,"{'max_spin': '0.7117973', 'spin_buried_vol': '21.322102', 'ionization_energy': '-0.0306490920484066', 'electron_affinity': '-0.7787601351737976', 'bde': '93.17276', 'bde_diff': '20.64434'}"
+CON=NC12ON1C21[CH]N=C1,103.91853796584266,"{'max_spin': '0.4126952', 'spin_buried_vol': '32.454433', 'ionization_energy': '0.5429227352142334', 'electron_affinity': '-0.878553569316864', 'bde': '92.40174', 'bde_diff': '0.0'}"
+NOOC#C[O],106.07369315624237,"{'max_spin': '0.5518094', 'spin_buried_vol': '33.66416', 'ionization_energy': '1.8430367708206177', 'electron_affinity': '0.5538670420646667', 'bde': '69.32399', 'bde_diff': '16.228622'}"
+[C]#COOC#N,45.89682352542877,"{'max_spin': '0.5284707', 'spin_buried_vol': '22.320358', 'ionization_energy': '3.6158313751220703', 'electron_affinity': '1.7782520055770874', 'bde': '126.438736', 'bde_diff': '30.0'}"
+[N]=COOC#N,49.3763017824718,"{'max_spin': '0.8467084', 'spin_buried_vol': '22.177769', 'ionization_energy': '2.3518271446228027', 'electron_affinity': '0.1343497633934021', 'bde': '101.39131', 'bde_diff': '7.8995132'}"
+CC1([NH])C(=O)NC1=O,66.47920322418213,"{'max_spin': '0.8640399', 'spin_buried_vol': '34.6812', 'ionization_energy': '2.4797213077545166', 'electron_affinity': '-0.21337294578552246', 'bde': '99.75302', 'bde_diff': '0.0'}"
+N=NC#C[N]N,156.21723419427872,"{'max_spin': '0.32710597', 'spin_buried_vol': '22.572533', 'ionization_energy': '1.0813461542129517', 'electron_affinity': '-0.31220898032188416', 'bde': '69.370575', 'bde_diff': '-4.1075745'}"
+O[N]C1=NOOC1,102.33990246057512,"{'max_spin': '0.384881', 'spin_buried_vol': '31.796106', 'ionization_energy': '2.090639114379883', 'electron_affinity': '0.051996760070323944', 'bde': '79.38991', 'bde_diff': '-8.986725'}"
+N#CC([O])=O,59.53272199630737,"{'max_spin': '0.81046605', 'spin_buried_vol': '25.056025', 'ionization_energy': '4.267197132110596', 'electron_affinity': '2.751508951187134', 'bde': '116.46581', 'bde_diff': '30.0'}"
+CC12N=C1NN=C[N]N(O)O2,159.03378674387932,"{'max_spin': '0.24921314', 'spin_buried_vol': '35.9734', 'ionization_energy': '0.7690411806106567', 'electron_affinity': '-0.2124885618686676', 'bde': '71.61432', 'bde_diff': '4.3980484'}"
+C#CC1CN1N1[CH]C=C=NC1=O,115.54320643629347,"{'max_spin': '0.8318791', 'spin_buried_vol': '34.647594', 'ionization_energy': '0.5943528413772583', 'electron_affinity': '-0.6194536685943604', 'bde': '76.69858', 'bde_diff': '0.0'}"
+[C]1=CC#C1,109.77282857894897,"{'max_spin': '0.40388227', 'spin_buried_vol': '29.966942', 'ionization_energy': '0.8164243698120117', 'electron_affinity': '0.024115458130836487', 'bde': '113.398674', 'bde_diff': '0.0'}"
+[CH2]N=CCC,53.68595772981644,"{'max_spin': '0.44198927', 'spin_buried_vol': '25.785421', 'ionization_energy': '-0.47796231508255005', 'electron_affinity': '-1.3572014570236206', 'bde': '87.713326', 'bde_diff': '-1.7100677'}"
+O=[C]C(=C=C=O)OO,110.75619447231293,"{'max_spin': '0.70267105', 'spin_buried_vol': '32.947853', 'ionization_energy': '0.635229229927063', 'electron_affinity': '-0.36889511346817017', 'bde': '92.17887', 'bde_diff': '-5.3923264'}"
+N=NC1(C2=NO2)C[N]1,68.0512535635914,"{'max_spin': '0.8685875', 'spin_buried_vol': '34.67876', 'ionization_energy': '1.7983170747756958', 'electron_affinity': '-0.0015321597456932068', 'bde': '95.380035', 'bde_diff': '-30.31797'}"
+N=[C]O,52.643930435180664,"{'max_spin': '0.8788996', 'spin_buried_vol': '21.58891', 'ionization_energy': '-0.2390577495098114', 'electron_affinity': '-0.3593214154243469', 'bde': '103.21488', 'bde_diff': '-4.4598083'}"
+[NH]C(=N)O,50.67511957883835,"{'max_spin': '0.49307552', 'spin_buried_vol': '25.328896', 'ionization_energy': '3.1769556999206543', 'electron_affinity': '0.5326360464096069', 'bde': '103.797806', 'bde_diff': '-3.7186508'}"
+[O]OC(=O)N=O,38.91975247859955,"{'max_spin': '0.7023385', 'spin_buried_vol': '24.036678', 'ionization_energy': '3.312427282333374', 'electron_affinity': '1.219490885734558', 'bde': '94.27386', 'bde_diff': '30.0'}"
+C=[C]O,52.74346915313176,"{'max_spin': '0.83692497', 'spin_buried_vol': '24.56556', 'ionization_energy': '0.17101287841796875', 'electron_affinity': '-0.42977452278137207', 'bde': '107.96588', 'bde_diff': '-25.125763'}"
+[NH]OC#CO,30.509394884109497,"{'max_spin': '0.8166574', 'spin_buried_vol': '21.342266', 'ionization_energy': '1.9523557424545288', 'electron_affinity': '-0.6275182962417603', 'bde': '90.20635', 'bde_diff': '-20.98317'}"
+NOC1(ON2C(=O)C34OC(=O)C(=C23)O4)N=[C]O1,71.48861634731293,"{'max_spin': '0.7080067', 'spin_buried_vol': '31.88895', 'ionization_energy': '1.9631333351135254', 'electron_affinity': '0.6092321276664734', 'bde': '111.31336', 'bde_diff': '-26.966682'}"
+NN(N)C#CC#C[O],106.49969226121902,"{'max_spin': '0.4750043', 'spin_buried_vol': '30.249907', 'ionization_energy': '0.8963536024093628', 'electron_affinity': '0.34039002656936646', 'bde': '68.17101', 'bde_diff': '15.32254'}"
+O=NOC1=N[CH]1,47.04165768623352,"{'max_spin': '0.57725465', 'spin_buried_vol': '25.90439', 'ionization_energy': '0.18465864658355713', 'electron_affinity': '-0.6627703905105591', 'bde': '99.24976', 'bde_diff': '0.0'}"
+C#C[NH],65.1430368593761,"{'max_spin': '0.51180524', 'spin_buried_vol': '22.158905', 'ionization_energy': '2.944126605987549', 'electron_affinity': '0.14330565929412842', 'bde': '86.23642', 'bde_diff': '0.0'}"
+[N]=C=C=O,66.41317144462042,"{'max_spin': '0.35619986', 'spin_buried_vol': '24.149755', 'ionization_energy': '1.3635627031326294', 'electron_affinity': '-0.5345904231071472', 'bde': '82.99213', 'bde_diff': '30.0'}"
+CC(C#N)=NN=[N],92.50840769495282,"{'max_spin': '0.68912256', 'spin_buried_vol': '20.666906', 'ionization_energy': '0.7099590301513672', 'electron_affinity': '-1.0479297637939453', 'bde': '70.454666', 'bde_diff': '17.103432'}"
+N[N]C(N)N,84.95027518378838,"{'max_spin': '0.672377', 'spin_buried_vol': '36.101143', 'ionization_energy': '-0.028614427894353867', 'electron_affinity': '-1.6430939435958862', 'bde': '80.45198', 'bde_diff': '0.06428528'}"
+N#C[NH],45.29615890979767,"{'max_spin': '0.4869594', 'spin_buried_vol': '19.644129', 'ionization_energy': '4.063760280609131', 'electron_affinity': '1.0390764474868774', 'bde': '96.56655', 'bde_diff': '0.0'}"
+O=[C]O,64.39453367676053,"{'max_spin': '0.7846209', 'spin_buried_vol': '20.175257', 'ionization_energy': '0.4622029960155487', 'electron_affinity': '-0.10030997544527054', 'bde': '98.572334', 'bde_diff': '14.308113'}"
+[CH2]C#CNCO,67.72840398443597,"{'max_spin': '0.547754', 'spin_buried_vol': '22.79402', 'ionization_energy': '0.017349723726511', 'electron_affinity': '-1.074323058128357', 'bde': '86.07423', 'bde_diff': '-4.352066'}"
+[CH2]C1C#CO1,97.01020395755768,"{'max_spin': '0.39294645', 'spin_buried_vol': '34.748703', 'ionization_energy': '0.4478156864643097', 'electron_affinity': '-0.9862217307090759', 'bde': '100.82519', 'bde_diff': '-3.0701904'}"
+C#CON=C[C](N=C=C=O)C(=O)O,122.96633005142212,"{'max_spin': '0.30821872', 'spin_buried_vol': '38.377266', 'ionization_energy': '1.0313483476638794', 'electron_affinity': '0.5476288199424744', 'bde': '76.121956', 'bde_diff': '32.072937'}"
+C=N[CH]N,75.0515313744545,"{'max_spin': '0.4798636', 'spin_buried_vol': '24.044712', 'ionization_energy': '-0.9433012008666992', 'electron_affinity': '-1.728094458580017', 'bde': '74.04664', 'bde_diff': '0.0'}"
+N#CC1=C(N[O])O1,110.0397043824196,"{'max_spin': '0.36619493', 'spin_buried_vol': '22.046112', 'ionization_energy': '1.5558249950408936', 'electron_affinity': '0.06951425224542618', 'bde': '81.65244', 'bde_diff': '-1.6020279'}"
+[NH]N=C1N=C(C#CC(N=N)=NN=O)n2c3c([nH]c2=O)C13,135.41782104117533,"{'max_spin': '0.33510995', 'spin_buried_vol': '26.371084', 'ionization_energy': '0.9781387448310852', 'electron_affinity': '-0.063311368227005', 'bde': '80.97036', 'bde_diff': '-15.562248'}"
+[O]N1NC2(OC2=O)O1,95.75926792621613,"{'max_spin': '0.5783047', 'spin_buried_vol': '24.674503', 'ionization_energy': '1.793300747871399', 'electron_affinity': '0.4708213210105896', 'bde': '74.39684', 'bde_diff': '2.0567093'}"
+[N]=C1ON1N=O,59.80056955133165,"{'max_spin': '0.72425324', 'spin_buried_vol': '25.585163', 'ionization_energy': '2.370938301086426', 'electron_affinity': '0.7449336051940918', 'bde': '96.32729', 'bde_diff': '30.0'}"
+O=C=[C]N=O,80.99747175829751,"{'max_spin': '0.29137313', 'spin_buried_vol': '24.916498', 'ionization_energy': '1.8871420621871948', 'electron_affinity': '0.8110788464546204', 'bde': '88.13948', 'bde_diff': '30.0'}"
+[O]ONON=C(ON=NN=O)n1c#co1,141.47696188092232,"{'max_spin': '0.24433051', 'spin_buried_vol': '31.906982', 'ionization_energy': '1.1133259534835815', 'electron_affinity': '-0.15591076016426086', 'bde': '83.70444', 'bde_diff': '-6.603897'}"
+[N]=C(O)OOOC#N,38.38232135772705,"{'max_spin': '0.8386979', 'spin_buried_vol': '30.317217', 'ionization_energy': '2.4236440658569336', 'electron_affinity': '0.5635461807250977', 'bde': '105.83241', 'bde_diff': '-3.5112305'}"
+C#CN(C)[O],98.26419018847602,"{'max_spin': '0.46964645', 'spin_buried_vol': '27.836643', 'ionization_energy': '1.4666236639022827', 'electron_affinity': '-0.44017454981803894', 'bde': '70.592415', 'bde_diff': '24.335571'}"
+N=C(OOO)OC1=NN=NN=C=C(C(=N[O])OCO)O1,84.36041706800461,"{'max_spin': '0.44414893', 'spin_buried_vol': '31.567863', 'ionization_energy': '1.7786967754364014', 'electron_affinity': '0.5934726595878601', 'bde': '84.97019', 'bde_diff': '-0.56427'}"
+O=[C]C1=C=NOO1,123.33183685370854,"{'max_spin': '0.57516587', 'spin_buried_vol': '35.697906', 'ionization_energy': '0.7185705900192261', 'electron_affinity': '-0.46367257833480835', 'bde': '91.19857', 'bde_diff': '30.0'}"
+N=C=NC[O],51.89967034544263,"{'max_spin': '0.90477824', 'spin_buried_vol': '23.475393', 'ionization_energy': '2.498450994491577', 'electron_affinity': '0.9026407599449158', 'bde': '103.68917', 'bde_diff': '-14.893524'}"
+[NH]CN,28.028820395469666,"{'max_spin': '0.9162429', 'spin_buried_vol': '23.840965', 'ionization_energy': '1.6333578824996948', 'electron_affinity': '-0.9835384488105774', 'bde': '97.84041', 'bde_diff': '-8.331322'}"
+N=NC1(N(O)OC(=O)C(=NO)O[O])C#CN1ON=O,89.85306458813803,"{'max_spin': '0.51849884', 'spin_buried_vol': '45.91282', 'ionization_energy': '1.131258249282837', 'electron_affinity': '0.5223587155342102', 'bde': '90.10876', 'bde_diff': '-22.912315'}"
+[CH]=NC=O,58.333660083157675,"{'max_spin': '0.8001369', 'spin_buried_vol': '23.55393', 'ionization_energy': '0.40932175517082214', 'electron_affinity': '-0.4113137125968933', 'bde': '96.94376', 'bde_diff': '-8.603195'}"
+[CH2]C#CN(N)N,42.37938892841339,"{'max_spin': '0.6098198', 'spin_buried_vol': '22.87038', 'ionization_energy': '-0.02186482772231102', 'electron_affinity': '-0.7257953882217407', 'bde': '89.02408', 'bde_diff': '-5.8131256'}"
+[CH]=C=O,37.14571666717529,"{'max_spin': '0.6716409', 'spin_buried_vol': '20.72776', 'ionization_energy': '2.4482178688049316', 'electron_affinity': '0.44762715697288513', 'bde': '105.72883', 'bde_diff': '0.0'}"
+[N]=NN1C(=O)N1C#N,101.20302016394479,"{'max_spin': '0.7634622', 'spin_buried_vol': '22.487823', 'ionization_energy': '1.592414379119873', 'electron_affinity': '0.15904247760772705', 'bde': '69.69523', 'bde_diff': '30.0'}"
+C=[C]NC#N,62.475584745407104,"{'max_spin': '0.86732733', 'spin_buried_vol': '30.841951', 'ionization_energy': '0.22176900506019592', 'electron_affinity': '-0.24098408222198486', 'bde': '109.74407', 'bde_diff': '-24.811958'}"
+N#CN(N=O)O[C]1NO1,82.31611014902592,"{'max_spin': '0.8635109', 'spin_buried_vol': '37.79902', 'ionization_energy': '0.5099645853042603', 'electron_affinity': '0.09149997681379318', 'bde': '105.14709', 'bde_diff': '-24.156624'}"
+[C]#CN(C(N)=O)C(=NC(=N)N)C(C#N)=NON=NC#N,75.0960683141436,"{'max_spin': '0.51313984', 'spin_buried_vol': '29.159618', 'ionization_energy': '2.2267119884490967', 'electron_affinity': '1.141839861869812', 'bde': '121.16723', 'bde_diff': '-23.767014'}"
+[CH2]N=C=C(C#N)C(OOC#N)=C(O)C(N)=C=C,75.49239073480878,"{'max_spin': '0.5686499', 'spin_buried_vol': '23.570929', 'ionization_energy': '0.4333035945892334', 'electron_affinity': '-0.1886036992073059', 'bde': '92.22188', 'bde_diff': '-16.454956'}"
+[CH]=COC(=O)ON,56.628656300050864,"{'max_spin': '0.85181177', 'spin_buried_vol': '24.102076', 'ionization_energy': '1.7032517194747925', 'electron_affinity': '-0.11232136934995651', 'bde': '113.47541', 'bde_diff': '-23.393608'}"
+C=[C]C=C=N,54.3338885307312,"{'max_spin': '0.5097172', 'spin_buried_vol': '29.81975', 'ionization_energy': '-0.38811492919921875', 'electron_affinity': '-0.8261605501174927', 'bde': '106.88671', 'bde_diff': '-41.903328'}"
+CN=C=N[N]N(C)O,105.69346547126771,"{'max_spin': '0.5283369', 'spin_buried_vol': '38.37139', 'ionization_energy': '0.18295735120773315', 'electron_affinity': '-0.9766689538955688', 'bde': '78.33629', 'bde_diff': '-5.642479'}"
+N#CO[CH]N,34.982088804244995,"{'max_spin': '0.8889395', 'spin_buried_vol': '29.429064', 'ionization_energy': '-0.6264216303825378', 'electron_affinity': '-0.9737852215766907', 'bde': '94.89233', 'bde_diff': '0.0'}"
+N#C[C]=N,100.5479587146214,"{'max_spin': '0.5792057', 'spin_buried_vol': '25.529858', 'ionization_energy': '0.7363983988761902', 'electron_affinity': '-0.1840665340423584', 'bde': '96.13596', 'bde_diff': '-3.488243'}"
+NC[O],59.39475619792938,"{'max_spin': '0.7651506', 'spin_buried_vol': '22.652287', 'ionization_energy': '1.8384262323379517', 'electron_affinity': '0.43399694561958313', 'bde': '104.412544', 'bde_diff': '-11.489075'}"
+N[CH]OC#CO,36.18752658367157,"{'max_spin': '0.8643499', 'spin_buried_vol': '29.405022', 'ionization_energy': '-1.1161097288131714', 'electron_affinity': '-1.2853327989578247', 'bde': '93.503654', 'bde_diff': '-24.947266'}"
+[CH2]C1=NO1,64.76912438869476,"{'max_spin': '0.6823433', 'spin_buried_vol': '23.88629', 'ionization_energy': '2.242391347885132', 'electron_affinity': '-0.1418868601322174', 'bde': '83.49163', 'bde_diff': '0.0'}"
+[O]C#COO,101.9076269865036,"{'max_spin': '0.5573402', 'spin_buried_vol': '29.774637', 'ionization_energy': '2.0632576942443848', 'electron_affinity': '0.7764183878898621', 'bde': '69.234795', 'bde_diff': '22.083633'}"
+CC=[N],58.32998204231262,"{'max_spin': '0.7894615', 'spin_buried_vol': '22.803057', 'ionization_energy': '0.9151268005371094', 'electron_affinity': '-1.0848528146743774', 'bde': '89.03915', 'bde_diff': '1.4683456'}"
+[CH2]C1N=C=NC#CO1,51.55161142349243,"{'max_spin': '0.6224544', 'spin_buried_vol': '32.67433', 'ionization_energy': '1.6011592149734497', 'electron_affinity': '-0.6814308762550354', 'bde': '101.91037', 'bde_diff': '-17.638153'}"
+[O]N=NN1NC23OC2=NN1O3,75.16286068303245,"{'max_spin': '0.48296982', 'spin_buried_vol': '28.1803', 'ionization_energy': '1.1228368282318115', 'electron_affinity': '0.5641445517539978', 'bde': '83.23638', 'bde_diff': '-3.4231415'}"
+C#C[CH]C#N,80.81330216143813,"{'max_spin': '0.4479679', 'spin_buried_vol': '31.111668', 'ionization_energy': '2.3507089614868164', 'electron_affinity': '0.11039973050355911', 'bde': '83.399666', 'bde_diff': '0.0'}"
+[O]C#CN=O,55.13444500310079,"{'max_spin': '0.41196567', 'spin_buried_vol': '19.392242', 'ionization_energy': '2.71020770072937', 'electron_affinity': '0.8936197757720947', 'bde': '58.355213', 'bde_diff': '30.0'}"
+CNC[O],57.00683927536011,"{'max_spin': '0.9129336', 'spin_buried_vol': '27.653519', 'ionization_energy': '1.8595536947250366', 'electron_affinity': '0.5779489874839783', 'bde': '103.196686', 'bde_diff': '-11.488564'}"
+N[C]=NC=C=C=O,65.0367831162044,"{'max_spin': '0.76139283', 'spin_buried_vol': '29.739174', 'ionization_energy': '-0.5906153321266174', 'electron_affinity': '-0.39857232570648193', 'bde': '100.21433', 'bde_diff': '-16.223373'}"
+C1#CN2O[C]12,75.02520287036896,"{'max_spin': '0.54076856', 'spin_buried_vol': '27.063631', 'ionization_energy': '0.2609841823577881', 'electron_affinity': '-0.16167175769805908', 'bde': '106.51818', 'bde_diff': '30.0'}"
+[c]1n[nH]c2non12,113.46774999797344,"{'max_spin': '0.40097103', 'spin_buried_vol': '34.929134', 'ionization_energy': '1.502517580986023', 'electron_affinity': '0.09651977568864822', 'bde': '120.41833', 'bde_diff': '-7.1624527'}"
+C=N[C]=C1C2=NC1(CC)O2,83.0527012348175,"{'max_spin': '0.70758283', 'spin_buried_vol': '43.431843', 'ionization_energy': '0.10911992937326431', 'electron_affinity': '-0.026522375643253326', 'bde': '102.925804', 'bde_diff': '-5.48703'}"
+[NH]C(=O)N=N,59.24764406681061,"{'max_spin': '0.8344361', 'spin_buried_vol': '25.96945', 'ionization_energy': '2.29434871673584', 'electron_affinity': '1.092273473739624', 'bde': '117.08983', 'bde_diff': '-51.565582'}"
+N#COOOOON([O])O,87.06480997800827,"{'max_spin': '0.4477035', 'spin_buried_vol': '34.449986', 'ionization_energy': '1.4242942333221436', 'electron_affinity': '0.5420557856559753', 'bde': '75.75211', 'bde_diff': '0.0'}"
+CON1C2=NC13N=C=C=C2C([NH])=C1ON(O1)N(OO)O3,168.49758556910925,"{'max_spin': '0.19363359', 'spin_buried_vol': '42.43637', 'ionization_energy': '0.9384821057319641', 'electron_affinity': '-0.14293667674064636', 'bde': '79.46148', 'bde_diff': '0.0'}"
+[CH]=C=NC(=NC)NC,80.37664777040482,"{'max_spin': '0.37271103', 'spin_buried_vol': '24.0122', 'ionization_energy': '1.8487883806228638', 'electron_affinity': '-0.12936145067214966', 'bde': '90.5825', 'bde_diff': '-3.6921387'}"
+C=[C]OO,63.26225054264068,"{'max_spin': '0.87465584', 'spin_buried_vol': '29.414522', 'ionization_energy': '0.4074181914329529', 'electron_affinity': '-0.0749124214053154', 'bde': '108.77442', 'bde_diff': '-23.135208'}"
+CON1C(=N)N1[N]O,125.23680942399163,"{'max_spin': '0.8216794', 'spin_buried_vol': '30.83129', 'ionization_energy': '1.040193796157837', 'electron_affinity': '-0.427338182926178', 'bde': '79.278854', 'bde_diff': '-5.9565506'}"
+[CH]=C(C#C)C#CC1=C=N1,118.88087534052984,"{'max_spin': '0.30912802', 'spin_buried_vol': '26.121012', 'ionization_energy': '1.2399815320968628', 'electron_affinity': '-0.02273011952638626', 'bde': '111.148155', 'bde_diff': '0.0'}"
+C=C=C=[N],84.73205125331882,"{'max_spin': '0.68788797', 'spin_buried_vol': '27.834822', 'ionization_energy': '1.8265740871429443', 'electron_affinity': '-0.11504911631345749', 'bde': '78.9889', 'bde_diff': '10.486641'}"
+[C]#CN(O)C#N,40.145750880241394,"{'max_spin': '0.6624957', 'spin_buried_vol': '23.270535', 'ionization_energy': '3.279846429824829', 'electron_affinity': '1.3793208599090576', 'bde': '121.59635', 'bde_diff': '-37.339653'}"
+O=N[C]1C#C1,98.2663136805807,"{'max_spin': '0.31971413', 'spin_buried_vol': '26.424139', 'ionization_energy': '1.419230341911316', 'electron_affinity': '0.34870484471321106', 'bde': '78.594246', 'bde_diff': '30.0'}"
+N=[C]NC#CN(O)O,57.042717286518645,"{'max_spin': '0.76559126', 'spin_buried_vol': '28.38979', 'ionization_energy': '-0.3268207609653473', 'electron_affinity': '-0.4586300849914551', 'bde': '97.20244', 'bde_diff': '-25.206017'}"
+N#CC1(OC#CN(N=C=O)OOOONN(N)[O])OO1,149.1244158233915,"{'max_spin': '0.44750232', 'spin_buried_vol': '36.56655', 'ionization_energy': '1.2239588499069214', 'electron_affinity': '0.07771316915750504', 'bde': '71.60952', 'bde_diff': '7.2221603'}"
+[CH2]C(N)=C=O,74.3567545413971,"{'max_spin': '0.5986632', 'spin_buried_vol': '29.289915', 'ionization_energy': '0.05929524078965187', 'electron_affinity': '-1.3348666429519653', 'bde': '89.46331', 'bde_diff': '-5.6627274'}"
+[NH]C#CN=O,81.79954917941774,"{'max_spin': '0.49662217', 'spin_buried_vol': '19.512297', 'ionization_energy': '2.356731414794922', 'electron_affinity': '0.6531694531440735', 'bde': '74.80639', 'bde_diff': '0.0'}"
+C=C(CN)C(=NO)C1(O[O])C#CC2=NN21,80.8347037434578,"{'max_spin': '0.35812435', 'spin_buried_vol': '48.74092', 'ionization_energy': '2.4208261966705322', 'electron_affinity': '0.373401015996933', 'bde': '83.81193', 'bde_diff': '-8.538864'}"
+N#C[N]O,70.87440049648286,"{'max_spin': '0.5169628', 'spin_buried_vol': '24.323545', 'ionization_energy': '2.9919772148132324', 'electron_affinity': '0.4731541574001312', 'bde': '77.36027', 'bde_diff': '-0.8964691'}"
+C=C=[N],89.75787949562073,"{'max_spin': '0.63944614', 'spin_buried_vol': '21.730186', 'ionization_energy': '2.7722866535186768', 'electron_affinity': '-0.2021481692790985', 'bde': '71.339775', 'bde_diff': '27.738693'}"
+[CH2]C(N)(N)O,63.385483384132385,"{'max_spin': '0.92231673', 'spin_buried_vol': '34.50132', 'ionization_energy': '0.702451229095459', 'electron_affinity': '-1.1838479042053223', 'bde': '101.825935', 'bde_diff': '-0.09333801'}"
+O[C]=NO,65.4323900938034,"{'max_spin': '0.7057615', 'spin_buried_vol': '25.720465', 'ionization_energy': '0.08633545786142349', 'electron_affinity': '-0.03524097055196762', 'bde': '109.11552', 'bde_diff': '-23.964905'}"
+NC=C[N]OON,115.90989154577255,"{'max_spin': '0.4344044', 'spin_buried_vol': '37.63011', 'ionization_energy': '0.14804166555404663', 'electron_affinity': '-1.1984940767288208', 'bde': '70.20656', 'bde_diff': '9.822975'}"
+[NH]NC1=NC(O)=C(N=N)C#CO1,97.75589592967714,"{'max_spin': '0.45352313', 'spin_buried_vol': '25.405466', 'ionization_energy': '1.0019617080688477', 'electron_affinity': '-0.6277901530265808', 'bde': '86.524', 'bde_diff': '-18.059288'}"
+O=NC1(N=O)[N]ON2N3C4=C=C=C=NC23N41,68.08615667479378,"{'max_spin': '0.6354848', 'spin_buried_vol': '42.442703', 'ionization_energy': '2.1012470722198486', 'electron_affinity': '0.35381221771240234', 'bde': '87.165634', 'bde_diff': '30.0'}"
+[NH]C=C(O)N=O,98.55604468073165,"{'max_spin': '0.2525812', 'spin_buried_vol': '31.077818', 'ionization_energy': '1.8442585468292236', 'electron_affinity': '0.2689986526966095', 'bde': '83.5005', 'bde_diff': '-13.19072'}"
+N#CC1[C]=NO1,48.48166370391846,"{'max_spin': '0.66602564', 'spin_buried_vol': '31.782946', 'ionization_energy': '2.286059617996216', 'electron_affinity': '0.33076614141464233', 'bde': '109.55525', 'bde_diff': '-21.976067'}"
+N#CC(=O)O[NH],55.57284688949585,"{'max_spin': '0.8673785', 'spin_buried_vol': '23.94177', 'ionization_energy': '2.7477645874023438', 'electron_affinity': '-0.026445411145687103', 'bde': '90.17825', 'bde_diff': '0.0'}"
+[CH]=CC12ON1C2(OC#N)OC(=O)OO,85.68155619927813,"{'max_spin': '0.7513622', 'spin_buried_vol': '30.111544', 'ionization_energy': '1.5194098949432373', 'electron_affinity': '-0.12796762585639954', 'bde': '109.8564', 'bde_diff': '-13.980522'}"
+[CH]=NC(=N)C#N,58.95954333884376,"{'max_spin': '0.755367', 'spin_buried_vol': '25.197683', 'ionization_energy': '0.21574750542640686', 'electron_affinity': '-0.41571804881095886', 'bde': '99.6936', 'bde_diff': '0.0'}"
+NC1=c2oc3nc2c2nn4n(c3-2)OOCC14[O],55.33697032928467,"{'max_spin': '0.74189425', 'spin_buried_vol': '42.431683', 'ionization_energy': '1.3616359233856201', 'electron_affinity': '0.8305016756057739', 'bde': '113.05359', 'bde_diff': '-28.105255'}"
+[CH2]NC(=O)C#CN=C=O,63.35425694499696,"{'max_spin': '0.7420068', 'spin_buried_vol': '26.517014', 'ionization_energy': '0.28566601872444153', 'electron_affinity': '-1.307583212852478', 'bde': '91.983116', 'bde_diff': '0.0'}"
+N#COC1=C=[C]1,48.95471382141113,"{'max_spin': '0.5463848', 'spin_buried_vol': '26.273954', 'ionization_energy': '1.360716462135315', 'electron_affinity': '0.7078182101249695', 'bde': '108.919655', 'bde_diff': '30.0'}"
+[CH]1N=C1c1no[nH]1,64.41055226325989,"{'max_spin': '0.25553167', 'spin_buried_vol': '27.187136', 'ionization_energy': '-0.41257497668266296', 'electron_affinity': '-1.0849772691726685', 'bde': '101.62936', 'bde_diff': '-19.88021'}"
+O=c1[c]n1,69.04929971694946,"{'max_spin': '0.7273271', 'spin_buried_vol': '30.415655', 'ionization_energy': '2.064974546432495', 'electron_affinity': '0.9077886939048767', 'bde': '101.13166', 'bde_diff': '30.0'}"
+[NH]C=N,50.981518030166626,"{'max_spin': '0.41881168', 'spin_buried_vol': '21.922102', 'ionization_energy': '2.9446680545806885', 'electron_affinity': '0.38731876015663147', 'bde': '101.38481', 'bde_diff': '-4.4659348'}"
+[CH2]C=NN(O)OC#COOC,103.85691477571216,"{'max_spin': '0.59994614', 'spin_buried_vol': '26.143606', 'ionization_energy': '0.9098520278930664', 'electron_affinity': '-0.5447009205818176', 'bde': '85.78385', 'bde_diff': '-10.581024'}"
+[O]C12OON=C1N1C(=C=C=C=O)N12,41.49820804595947,"{'max_spin': '0.8714938', 'spin_buried_vol': '35.0729', 'ionization_energy': '2.0298750400543213', 'electron_affinity': '1.377387523651123', 'bde': '107.90751', 'bde_diff': '30.0'}"
+[NH]C1(N)OC1=N,98.19591295719147,"{'max_spin': '0.67426556', 'spin_buried_vol': '31.909191', 'ionization_energy': '1.335915207862854', 'electron_affinity': '-0.02434971183538437', 'bde': '101.55913', 'bde_diff': '-8.040009'}"
+[CH]=NOC1(OOC=O)OC1=C=NO,70.84351133448737,"{'max_spin': '0.75299835', 'spin_buried_vol': '22.890629', 'ionization_energy': '0.4822928011417389', 'electron_affinity': '0.05362299829721451', 'bde': '107.73922', 'bde_diff': '-24.482132'}"
+[O]C12OC(O)=C1C2=O,100.29663020372391,"{'max_spin': '0.33316812', 'spin_buried_vol': '41.955036', 'ionization_energy': '2.1076102256774902', 'electron_affinity': '0.9404043555259705', 'bde': '95.7961', 'bde_diff': '-22.08207'}"
+CC1(NO)[N]C2N3N=C=NON(C#N)N=NC23C2=C=C21,102.83462727069855,"{'max_spin': '0.6322655', 'spin_buried_vol': '34.447903', 'ionization_energy': '0.8378878831863403', 'electron_affinity': '-0.04063936322927475', 'bde': '94.64267', 'bde_diff': '-22.033318'}"
+[O]C=C=O,121.12412546362194,"{'max_spin': '0.4422835', 'spin_buried_vol': '22.171955', 'ionization_energy': '1.2252991199493408', 'electron_affinity': '-0.4347245991230011', 'bde': '75.98307', 'bde_diff': '19.179184'}"
+CON=C=C=NN=[N],92.66015577316283,"{'max_spin': '0.67608', 'spin_buried_vol': '20.164278', 'ionization_energy': '0.7045665979385376', 'electron_affinity': '-1.053301215171814', 'bde': '71.504944', 'bde_diff': '26.371727'}"
+[N]=COOC1(N(C=O)NN)C2OC2=CCN1N=C=O,89.66017317771912,"{'max_spin': '0.70545495', 'spin_buried_vol': '24.93292', 'ionization_energy': '1.4050639867782593', 'electron_affinity': '-0.1270902454853058', 'bde': '99.6331', 'bde_diff': '-25.348877'}"
+C=C[O],49.00908562115263,"{'max_spin': '0.6952595', 'spin_buried_vol': '23.43348', 'ionization_energy': '2.328399419784546', 'electron_affinity': '0.23743575811386108', 'bde': '82.84012', 'bde_diff': '25.125763'}"
+[N]=C(O)C(N)O,74.4485044138772,"{'max_spin': '0.7902907', 'spin_buried_vol': '29.35066', 'ionization_energy': '1.3668910264968872', 'electron_affinity': '-0.36006009578704834', 'bde': '100.19802', 'bde_diff': '-21.771545'}"
+N#CC#C[O],83.57403963804245,"{'max_spin': '0.4143478', 'spin_buried_vol': '29.29143', 'ionization_energy': '3.6641154289245605', 'electron_affinity': '1.5314346551895142', 'bde': '69.44535', 'bde_diff': '30.0'}"
+[N]=COC1=C(OC#N)O1,95.2393926509789,"{'max_spin': '0.7644749', 'spin_buried_vol': '24.954561', 'ionization_energy': '1.2196985483169556', 'electron_affinity': '0.10088805854320526', 'bde': '99.8372', 'bde_diff': '9.884651'}"
+CC#CC#CN[N]N=O,69.44922894239427,"{'max_spin': '0.31228343', 'spin_buried_vol': '19.800482', 'ionization_energy': '1.4980552196502686', 'electron_affinity': '0.6391701102256775', 'bde': '79.26322', 'bde_diff': '-7.428856'}"
+CN1OC2=NC3=NOC[C]1C(=O)N32,140.91997569799423,"{'max_spin': '0.28774807', 'spin_buried_vol': '54.610306', 'ionization_energy': '0.6763871312141418', 'electron_affinity': '-0.21345221996307373', 'bde': '90.31141', 'bde_diff': '2.6051025'}"
+CN[NH],59.58776066345828,"{'max_spin': '0.67468715', 'spin_buried_vol': '22.803125', 'ionization_energy': '-0.08521439880132675', 'electron_affinity': '-1.836111307144165', 'bde': '79.74074', 'bde_diff': '-2.1227798'}"
+[O]C(N=C=O)=C1C=N1,146.92866734947478,"{'max_spin': '0.46039775', 'spin_buried_vol': '38.19781', 'ionization_energy': '1.253659725189209', 'electron_affinity': '-0.07313214987516403', 'bde': '71.53264', 'bde_diff': '22.19349'}"
+N#CN1C=C1[NH],76.40866725785393,"{'max_spin': '0.69635344', 'spin_buried_vol': '30.985071', 'ionization_energy': '1.460627794265747', 'electron_affinity': '0.42257416248321533', 'bde': '79.689575', 'bde_diff': '0.0'}"
+C=C([NH])C#N,76.38114368915558,"{'max_spin': '0.54523605', 'spin_buried_vol': '28.642946', 'ionization_energy': '2.503382921218872', 'electron_affinity': '-0.09752220660448074', 'bde': '91.66334', 'bde_diff': '0.0'}"
+OC1=CN=C=C=N[C]1N1C=C1,116.19464528560638,"{'max_spin': '0.31383917', 'spin_buried_vol': '33.266098', 'ionization_energy': '0.2853904664516449', 'electron_affinity': '-0.8184009194374084', 'bde': '71.54798', 'bde_diff': '4.8950806'}"
+[N]=C(O)NN,58.38077712059021,"{'max_spin': '0.86911595', 'spin_buried_vol': '26.836575', 'ionization_energy': '1.6440507173538208', 'electron_affinity': '-0.3770054876804352', 'bde': '106.72899', 'bde_diff': '-25.049683'}"
+CN([NH])N=NN=C=O,95.38120673383986,"{'max_spin': '0.7182211', 'spin_buried_vol': '28.198273', 'ionization_energy': '0.546277642250061', 'electron_affinity': '-0.9576584696769714', 'bde': '80.497154', 'bde_diff': '0.0'}"
+[NH]C#CN,115.62269479036333,"{'max_spin': '0.47627178', 'spin_buried_vol': '20.452662', 'ionization_energy': '0.6103575825691223', 'electron_affinity': '-0.6776523590087891', 'bde': '78.090775', 'bde_diff': '0.0'}"
+NNC#C[O],136.2367124557495,"{'max_spin': '0.39973497', 'spin_buried_vol': '31.223461', 'ionization_energy': '0.8067166805267334', 'electron_affinity': '0.052158109843730927', 'bde': '64.15778', 'bde_diff': '6.9340363'}"
+[CH]=CC#CN=O,77.59448050601141,"{'max_spin': '0.72444427', 'spin_buried_vol': '24.614298', 'ionization_energy': '1.6478663682937622', 'electron_affinity': '-0.036244601011276245', 'bde': '111.231026', 'bde_diff': '-30.77678'}"
+C=[C]N,36.891562938690186,"{'max_spin': '0.77533555', 'spin_buried_vol': '25.65834', 'ionization_energy': '-0.8139336705207825', 'electron_affinity': '-0.8193517923355103', 'bde': '105.366455', 'bde_diff': '-15.864456'}"
+C=NN=C1[C]2N=C1N2C1=C=N1,80.60144430398941,"{'max_spin': '0.45190307', 'spin_buried_vol': '28.196598', 'ionization_energy': '0.21360397338867188', 'electron_affinity': '-0.9052472114562988', 'bde': '85.470146', 'bde_diff': '20.512207'}"
+C[C]=Nc1no[nH]1,60.330643355846405,"{'max_spin': '0.44364348', 'spin_buried_vol': '32.512817', 'ionization_energy': '-0.7877392172813416', 'electron_affinity': '-0.693285346031189', 'bde': '100.56457', 'bde_diff': '-18.204277'}"
+C1=NC2=NN(N=1)OC21[N]C12OO2,57.74280429737908,"{'max_spin': '0.6718494', 'spin_buried_vol': '34.472893', 'ionization_energy': '1.4303885698318481', 'electron_affinity': '0.4830063283443451', 'bde': '95.32496', 'bde_diff': '30.0'}"
+O=[C]OC=O,65.19041001796722,"{'max_spin': '0.7392662', 'spin_buried_vol': '27.15372', 'ionization_energy': '0.8760048151016235', 'electron_affinity': '0.3261394798755646', 'bde': '97.32337', 'bde_diff': '0.0'}"
+N#CC(=O)C([NH])(N)N=O,46.35973350490843,"{'max_spin': '0.8671385', 'spin_buried_vol': '38.98723', 'ionization_energy': '2.6117730140686035', 'electron_affinity': '0.30985864996910095', 'bde': '102.4492', 'bde_diff': '0.0'}"
+O=[C]N=C=O,68.84864901644843,"{'max_spin': '0.67565167', 'spin_buried_vol': '25.048416', 'ionization_energy': '0.40743961930274963', 'electron_affinity': '-0.1567525565624237', 'bde': '97.36582', 'bde_diff': '30.0'}"
+[CH]=C=CC=C,94.24845861537115,"{'max_spin': '0.40256742', 'spin_buried_vol': '34.669476', 'ionization_energy': '1.0296825170516968', 'electron_affinity': '-0.7430488467216492', 'bde': '83.94361', 'bde_diff': '0.0'}"
+[C]#CCC,52.17174315452576,"{'max_spin': '0.92974865', 'spin_buried_vol': '23.659176', 'ionization_energy': '2.9366350173950195', 'electron_affinity': '1.4248403310775757', 'bde': '131.546', 'bde_diff': '-43.943047'}"
+[C]#CCN=C,53.604315876960754,"{'max_spin': '0.8963432', 'spin_buried_vol': '23.421474', 'ionization_energy': '3.068585157394409', 'electron_affinity': '1.7203813791275024', 'bde': '131.9081', 'bde_diff': '-53.930687'}"
+[NH]NC=O,48.77499304498944,"{'max_spin': '0.7529807', 'spin_buried_vol': '23.574389', 'ionization_energy': '1.1967366933822632', 'electron_affinity': '-0.8898188471794128', 'bde': '83.39716', 'bde_diff': '-3.0256119'}"
+N#Cn1c2c(n1OOOON=NOOON([O])ON)=C=2,124.99751979112628,"{'max_spin': '0.3881789', 'spin_buried_vol': '53.213657', 'ionization_energy': '0.9824355840682983', 'electron_affinity': '0.4071410000324249', 'bde': '79.01525', 'bde_diff': '5.935051'}"
+[N]=CN1CC2=NN2C2=C(ONO1)O2,109.13286935005868,"{'max_spin': '0.717093', 'spin_buried_vol': '24.292631', 'ionization_energy': '0.9451133608818054', 'electron_affinity': '-0.13137225806713104', 'bde': '99.47239', 'bde_diff': '-21.68032'}"
+N#CN=CO[O],43.880422949790955,"{'max_spin': '0.55891544', 'spin_buried_vol': '21.826195', 'ionization_energy': '3.045224666595459', 'electron_affinity': '0.8564628958702087', 'bde': '92.00332', 'bde_diff': '19.169174'}"
+COC(C)On1[nH]c([O])c1C#N,84.65764353956494,"{'max_spin': '0.4682514', 'spin_buried_vol': '51.041504', 'ionization_energy': '1.2510653734207153', 'electron_affinity': '0.6985682249069214', 'bde': '86.91296', 'bde_diff': '6.909096'}"
+N#CON=CN(N)[C]=O,95.79611733981541,"{'max_spin': '0.67148155', 'spin_buried_vol': '34.107365', 'ionization_energy': '0.5724530816078186', 'electron_affinity': '-0.2643309235572815', 'bde': '95.41601', 'bde_diff': '-10.732475'}"
+C[N]N(C#N)OOON=c1[nH]c1=O,88.14982837438583,"{'max_spin': '0.4927006', 'spin_buried_vol': '37.78486', 'ionization_energy': '1.6743894815444946', 'electron_affinity': '0.33835527300834656', 'bde': '89.62137', 'bde_diff': '-14.382225'}"
+NC([O])=O,52.767641901969895,"{'max_spin': '0.62612504', 'spin_buried_vol': '23.842703', 'ionization_energy': '3.6283648014068604', 'electron_affinity': '1.9071892499923706', 'bde': '112.04812', 'bde_diff': '1.7438278'}"
+[N]=C(N)C#N,60.28901982307434,"{'max_spin': '0.82199323', 'spin_buried_vol': '26.388681', 'ionization_energy': '1.827785849571228', 'electron_affinity': '-0.04533686488866806', 'bde': '99.25169', 'bde_diff': '5.9857483'}"
+[O]n1c#c[nH]1,151.2683631522315,"{'max_spin': '0.38012064', 'spin_buried_vol': '36.37053', 'ionization_energy': '1.1463985443115234', 'electron_affinity': '0.031848132610321045', 'bde': '79.09664', 'bde_diff': '14.409515'}"
+[CH2]ON(O)N(C#N)C#N,84.0314507484436,"{'max_spin': '0.90756774', 'spin_buried_vol': '29.409838', 'ionization_energy': '0.7197161912918091', 'electron_affinity': '-0.7712419629096985', 'bde': '98.991844', 'bde_diff': '-19.029259'}"
+[N]=NN=NN=C=O,67.84005124228341,"{'max_spin': '0.60275936', 'spin_buried_vol': '19.603487', 'ionization_energy': '1.2851710319519043', 'electron_affinity': '-0.8523009419441223', 'bde': '71.590706', 'bde_diff': '30.0'}"
+[O]CO,50.605937004089355,"{'max_spin': '0.93214273', 'spin_buried_vol': '22.213074', 'ionization_energy': '2.232527017593384', 'electron_affinity': '0.7871608734130859', 'bde': '103.7165', 'bde_diff': '-8.286064'}"
+CN([CH]N)OC#N,49.2737911939621,"{'max_spin': '0.74813944', 'spin_buried_vol': '36.680763', 'ionization_energy': '-1.263507604598999', 'electron_affinity': '-1.345336675643921', 'bde': '90.24281', 'bde_diff': '0.0'}"
+[CH]=C(O)CO,82.96111285686491,"{'max_spin': '0.8524647', 'spin_buried_vol': '29.105196', 'ionization_energy': '1.2589689493179321', 'electron_affinity': '-0.39912834763526917', 'bde': '112.46386', 'bde_diff': '-31.094536'}"
+[N]=NON(C=C=O)N=N,94.85740993704114,"{'max_spin': '0.7097934', 'spin_buried_vol': '21.283646', 'ionization_energy': '0.7634646892547607', 'electron_affinity': '-0.9686099290847778', 'bde': '73.5344', 'bde_diff': '0.8712616'}"
+C#C[C]=C,81.3637248107365,"{'max_spin': '0.5568255', 'spin_buried_vol': '28.870392', 'ionization_energy': '1.1392852067947388', 'electron_affinity': '-0.5941532850265503', 'bde': '99.22463', 'bde_diff': '11.992416'}"
+[O]CC=O,52.621403115136275,"{'max_spin': '0.92559344', 'spin_buried_vol': '24.300339', 'ionization_energy': '2.3702232837677', 'electron_affinity': '0.7831634879112244', 'bde': '106.056496', 'bde_diff': '-28.712822'}"
+NONC1=NNN[C]2OC(=N1)C21N=C=NOC12OC2=O,59.95355463027954,"{'max_spin': '0.6705658', 'spin_buried_vol': '37.375828', 'ionization_energy': '-0.20133331418037415', 'electron_affinity': '-0.5596771836280823', 'bde': '98.5221', 'bde_diff': '-24.41639'}"
+COC(C=[N])(OC(OC#N)ONC#N)C12C#CON1O2,104.20725804567337,"{'max_spin': '0.38279423', 'spin_buried_vol': '48.34697', 'ionization_energy': '1.6419743299484253', 'electron_affinity': '-0.35703083872795105', 'bde': '91.022064', 'bde_diff': '-9.626343'}"
+N#CC1=NC(C(=O)[C]=O)=N1,86.99064174720219,"{'max_spin': '0.27091733', 'spin_buried_vol': '29.290045', 'ionization_energy': '1.402078628540039', 'electron_affinity': '0.3204449713230133', 'bde': '84.08483', 'bde_diff': '30.0'}"
+N#C[N]OC(=N)O,55.7370023727417,"{'max_spin': '0.5389581', 'spin_buried_vol': '32.684906', 'ionization_energy': '2.989915132522583', 'electron_affinity': '0.8949860334396362', 'bde': '84.813644', 'bde_diff': '19.742119'}"
+C#CN=[N],85.90213930606842,"{'max_spin': '0.69556206', 'spin_buried_vol': '20.680243', 'ionization_energy': '0.9593991041183472', 'electron_affinity': '-1.3451288938522339', 'bde': '68.56557', 'bde_diff': '57.831154'}"
+[N]=CC(O)=C=O,39.5959666967392,"{'max_spin': '0.71023685', 'spin_buried_vol': '25.10781', 'ionization_energy': '1.334299921989441', 'electron_affinity': '-0.664482831954956', 'bde': '93.53893', 'bde_diff': '-9.382599'}"
+[CH2]C(C)=O,91.98480784893036,"{'max_spin': '0.7384649', 'spin_buried_vol': '28.908052', 'ionization_energy': '1.4918413162231445', 'electron_affinity': '0.07204808294773102', 'bde': '95.05147', 'bde_diff': '0.0'}"
+N[CH]OC1=C=C1,53.636736035346985,"{'max_spin': '0.551742', 'spin_buried_vol': '31.223837', 'ionization_energy': '-1.4376362562179565', 'electron_affinity': '-1.3952006101608276', 'bde': '94.909424', 'bde_diff': '0.0'}"
+N=CO[O],39.563626766204834,"{'max_spin': '0.63657784', 'spin_buried_vol': '21.392519', 'ionization_energy': '2.762988805770874', 'electron_affinity': '0.5513233542442322', 'bde': '87.32075', 'bde_diff': '12.975838'}"
+[O]C1(C(=O)O)C#CC1=C=O,69.97028267383575,"{'max_spin': '0.40699953', 'spin_buried_vol': '40.32026', 'ionization_energy': '1.6772326231002808', 'electron_affinity': '0.8053257465362549', 'bde': '103.392204', 'bde_diff': '8.698433'}"
+[CH2]C(=O)OOC#N,38.11919903755188,"{'max_spin': '0.78946245', 'spin_buried_vol': '27.592321', 'ionization_energy': '2.8614046573638916', 'electron_affinity': '0.5431411266326904', 'bde': '97.919106', 'bde_diff': '0.0'}"
+C[CH]O,57.778223276138306,"{'max_spin': '0.87278545', 'spin_buried_vol': '26.417496', 'ionization_energy': '-0.5416147708892822', 'electron_affinity': '-1.8603309392929077', 'bde': '93.415245', 'bde_diff': '0.0'}"
+N#CNN=C(C#N)ON(O)C1=N[CH]1,44.978519678115845,"{'max_spin': '0.6854285', 'spin_buried_vol': '29.249945', 'ionization_energy': '0.039662692695856094', 'electron_affinity': '-0.7768425941467285', 'bde': '101.2631', 'bde_diff': '-25.393738'}"
+[O]NN=C=C=O,121.92063099145889,"{'max_spin': '0.48606297', 'spin_buried_vol': '21.22378', 'ionization_energy': '1.3700746297836304', 'electron_affinity': '-0.10932613909244537', 'bde': '71.21354', 'bde_diff': '8.781105'}"
+[CH]1N=N1,57.97503493513379,"{'max_spin': '0.8635664', 'spin_buried_vol': '21.487072', 'ionization_energy': '0.42688530683517456', 'electron_affinity': '-0.7937458753585815', 'bde': '107.7721', 'bde_diff': '0.0'}"
+CN([O])C#N,100.27540328034334,"{'max_spin': '0.4826977', 'spin_buried_vol': '27.75422', 'ionization_energy': '2.1525399684906006', 'electron_affinity': '0.1145433560013771', 'bde': '74.59451', 'bde_diff': '21.29721'}"
+[NH]C#CC(=O)O,62.98747408390045,"{'max_spin': '0.4345767', 'spin_buried_vol': '34.71631', 'ionization_energy': '2.9214975833892822', 'electron_affinity': '0.8180786371231079', 'bde': '89.28084', 'bde_diff': '0.0'}"
+[N]=CO,52.76131236553192,"{'max_spin': '0.8652902', 'spin_buried_vol': '21.025824', 'ionization_energy': '1.719723105430603', 'electron_affinity': '-0.37985676527023315', 'bde': '98.75507', 'bde_diff': '3.8962708'}"
+N#C[C]1NC=NN1O,100.95677119493484,"{'max_spin': '0.35076532', 'spin_buried_vol': '43.495037', 'ionization_energy': '-0.5198816657066345', 'electron_affinity': '-0.9365101456642151', 'bde': '73.660286', 'bde_diff': '-2.5031662'}"
+NN1[N]N=CC(=O)O1,80.20352791036878,"{'max_spin': '0.28561908', 'spin_buried_vol': '36.13523', 'ionization_energy': '1.23874032497406', 'electron_affinity': '0.4360944926738739', 'bde': '83.44133', 'bde_diff': '1.9882355'}"
+[O]C(=O)ON=O,48.75816896983555,"{'max_spin': '0.716902', 'spin_buried_vol': '23.684496', 'ionization_energy': '3.660022020339966', 'electron_affinity': '2.6747801303863525', 'bde': '112.32882', 'bde_diff': '30.0'}"
+[N]=NN1C#CC1=O,148.34485239642007,"{'max_spin': '0.35135016', 'spin_buried_vol': '22.463907', 'ionization_energy': '0.8876124024391174', 'electron_affinity': '-0.44448110461235046', 'bde': '71.935455', 'bde_diff': '30.0'}"
+NN=c1n[c]o[nH]oc2oc=2[nH]1,88.45307266712189,"{'max_spin': '0.41135496', 'spin_buried_vol': '34.02082', 'ionization_energy': '0.31147387623786926', 'electron_affinity': '-0.2680783271789551', 'bde': '99.1946', 'bde_diff': '-28.251305'}"
+NC=NN([O])N=O,140.01335150003433,"{'max_spin': '0.44787169', 'spin_buried_vol': '30.499722', 'ionization_energy': '1.0277438163757324', 'electron_affinity': '0.07994315028190613', 'bde': '73.894646', 'bde_diff': '12.555176'}"
+CO[NH],36.999198317527785,"{'max_spin': '0.7966564', 'spin_buried_vol': '22.39607', 'ionization_energy': '1.5470857620239258', 'electron_affinity': '-1.3095239400863647', 'bde': '82.15041', 'bde_diff': '0.0'}"
+[N]=C=N,44.881077349185944,"{'max_spin': '0.49240825', 'spin_buried_vol': '19.50149', 'ionization_energy': '3.6311471462249756', 'electron_affinity': '0.6492461562156677', 'bde': '94.053055', 'bde_diff': '0.0'}"
+O=NC(O)=C1OC2=N[C]1N2,116.5727236079318,"{'max_spin': '0.6552586', 'spin_buried_vol': '40.611073', 'ionization_energy': '0.9250845313072205', 'electron_affinity': '-0.03967822343111038', 'bde': '91.4413', 'bde_diff': '-17.794075'}"
+[NH]COC1=COOO1,54.276482462882996,"{'max_spin': '0.8963805', 'spin_buried_vol': '24.095507', 'ionization_energy': '1.4572105407714844', 'electron_affinity': '-0.37547704577445984', 'bde': '102.44006', 'bde_diff': '-9.720192'}"
+O=c1[nH]oc(=NON=C=NN=[C]O)n1N1C#C1,83.4524775147438,"{'max_spin': '0.3712704', 'spin_buried_vol': '27.015997', 'ionization_energy': '0.011085215955972672', 'electron_affinity': '-0.28007838129997253', 'bde': '107.01266', 'bde_diff': '-19.252983'}"
+N[CH]O,30.811002135276794,"{'max_spin': '0.85854036', 'spin_buried_vol': '23.73802', 'ionization_energy': '-1.634660243988037', 'electron_affinity': '-1.8680449724197388', 'bde': '92.92347', 'bde_diff': '0.0'}"
+NON=NC12C#CON1C21OC#CN1C#CO[O],101.02425003051758,"{'max_spin': '0.34415436', 'spin_buried_vol': '43.231968', 'ionization_energy': '1.7010862827301025', 'electron_affinity': '0.4213302433490753', 'bde': '91.35103', 'bde_diff': '-6.698242'}"
+N#CC[O],27.628780722618103,"{'max_spin': '0.91231185', 'spin_buried_vol': '23.244373', 'ionization_energy': '2.894934892654419', 'electron_affinity': '1.0152713060379028', 'bde': '104.981606', 'bde_diff': '-20.121124'}"
+[CH]=C=C,40.31932921069009,"{'max_spin': '0.6550146', 'spin_buried_vol': '22.793549', 'ionization_energy': '1.5224113464355469', 'electron_affinity': '-0.6140859127044678', 'bde': '90.7634', 'bde_diff': '0.0'}"
+[N]=NC#CN=O,85.34848409039634,"{'max_spin': '0.5296428', 'spin_buried_vol': '20.835266', 'ionization_energy': '1.501947045326233', 'electron_affinity': '-0.4673766493797302', 'bde': '68.64683', 'bde_diff': '30.0'}"
+C[C](N)OC#Cc1c2c(O)nn1C2=O,53.91441595554352,"{'max_spin': '0.72184384', 'spin_buried_vol': '38.05873', 'ionization_energy': '-0.7717194557189941', 'electron_affinity': '-0.5984864830970764', 'bde': '92.08066', 'bde_diff': '-1.8268661'}"
+[CH]=CC,75.35226539203099,"{'max_spin': '0.850142', 'spin_buried_vol': '25.314373', 'ionization_energy': '0.5470865964889526', 'electron_affinity': '-0.7529246807098389', 'bde': '109.65325', 'bde_diff': '-22.517212'}"
+COC1(N=NOC2=NO2)N([C]=N)N1C(=C=NC=O)C#N,85.52105045318604,"{'max_spin': '0.5533767', 'spin_buried_vol': '38.189884', 'ionization_energy': '0.3273012042045593', 'electron_affinity': '-0.10692517459392548', 'bde': '102.97668', 'bde_diff': '-8.173813'}"
+[O]c1noo1,106.21176843983785,"{'max_spin': '0.43412846', 'spin_buried_vol': '32.874744', 'ionization_energy': '1.1872451305389404', 'electron_affinity': '0.16479724645614624', 'bde': '126.76426', 'bde_diff': '30.0'}"
+C=C1[CH]N1,50.647782052201876,"{'max_spin': '0.6176892', 'spin_buried_vol': '27.134783', 'ionization_energy': '0.027815256267786026', 'electron_affinity': '-0.8965610265731812', 'bde': '95.61589', 'bde_diff': '-13.992828'}"
+O=C1C#CN1[CH]O,58.14404046535492,"{'max_spin': '0.5045908', 'spin_buried_vol': '33.37358', 'ionization_energy': '-0.41292402148246765', 'electron_affinity': '-0.9754617810249329', 'bde': '92.32685', 'bde_diff': '0.0'}"
+C=N[C](O)C#N,115.09489199944903,"{'max_spin': '0.34889755', 'spin_buried_vol': '36.84946', 'ionization_energy': '0.4215547740459442', 'electron_affinity': '-0.5840708017349243', 'bde': '74.183205', 'bde_diff': '23.828964'}"
+[CH2]C(=N)OC#N,72.24592661857605,"{'max_spin': '0.62020934', 'spin_buried_vol': '28.256393', 'ionization_energy': '2.622980833053589', 'electron_affinity': '0.018629930913448334', 'bde': '96.13644', 'bde_diff': '0.0'}"
+[CH2]CC=O,57.02355098724365,"{'max_spin': '0.90818834', 'spin_buried_vol': '27.432968', 'ionization_energy': '1.0123426914215088', 'electron_affinity': '-1.477125883102417', 'bde': '100.505516', 'bde_diff': '-12.3162'}"
+[O]NC=O,85.88322514295578,"{'max_spin': '0.51496136', 'spin_buried_vol': '22.178015', 'ionization_energy': '2.2011728286743164', 'electron_affinity': '0.18176940083503723', 'bde': '74.93005', 'bde_diff': '10.15686'}"
+[CH2]C#CN=N,112.3193308200155,"{'max_spin': '0.37908432', 'spin_buried_vol': '22.362577', 'ionization_energy': '1.2334976196289062', 'electron_affinity': '-0.12274685502052307', 'bde': '85.41505', 'bde_diff': '-17.739845'}"
+N#CC(=O)ON=NC1=C=C=NN1O[O],76.78328919410706,"{'max_spin': '0.60780704', 'spin_buried_vol': '32.17364', 'ionization_energy': '1.8949600458145142', 'electron_affinity': '0.42230018973350525', 'bde': '86.31023', 'bde_diff': '30.0'}"
+CN[C]1C(=O)N=C1N,87.9310395377023,"{'max_spin': '0.3034021', 'spin_buried_vol': '34.677937', 'ionization_energy': '0.25405749678611755', 'electron_affinity': '-0.6618354916572571', 'bde': '79.35075', 'bde_diff': '12.759094'}"
+N=CC#C[O],79.75722146034241,"{'max_spin': '0.528736', 'spin_buried_vol': '31.194021', 'ionization_energy': '2.735302209854126', 'electron_affinity': '0.8553667664527893', 'bde': '69.158', 'bde_diff': '21.693169'}"
+CC[NH],30.17118525505066,"{'max_spin': '0.895228', 'spin_buried_vol': '24.932587', 'ionization_energy': '1.7488192319869995', 'electron_affinity': '-1.0863882303237915', 'bde': '98.86337', 'bde_diff': '-8.433022'}"
+N#CC(=C[O])CO,96.23121225833893,"{'max_spin': '0.46469468', 'spin_buried_vol': '44.465946', 'ionization_energy': '2.351634979248047', 'electron_affinity': '0.8191042542457581', 'bde': '85.05832', 'bde_diff': '-2.3540802'}"
+OO[CH]N=c1ooo1,66.93055564165117,"{'max_spin': '0.34399185', 'spin_buried_vol': '31.255573', 'ionization_energy': '-0.1895218938589096', 'electron_affinity': '-0.6600131392478943', 'bde': '82.56678', 'bde_diff': '0.0'}"
+N=c1c2c1CC(N=C=O)=C1[C]3C(=C2)C(ON=O)=C31,158.47006985545158,"{'max_spin': '0.22838081', 'spin_buried_vol': '44.88911', 'ionization_energy': '0.639024019241333', 'electron_affinity': '-0.15158268809318542', 'bde': '72.71993', 'bde_diff': '-1.2618027'}"
+[O]OC(O)N=NO,57.12653486217771,"{'max_spin': '0.556603', 'spin_buried_vol': '28.273243', 'ionization_energy': '2.097303867340088', 'electron_affinity': '0.34301599860191345', 'bde': '86.37343', 'bde_diff': '-12.900162'}"
+[NH]ON=COC(=O)C(N)=O,32.72429072856903,"{'max_spin': '0.7885757', 'spin_buried_vol': '22.153076', 'ionization_energy': '1.8732528686523438', 'electron_affinity': '-0.8281461000442505', 'bde': '84.519196', 'bde_diff': '0.0'}"
+[CH]=NC(O)(C=CN)N=C1N=NN1O,59.36010563373566,"{'max_spin': '0.47340053', 'spin_buried_vol': '33.030132', 'ionization_energy': '-0.3819446265697479', 'electron_affinity': '-0.7181096076965332', 'bde': '96.973816', 'bde_diff': '-25.107452'}"
+C(=Nn1oo1)=C1O[CH]O1,61.74988555908203,"{'max_spin': '0.26431084', 'spin_buried_vol': '24.965427', 'ionization_energy': '-0.023560520261526108', 'electron_affinity': '-0.791182816028595', 'bde': '101.453865', 'bde_diff': '0.0'}"
+C=C1OC1=[N],72.45472156150001,"{'max_spin': '0.55591834', 'spin_buried_vol': '22.927433', 'ionization_energy': '1.5088125467300415', 'electron_affinity': '0.2949834167957306', 'bde': '96.67173', 'bde_diff': '16.188545'}"
+N[C]=C=C=O,67.88199746608734,"{'max_spin': '0.6917284', 'spin_buried_vol': '27.468418', 'ionization_energy': '-0.31720229983329773', 'electron_affinity': '-0.36274853348731995', 'bde': '88.192635', 'bde_diff': '-3.0356064'}"
+[CH]1NN1,49.36216950416565,"{'max_spin': '0.95584667', 'spin_buried_vol': '22.154503', 'ionization_energy': '0.32307326793670654', 'electron_affinity': '-1.038460612297058', 'bde': '104.06498', 'bde_diff': '-19.915398'}"
+CC(N=[N])OOC#Cn1oc(=O)nc1C1(OOO)C#C1,114.11235105139869,"{'max_spin': '0.40144333', 'spin_buried_vol': '26.993689', 'ionization_energy': '0.4504477381706238', 'electron_affinity': '-0.8022009134292603', 'bde': '64.73518', 'bde_diff': '11.646484'}"
+C=NC#CC1(O)C=[C]C#CN=C(OC)C1=C=NC1=CO1,104.05257969243186,"{'max_spin': '0.48915395', 'spin_buried_vol': '24.3944', 'ionization_energy': '0.7060173153877258', 'electron_affinity': '-0.21573087573051453', 'bde': '109.26662', 'bde_diff': '-31.082664'}"
+N=NC(=CN)O[O],120.59925404616763,"{'max_spin': '0.5048875', 'spin_buried_vol': '39.532104', 'ionization_energy': '1.2577590942382812', 'electron_affinity': '-0.23356199264526367', 'bde': '89.327736', 'bde_diff': '-20.44712'}"
+C#CC([CH2])=NOC,73.86639748300826,"{'max_spin': '0.37719166', 'spin_buried_vol': '40.305824', 'ionization_energy': '1.3973309993743896', 'electron_affinity': '-0.594078540802002', 'bde': '88.009346', 'bde_diff': '0.0'}"
+N#CC1(O)[CH]O1,114.9067987203598,"{'max_spin': '0.81682664', 'spin_buried_vol': '30.74813', 'ionization_energy': '0.9318330883979797', 'electron_affinity': '-0.305479496717453', 'bde': '104.5944', 'bde_diff': '-2.30233'}"
+OC=[C]C=C1OOOO1,103.9578649997711,"{'max_spin': '0.65886545', 'spin_buried_vol': '36.534134', 'ionization_energy': '0.5600460171699524', 'electron_affinity': '-0.49383655190467834', 'bde': '100.94477', 'bde_diff': '-29.317612'}"
+N#CC(=O)Oc1c#cn2[nH]n2c1C#C[N]N=O,91.49556922912599,"{'max_spin': '0.27380943', 'spin_buried_vol': '42.117813', 'ionization_energy': '1.5701321363449097', 'electron_affinity': '0.7314709424972534', 'bde': '79.84847', 'bde_diff': '0.6770935'}"
+N#CN(N=C[O])C(=O)OC(=O)NN,73.14487665891647,"{'max_spin': '0.4915649', 'spin_buried_vol': '22.723122', 'ionization_energy': '2.3687100410461426', 'electron_affinity': '1.154678225517273', 'bde': '85.55097', 'bde_diff': '-3.2791977'}"
+N[N]C(O)O,76.55192065238953,"{'max_spin': '0.63613474', 'spin_buried_vol': '33.358658', 'ionization_energy': '0.3151821494102478', 'electron_affinity': '-1.1432249546051025', 'bde': '83.716064', 'bde_diff': '-2.3019028'}"
+C=C([O])C#N,38.75714600086212,"{'max_spin': '0.77856535', 'spin_buried_vol': '27.685413', 'ionization_energy': '2.81706166267395', 'electron_affinity': '0.7355689406394958', 'bde': '85.842186', 'bde_diff': '27.718903'}"
+[CH2]OC,55.222941279411316,"{'max_spin': '0.8861237', 'spin_buried_vol': '24.529127', 'ionization_energy': '-0.1892385333776474', 'electron_affinity': '-1.6049535274505615', 'bde': '95.375534', 'bde_diff': '0.0'}"
+C[CH]C(N)N=C=NC(=O)C#N,70.06279742717743,"{'max_spin': '0.89159065', 'spin_buried_vol': '39.64233', 'ionization_energy': '0.8690119981765747', 'electron_affinity': '-1.381473422050476', 'bde': '98.26868', 'bde_diff': '-15.893974'}"
+N=C=N[C]1N=C2N3OC45OC2(C4=O)N5N=NON13,137.41502249240875,"{'max_spin': '0.35022753', 'spin_buried_vol': '54.9264', 'ionization_energy': '0.21426144242286682', 'electron_affinity': '-0.372537225484848', 'bde': '74.01188', 'bde_diff': '17.369637'}"
+[CH2]ON=C=C=C=O,53.96890962123871,"{'max_spin': '0.8947342', 'spin_buried_vol': '23.70562', 'ionization_energy': '0.18141025304794312', 'electron_affinity': '-1.1520577669143677', 'bde': '97.87667', 'bde_diff': '0.0'}"
+CON=C=[N],62.09014141559602,"{'max_spin': '0.46170372', 'spin_buried_vol': '31.630386', 'ionization_energy': '2.661585807800293', 'electron_affinity': '0.5613974928855896', 'bde': '82.388016', 'bde_diff': '15.637657'}"
+[CH2]C#CNN=N,83.32596848692212,"{'max_spin': '0.5818715', 'spin_buried_vol': '22.72019', 'ionization_energy': '0.5205273032188416', 'electron_affinity': '-0.7755947113037109', 'bde': '88.07848', 'bde_diff': '-14.528557'}"
+N#CC#CC([O])CO,62.36792290210724,"{'max_spin': '0.8723964', 'spin_buried_vol': '30.987743', 'ionization_energy': '2.5763471126556396', 'electron_affinity': '1.1293058395385742', 'bde': '108.27116', 'bde_diff': '-28.358154'}"
+[C]#CC#C,77.40469497442245,"{'max_spin': '0.38026097', 'spin_buried_vol': '21.417744', 'ionization_energy': '3.398413896560669', 'electron_affinity': '1.835058569908142', 'bde': '131.51947', 'bde_diff': '0.0'}"
+[N]=C(O)C#N,37.8061403632164,"{'max_spin': '0.8114576', 'spin_buried_vol': '25.64534', 'ionization_energy': '2.296539068222046', 'electron_affinity': '0.29115232825279236', 'bde': '100.30638', 'bde_diff': '4.081169'}"
+[C]#CC(=O)N=C=O,52.674686670303345,"{'max_spin': '0.90570724', 'spin_buried_vol': '22.960049', 'ionization_energy': '3.509735107421875', 'electron_affinity': '2.2032878398895264', 'bde': '131.90555', 'bde_diff': '30.0'}"
+[CH2]C1C2C#CN2n2c#cnnc(=NO)n1o2,124.09492880105972,"{'max_spin': '0.48146847', 'spin_buried_vol': '36.6086', 'ionization_energy': '0.8479793667793274', 'electron_affinity': '-0.5087756514549255', 'bde': '101.665215', 'bde_diff': '-22.988815'}"
+O=[C]C=O,127.6843489408493,"{'max_spin': '0.46559483', 'spin_buried_vol': '25.96409', 'ionization_energy': '0.8707354068756104', 'electron_affinity': '-0.3221262991428375', 'bde': '85.1222', 'bde_diff': '0.0'}"
+[CH2]Oc1[nH][nH]c1C=C=O,63.785242319107056,"{'max_spin': '0.76347435', 'spin_buried_vol': '26.95896', 'ionization_energy': '0.025037024170160294', 'electron_affinity': '-1.0967997312545776', 'bde': '98.26523', 'bde_diff': '-9.381264'}"
+N#CN1ON2N=C=NC3=NC=[C]C2(O3)N2CC23ON13,100.64979606866837,"{'max_spin': '0.41735694', 'spin_buried_vol': '46.517643', 'ionization_energy': '1.8485108613967896', 'electron_affinity': '0.5739037990570068', 'bde': '114.7071', 'bde_diff': '-8.4622345'}"
+[N]=NC1=C(C#N)OC(=O)C1=O,90.58857682773045,"{'max_spin': '0.6381758', 'spin_buried_vol': '28.332006', 'ionization_energy': '1.532962679862976', 'electron_affinity': '0.47075265645980835', 'bde': '69.863174', 'bde_diff': '30.0'}"
+N#COO[O],51.727289259433746,"{'max_spin': '0.4819362', 'spin_buried_vol': '25.824099', 'ionization_energy': '3.6520602703094482', 'electron_affinity': '0.9081181883811951', 'bde': '86.42651', 'bde_diff': '30.0'}"
+O=[C]ON1N=NC1=C1N=C=NC(=O)N=NO1,55.05078387260437,"{'max_spin': '0.46735442', 'spin_buried_vol': '28.418505', 'ionization_energy': '1.547633171081543', 'electron_affinity': '0.7945637106895447', 'bde': '98.38969', 'bde_diff': '30.0'}"
+CC1[C]=N1,106.4225070476532,"{'max_spin': '0.4320246', 'spin_buried_vol': '28.023737', 'ionization_energy': '1.3692870140075684', 'electron_affinity': '0.06646507233381271', 'bde': '98.181725', 'bde_diff': '-2.407608'}"
+C=C1[CH]C(N)O1,76.19918644428252,"{'max_spin': '0.4744634', 'spin_buried_vol': '37.78635', 'ionization_energy': '1.203397274017334', 'electron_affinity': '-0.8867871165275574', 'bde': '93.643394', 'bde_diff': '0.0'}"
+[C]1=C=C1,124.35692479780741,"{'max_spin': '0.36455503', 'spin_buried_vol': '21.527636', 'ionization_energy': '1.1140124797821045', 'electron_affinity': '0.0034676194190979004', 'bde': '103.5741', 'bde_diff': '0.0'}"
+O=CN1C=C1[N]O,147.22306984024388,"{'max_spin': '0.6289047', 'spin_buried_vol': '34.389412', 'ionization_energy': '1.012182593345642', 'electron_affinity': '-0.05108707398176193', 'bde': '72.435455', 'bde_diff': '0.9704437'}"
+CCC1(C#N)OC1=NN(N(CO)[N]N)n1[nH]o1,102.88194274902344,"{'max_spin': '0.3376503', 'spin_buried_vol': '44.764458', 'ionization_energy': '-0.1994209736585617', 'electron_affinity': '-0.8859054446220398', 'bde': '72.96857', 'bde_diff': '6.786255'}"
+CC([CH]C(=O)C#N)=NN,141.71091657025477,"{'max_spin': '0.3164746', 'spin_buried_vol': '44.60095', 'ionization_energy': '0.8773595094680786', 'electron_affinity': '0.14710786938667297', 'bde': '78.06222', 'bde_diff': '0.0'}"
+[N]=CC(=O)n1c#cc#coo1,50.89940667152405,"{'max_spin': '0.49919116', 'spin_buried_vol': '25.858965', 'ionization_energy': '1.4095830917358398', 'electron_affinity': '0.5573306083679199', 'bde': '91.560616', 'bde_diff': '7.060814'}"
+[CH]=NNC#C,52.18425500392914,"{'max_spin': '0.9208172', 'spin_buried_vol': '23.225115', 'ionization_energy': '-0.008562441915273666', 'electron_affinity': '-0.3295832574367523', 'bde': '103.75838', 'bde_diff': '-20.646881'}"
+C#CN=C[NH],64.33977419137955,"{'max_spin': '0.34881803', 'spin_buried_vol': '31.780676', 'ionization_energy': '2.619145631790161', 'electron_affinity': '0.6702346205711365', 'bde': '94.52686', 'bde_diff': '0.0'}"
+C=C=NN([O])C(=C)C#N,138.0135090372392,"{'max_spin': '0.36270958', 'spin_buried_vol': '35.42851', 'ionization_energy': '1.6666816473007202', 'electron_affinity': '0.04340612143278122', 'bde': '76.36996', 'bde_diff': '13.646088'}"
+C#C[C]1OC1(N)O,83.88704315253665,"{'max_spin': '0.64896303', 'spin_buried_vol': '39.5134', 'ionization_energy': '0.4501683712005615', 'electron_affinity': '-0.5401855111122131', 'bde': '97.789276', 'bde_diff': '4.853943'}"
+[N]=NON=NC#N,79.06632324627466,"{'max_spin': '0.73156285', 'spin_buried_vol': '19.8757', 'ionization_energy': '1.253881573677063', 'electron_affinity': '-0.524197518825531', 'bde': '74.93005', 'bde_diff': '30.0'}"
+[NH]OC(=N)ON,37.67492127418518,"{'max_spin': '0.8528176', 'spin_buried_vol': '24.024355', 'ionization_energy': '2.1052987575531006', 'electron_affinity': '-0.557946503162384', 'bde': '86.73641', 'bde_diff': '0.0'}"
+N#COC(=NO[O])OC=N,46.37425321340561,"{'max_spin': '0.49471167', 'spin_buried_vol': '21.109837', 'ionization_energy': '2.7861526012420654', 'electron_affinity': '0.5694317817687988', 'bde': '85.44293', 'bde_diff': '13.710144'}"
+N#CN=C=NOOC(=O)OOO[O],49.88721263408661,"{'max_spin': '0.525148', 'spin_buried_vol': '26.144611', 'ionization_energy': '3.2603700160980225', 'electron_affinity': '0.7106715440750122', 'bde': '85.32172', 'bde_diff': '30.0'}"
+c1o[nH]n2oc1O[N]2,149.57619900362832,"{'max_spin': '0.55493313', 'spin_buried_vol': '33.188736', 'ionization_energy': '1.1380815505981445', 'electron_affinity': '-0.055949024856090546', 'bde': '73.80388', 'bde_diff': '-2.5401993'}"
+C#CNC=[C]O,65.8578017439161,"{'max_spin': '0.8209668', 'spin_buried_vol': '28.995121', 'ionization_energy': '0.4105028510093689', 'electron_affinity': '-0.3593180179595947', 'bde': '103.216934', 'bde_diff': '-32.95066'}"
+[O]n1onc2n(n1C#CC1=C=C=N1)C2N(O)O,136.9204666529383,"{'max_spin': '0.31175658', 'spin_buried_vol': '52.022034', 'ionization_energy': '1.159805417060852', 'electron_affinity': '0.2089521288871765', 'bde': '79.35878', 'bde_diff': '-7.3916626'}"
+NN(O)C1(ON[O])C#C1,106.17510726622173,"{'max_spin': '0.40711358', 'spin_buried_vol': '44.665462', 'ionization_energy': '0.18359489738941193', 'electron_affinity': '-0.5525903105735779', 'bde': '72.99406', 'bde_diff': '-0.105644226'}"
+N#CC(N=NNN)=N[O],78.26145539964948,"{'max_spin': '0.44750232', 'spin_buried_vol': '24.410168', 'ionization_energy': '1.144593358039856', 'electron_affinity': '0.25261011719703674', 'bde': '85.923775', 'bde_diff': '-7.6609116'}"
+N#CC([N]O)=NN(N)C#N,94.68191679034913,"{'max_spin': '0.373812', 'spin_buried_vol': '45.63301', 'ionization_energy': '1.9677646160125732', 'electron_affinity': '0.30831289291381836', 'bde': '83.70503', 'bde_diff': '-13.023193'}"
+C#C[N]OON=C=C=O,92.22235086985998,"{'max_spin': '0.4500316', 'spin_buried_vol': '36.70909', 'ionization_energy': '2.1108109951019287', 'electron_affinity': '0.1707116663455963', 'bde': '80.03285', 'bde_diff': '40.365807'}"
+N[CH]ON=C(O)OO,39.35918140411377,"{'max_spin': '0.8010459', 'spin_buried_vol': '29.411476', 'ionization_energy': '-1.2898961305618286', 'electron_affinity': '-1.4926942586898804', 'bde': '94.59621', 'bde_diff': '-12.220909'}"
+[CH2]N=NN=C=O,96.97054636478424,"{'max_spin': '0.5283372', 'spin_buried_vol': '23.387405', 'ionization_energy': '0.7572293281555176', 'electron_affinity': '-0.7485289573669434', 'bde': '85.15882', 'bde_diff': '0.0'}"
+N#COOC(=O)OON[O],113.53580123398984,"{'max_spin': '0.49228665', 'spin_buried_vol': '25.27972', 'ionization_energy': '1.722983956336975', 'electron_affinity': '0.026441149413585663', 'bde': '73.166374', 'bde_diff': '3.445961'}"
+[NH]C=NC1OO1,50.357099413871765,"{'max_spin': '0.44448525', 'spin_buried_vol': '22.581362', 'ionization_energy': '2.4728004932403564', 'electron_affinity': '0.5069879293441772', 'bde': '98.24057', 'bde_diff': '0.0'}"
+N#CN1OC1=C=C=C=C=C=C1C#CC(O[NH])=NC1=NN,100.90783241816928,"{'max_spin': '0.33688807', 'spin_buried_vol': '24.172823', 'ionization_energy': '1.3190375566482544', 'electron_affinity': '-0.32422125339508057', 'bde': '88.08696', 'bde_diff': '0.0'}"
+[CH2]N(O)OC#CN=NC#N,97.73313915729523,"{'max_spin': '0.59577733', 'spin_buried_vol': '28.149029', 'ionization_energy': '0.6108144521713257', 'electron_affinity': '-0.23710355162620544', 'bde': '99.02433', 'bde_diff': '-25.107323'}"
+C#CC[NH],30.2533940076828,"{'max_spin': '0.8810902', 'spin_buried_vol': '24.307905', 'ionization_energy': '2.329076051712036', 'electron_affinity': '-0.7730345726013184', 'bde': '100.4233', 'bde_diff': '-20.199486'}"
+[NH]NC(=O)C(O)C=C=O,69.56007763317652,"{'max_spin': '0.68201804', 'spin_buried_vol': '31.029783', 'ionization_energy': '1.1054421663284302', 'electron_affinity': '-0.8405162692070007', 'bde': '84.41057', 'bde_diff': '-6.5853043'}"
+CC=C([O])C1=NOC1N,114.05172467231753,"{'max_spin': '0.67279947', 'spin_buried_vol': '38.79072', 'ionization_energy': '1.4603184461593628', 'electron_affinity': '0.05309981107711792', 'bde': '80.95974', 'bde_diff': '-2.5736694'}"
+CN=C=[C]C(O)NN,96.692775113242,"{'max_spin': '0.4716575', 'spin_buried_vol': '40.729683', 'ionization_energy': '1.5525153875350952', 'electron_affinity': '-0.22172224521636963', 'bde': '97.02387', 'bde_diff': '-16.769737'}"
+[O]OOC(=O)C#CN=O,54.088782370090485,"{'max_spin': '0.4052584', 'spin_buried_vol': '24.351702', 'ionization_energy': '3.1193695068359375', 'electron_affinity': '0.8350452780723572', 'bde': '85.05997', 'bde_diff': '30.0'}"
+C=CC1=C=NO[C]=CC2=C(O2)C2=NC(=N1)N2C#N,99.48681174005782,"{'max_spin': '0.39924812', 'spin_buried_vol': '42.00352', 'ionization_energy': '1.3328075408935547', 'electron_affinity': '0.25499051809310913', 'bde': '112.67052', 'bde_diff': '-6.6434555'}"
+[CH2]N=NN(C#CN1N=c2c(=O)c2=NO1)N=O,127.71324442965643,"{'max_spin': '0.34677252', 'spin_buried_vol': '24.346704', 'ionization_energy': '1.1234184503555298', 'electron_affinity': '-0.08806618303060532', 'bde': '86.92686', 'bde_diff': '0.0'}"
+NC#C[C]=O,47.16645920276642,"{'max_spin': '0.5552854', 'spin_buried_vol': '24.930729', 'ionization_energy': '-0.221297487616539', 'electron_affinity': '-0.8589391708374023', 'bde': '84.23066', 'bde_diff': '4.185753'}"
+O=[C]C1(O)C#CO1,103.85696377073015,"{'max_spin': '0.4222448', 'spin_buried_vol': '34.78546', 'ionization_energy': '0.5125241279602051', 'electron_affinity': '-0.4967139661312103', 'bde': '90.992744', 'bde_diff': '13.839958'}"
+NC1=COON1OC#CO[O],71.51905053853989,"{'max_spin': '0.47854355', 'spin_buried_vol': '20.446228', 'ionization_energy': '1.499340534210205', 'electron_affinity': '0.33288219571113586', 'bde': '91.33239', 'bde_diff': '-9.69886'}"
+N=C=[C]OC(=O)N=O,77.73345291614532,"{'max_spin': '0.6348867', 'spin_buried_vol': '34.477787', 'ionization_energy': '1.8000580072402954', 'electron_affinity': '0.3987274169921875', 'bde': '94.27604', 'bde_diff': '-27.507744'}"
+N#COn1oc2c1N(N=O)C2=C([CH]O)N=O,157.26039857390737,"{'max_spin': '0.21776538', 'spin_buried_vol': '45.137203', 'ionization_energy': '0.9908112287521362', 'electron_affinity': '0.0010363934561610222', 'bde': '80.23813', 'bde_diff': '0.0'}"
+N#CC1(C#CC(=O)ON=N[O])C#CN1N=O,84.25113877228328,"{'max_spin': '0.40248054', 'spin_buried_vol': '39.910652', 'ionization_energy': '1.5926450490951538', 'electron_affinity': '0.5743095874786377', 'bde': '85.85881', 'bde_diff': '30.0'}"
+[C]#CC(C#COC(C)=N)(CN)OO,38.02367942673819,"{'max_spin': '0.8604281', 'spin_buried_vol': '29.43553', 'ionization_energy': '2.6303133964538574', 'electron_affinity': '1.7319575548171997', 'bde': '132.09082', 'bde_diff': '-46.706566'}"
+[NH]NON1C#COOOC(=O)N=N1,128.5117120572499,"{'max_spin': '0.44963172', 'spin_buried_vol': '24.911972', 'ionization_energy': '0.8144394755363464', 'electron_affinity': '-0.4885927736759186', 'bde': '80.03757', 'bde_diff': '-5.326309'}"
+[NH]N=C=NON=NN=NC1=NC12N=C=NC2=O,93.90895599126816,"{'max_spin': '0.27258924', 'spin_buried_vol': '32.538418', 'ionization_energy': '1.5598022937774658', 'electron_affinity': '0.4031829833984375', 'bde': '84.99945', 'bde_diff': '0.0'}"
+C=N[C](O)C(=O)N=NC1=NN=C(N=O)N=NN=C=C=N1,119.05960579429353,"{'max_spin': '0.22632155', 'spin_buried_vol': '41.894173', 'ionization_energy': '1.3024507761001587', 'electron_affinity': '0.312086284160614', 'bde': '68.128624', 'bde_diff': '29.857498'}"
+[NH]C1=CC2=NC1(O)ON2,71.34566468000412,"{'max_spin': '0.40665856', 'spin_buried_vol': '41.678593', 'ionization_energy': '2.368170976638794', 'electron_affinity': '0.3369363248348236', 'bde': '90.88218', 'bde_diff': '-17.095741'}"
+CC1(OC2(ON3C#C3)N(C#N)N2C(O)=NO)[CH]C(=O)O1,99.44503722020559,"{'max_spin': '0.39019477', 'spin_buried_vol': '37.76853', 'ionization_energy': '0.8433460593223572', 'electron_affinity': '0.2589283883571625', 'bde': '100.10347', 'bde_diff': '-15.447563'}"
+[NH]C=C=O,76.40641355514525,"{'max_spin': '0.5437853', 'spin_buried_vol': '22.791428', 'ionization_energy': '0.7148453593254089', 'electron_affinity': '-1.047648310661316', 'bde': '84.826065', 'bde_diff': '0.0'}"
+[NH]C=C=O,76.40641355514525,"{'max_spin': '0.5437853', 'spin_buried_vol': '22.791428', 'ionization_energy': '0.7148453593254089', 'electron_affinity': '-1.047648310661316', 'bde': '84.826065', 'bde_diff': '0.0'}"
+[C]#CC#N,49.11821269989014,"{'max_spin': '0.44747972', 'spin_buried_vol': '21.492199', 'ionization_energy': '4.125031471252441', 'electron_affinity': '2.2685835361480713', 'bde': '132.50102', 'bde_diff': '30.0'}"
+[O]C=CO,129.372321162905,"{'max_spin': '0.5324483', 'spin_buried_vol': '27.959707', 'ionization_energy': '1.2883397340774536', 'electron_affinity': '-0.2091042697429657', 'bde': '71.53307', 'bde_diff': '0.0'}"
+[O]C1=CO1,63.05080997943878,"{'max_spin': '0.73302025', 'spin_buried_vol': '24.701822', 'ionization_energy': '2.275113105773926', 'electron_affinity': '0.9846722483634949', 'bde': '83.34042', 'bde_diff': '-8.082741'}"
+CC([O])C=O,60.92053544521332,"{'max_spin': '0.8868187', 'spin_buried_vol': '30.26147', 'ionization_energy': '2.265371084213257', 'electron_affinity': '0.7947094440460205', 'bde': '105.298775', 'bde_diff': '-31.33403'}"
+[N]=CN=NN,81.67790373734064,"{'max_spin': '0.782866', 'spin_buried_vol': '21.711618', 'ionization_energy': '0.9234815239906311', 'electron_affinity': '-0.6681623458862305', 'bde': '94.79329', 'bde_diff': '-3.117508'}"
+[N]=NC=CN,74.38408408846172,"{'max_spin': '0.7374689', 'spin_buried_vol': '21.30538', 'ionization_energy': '-0.23615235090255737', 'electron_affinity': '-1.8691046237945557', 'bde': '62.07159', 'bde_diff': '26.733997'}"
+N#CC#CN[O],92.99577125481197,"{'max_spin': '0.35767758', 'spin_buried_vol': '25.281782', 'ionization_energy': '2.269103765487671', 'electron_affinity': '0.21775323152542114', 'bde': '73.18577', 'bde_diff': '1.2546387'}"
+C#CC[C]=N,41.29896426200867,"{'max_spin': '0.7843405', 'spin_buried_vol': '30.51599', 'ionization_energy': '-0.5545752048492432', 'electron_affinity': '-0.9285092949867249', 'bde': '100.32947', 'bde_diff': '-18.794853'}"
+NN=[C]C=O,65.93108975887299,"{'max_spin': '0.82859164', 'spin_buried_vol': '32.360672', 'ionization_energy': '-0.03984805569052696', 'electron_affinity': '-0.2058117389678955', 'bde': '108.19744', 'bde_diff': '-16.798904'}"
+N=[C]C=C=C=O,49.34690988063812,"{'max_spin': '0.79603636', 'spin_buried_vol': '29.895855', 'ionization_energy': '-0.3079223930835724', 'electron_affinity': '-0.5303065180778503', 'bde': '93.52778', 'bde_diff': '-3.6636353'}"
+[O]NCN=C=O,76.53665548563004,"{'max_spin': '0.4863803', 'spin_buried_vol': '25.85567', 'ionization_energy': '1.4997097253799438', 'electron_affinity': '-0.683738648891449', 'bde': '72.654915', 'bde_diff': '7.8817673'}"
+CO[C]=NC=O,73.28357601165771,"{'max_spin': '0.7589803', 'spin_buried_vol': '36.23259', 'ionization_energy': '-0.21373549103736877', 'electron_affinity': '-0.0490880087018013', 'bde': '107.26299', 'bde_diff': '-15.6462555'}"
+O[C]=C=CCO,107.6565375838961,"{'max_spin': '0.47034723', 'spin_buried_vol': '27.813065', 'ionization_energy': '0.5740172266960144', 'electron_affinity': '-0.5148922801017761', 'bde': '88.051735', 'bde_diff': '-8.359146'}"
+[O]N=C=CCO,81.51865386111396,"{'max_spin': '0.49822345', 'spin_buried_vol': '19.139153', 'ionization_energy': '1.742688536643982', 'electron_affinity': '0.2019537091255188', 'bde': '83.53207', 'bde_diff': '-0.258255'}"
+[C]#CNC(=O)N=C,48.97060671874454,"{'max_spin': '0.750025', 'spin_buried_vol': '23.795269', 'ionization_energy': '2.7815144062042236', 'electron_affinity': '1.083162546157837', 'bde': '123.03825', 'bde_diff': '-27.983322'}"
+[NH]C#CC(=O)CN,69.040736079216,"{'max_spin': '0.3658839', 'spin_buried_vol': '37.33493', 'ionization_energy': '2.530477285385132', 'electron_affinity': '0.7099155783653259', 'bde': '88.346725', 'bde_diff': '-14.354134'}"
+N#CON([N]O)ON,139.88728499412537,"{'max_spin': '0.8034375', 'spin_buried_vol': '33.609444', 'ionization_energy': '1.0868099927902222', 'electron_affinity': '-0.06433268636465073', 'bde': '77.51408', 'bde_diff': '-5.2899475'}"
+O[CH]O,29.17932963371277,"{'max_spin': '0.86344874', 'spin_buried_vol': '22.351767', 'ionization_energy': '-1.0124428272247314', 'electron_affinity': '-1.5785305500030518', 'bde': '95.430435', 'bde_diff': '0.0'}"
+[CH2]N(C=N)N=NC#N,105.56674070869173,"{'max_spin': '0.42201075', 'spin_buried_vol': '34.32874', 'ionization_energy': '0.5451596975326538', 'electron_affinity': '-0.9477769732475281', 'bde': '94.36923', 'bde_diff': '-1.2659988'}"
+[CH2]N(C=O)N=NN=C=O,91.67505078656333,"{'max_spin': '0.71368915', 'spin_buried_vol': '34.23881', 'ionization_energy': '0.5524598360061646', 'electron_affinity': '-0.9206385016441345', 'bde': '94.74278', 'bde_diff': '0.0'}"
+[CH2]C=C=C(O)N=NC,100.46544523750032,"{'max_spin': '0.48849306', 'spin_buried_vol': '25.293966', 'ionization_energy': '0.8788356781005859', 'electron_affinity': '-0.708267092704773', 'bde': '87.57814', 'bde_diff': '-7.0082626'}"
+CC(=O)NC1=C=C1[O],120.26234952892577,"{'max_spin': '0.5711895', 'spin_buried_vol': '29.96406', 'ionization_energy': '1.0053967237472534', 'electron_affinity': '0.1406608521938324', 'bde': '64.626755', 'bde_diff': '20.068085'}"
+NC(=CC(=O)N=O)C[O],43.07888882500784,"{'max_spin': '0.9010656', 'spin_buried_vol': '27.162437', 'ionization_energy': '1.214282512664795', 'electron_affinity': '0.44493380188941956', 'bde': '103.45733', 'bde_diff': '-22.386398'}"
+N=NN(C#CC(N)=O)C[O],31.953824639320374,"{'max_spin': '0.87584275', 'spin_buried_vol': '25.745962', 'ionization_energy': '1.8405075073242188', 'electron_affinity': '1.1457364559173584', 'bde': '106.92739', 'bde_diff': '-32.26655'}"
+[C]1=CO1,91.46712881326677,"{'max_spin': '0.42013904', 'spin_buried_vol': '21.738665', 'ionization_energy': '1.9429517984390259', 'electron_affinity': '0.4539172351360321', 'bde': '79.13722', 'bde_diff': '0.0'}"
+C[CH]C#N,50.65009891986847,"{'max_spin': '0.59288776', 'spin_buried_vol': '30.205917', 'ionization_energy': '1.7523949146270752', 'electron_affinity': '-0.6158400177955627', 'bde': '91.04879', 'bde_diff': '0.0'}"
+[O]C#CN=C=O,113.60090357065201,"{'max_spin': '0.3178341', 'spin_buried_vol': '29.492609', 'ionization_energy': '2.3056800365448', 'electron_affinity': '0.7451369166374207', 'bde': '65.067406', 'bde_diff': '30.0'}"
+[N]=C1C(=O)C1C(=O)N=O,69.43258821964264,"{'max_spin': '0.6456372', 'spin_buried_vol': '26.714449', 'ionization_energy': '2.011657953262329', 'electron_affinity': '0.5633613467216492', 'bde': '92.679634', 'bde_diff': '1.7072296'}"
+[N]=c1cn1,69.85510904448373,"{'max_spin': '0.4389856', 'spin_buried_vol': '23.07859', 'ionization_energy': '1.1418925523757935', 'electron_affinity': '-0.7659529447555542', 'bde': '89.57764', 'bde_diff': '14.021477'}"
+[O]OC#CO,43.07133638858795,"{'max_spin': '0.54655045', 'spin_buried_vol': '20.398859', 'ionization_energy': '2.564368724822998', 'electron_affinity': '0.5916577577590942', 'bde': '91.31843', 'bde_diff': '-22.083633'}"
+[N]=c1c#c[nH]o1,94.63260516098566,"{'max_spin': '0.6354529', 'spin_buried_vol': '25.680014', 'ionization_energy': '1.309897780418396', 'electron_affinity': '-0.2002943754196167', 'bde': '101.42555', 'bde_diff': '-21.570045'}"
+[N]=C(C=O)OO,40.332906578268314,"{'max_spin': '0.780971', 'spin_buried_vol': '28.633883', 'ionization_energy': '2.1418964862823486', 'electron_affinity': '0.33220717310905457', 'bde': '101.78608', 'bde_diff': '-12.605789'}"
+[CH2]OOOC(=O)N=NC#COOO,103.02043182509286,"{'max_spin': '0.7188844', 'spin_buried_vol': '27.290945', 'ionization_energy': '1.0077335834503174', 'electron_affinity': '-0.5077120661735535', 'bde': '98.40507', 'bde_diff': '-12.230362'}"
+[O]NC#CC=C=C=O,126.73882435900823,"{'max_spin': '0.35494113', 'spin_buried_vol': '25.488857', 'ionization_energy': '1.4285335540771484', 'electron_affinity': '-0.2108275592327118', 'bde': '71.56619', 'bde_diff': '-0.46367645'}"
+C=N[N]C,55.18853497505188,"{'max_spin': '0.50179136', 'spin_buried_vol': '30.278103', 'ionization_energy': '0.12351340800523758', 'electron_affinity': '-0.6506115794181824', 'bde': '86.58591', 'bde_diff': '4.701889'}"
+[N]=NC#CC1=NC1,87.8190404176712,"{'max_spin': '0.6637034', 'spin_buried_vol': '21.00421', 'ionization_energy': '0.9474818110466003', 'electron_affinity': '-0.9015923142433167', 'bde': '68.80935', 'bde_diff': '31.9609'}"
+CC1=N[N]OC23OC12O3,120.40970506838391,"{'max_spin': '0.47374418', 'spin_buried_vol': '33.933643', 'ionization_energy': '1.7201374769210815', 'electron_affinity': '0.10987261682748795', 'bde': '79.09539', 'bde_diff': '8.606087'}"
+N#Cn1[c]n[nH]1,91.55123799187795,"{'max_spin': '0.41171664', 'spin_buried_vol': '33.49788', 'ionization_energy': '1.243398666381836', 'electron_affinity': '0.2413504421710968', 'bde': '110.94919', 'bde_diff': '-13.423462'}"
+[O]C(=C=O)C(O)O,138.5170498745782,"{'max_spin': '0.45431405', 'spin_buried_vol': '31.903967', 'ionization_energy': '1.2762646675109863', 'electron_affinity': '-0.10918904095888138', 'bde': '76.01721', 'bde_diff': '8.696548'}"
+[N]=C1C(C#N)N1N=COC#CO,81.86074554920197,"{'max_spin': '0.63858694', 'spin_buried_vol': '26.948414', 'ionization_energy': '1.4055787324905396', 'electron_affinity': '0.2061443328857422', 'bde': '90.62078', 'bde_diff': '-21.006264'}"
+[O]NN(O)OC#CN=O,113.8179401755333,"{'max_spin': '0.24421695', 'spin_buried_vol': '26.028788', 'ionization_energy': '1.6909559965133667', 'electron_affinity': '0.42794206738471985', 'bde': '71.416756', 'bde_diff': '5.614914'}"
+[C]1=NC1,86.58277780669076,"{'max_spin': '0.48533008', 'spin_buried_vol': '22.93867', 'ionization_energy': '1.7066221237182617', 'electron_affinity': '0.19616761803627014', 'bde': '99.8055', 'bde_diff': '3.1744003'}"
+CC(=C=O)C([NH])N,49.62641227245331,"{'max_spin': '0.8500426', 'spin_buried_vol': '33.20424', 'ionization_energy': '1.7469751834869385', 'electron_affinity': '-0.5333731770515442', 'bde': '99.97123', 'bde_diff': '-18.469307'}"
+[NH]C1=C=C1,62.495939595358735,"{'max_spin': '0.66600287', 'spin_buried_vol': '26.583874', 'ionization_energy': '0.38120514154434204', 'electron_affinity': '-0.47647154331207275', 'bde': '82.21565', 'bde_diff': '0.0'}"
+O=C(OO)C1=[C]O1,90.60715639591218,"{'max_spin': '0.43766373', 'spin_buried_vol': '26.191544', 'ionization_energy': '2.4881913661956787', 'electron_affinity': '1.2131119966506958', 'bde': '80.32032', 'bde_diff': '15.349823'}"
+C[N]OC#N,49.50539074625288,"{'max_spin': '0.848778', 'spin_buried_vol': '30.159023', 'ionization_energy': '2.1742446422576904', 'electron_affinity': '-0.5066708326339722', 'bde': '88.88602', 'bde_diff': '7.1527405'}"
+[CH]=NC(=C)O,41.295857429504395,"{'max_spin': '0.7039418', 'spin_buried_vol': '26.492949', 'ionization_energy': '-0.28779587149620056', 'electron_affinity': '-0.7618207931518555', 'bde': '102.46491', 'bde_diff': '-20.478622'}"
+CCC([O])=O,82.07290196418762,"{'max_spin': '0.44702947', 'spin_buried_vol': '29.424376', 'ionization_energy': '3.2395637035369873', 'electron_affinity': '1.9657093286514282', 'bde': '111.914894', 'bde_diff': '-20.142647'}"
+[CH2]C#CC#CC#N,71.36874013074808,"{'max_spin': '0.4877971', 'spin_buried_vol': '22.745966', 'ionization_energy': '1.9464150667190552', 'electron_affinity': '0.10188212245702744', 'bde': '86.657646', 'bde_diff': '0.0'}"
+N1=C2O[C]12,74.04504704475403,"{'max_spin': '0.52847517', 'spin_buried_vol': '25.468805', 'ionization_energy': '0.3364947736263275', 'electron_affinity': '-0.020454157143831253', 'bde': '102.60369', 'bde_diff': '30.0'}"
+[N]=C=C=N,126.96003922394345,"{'max_spin': '0.50431526', 'spin_buried_vol': '24.72683', 'ionization_energy': '0.8783062696456909', 'electron_affinity': '-0.5390519499778748', 'bde': '78.23117', 'bde_diff': '0.0'}"
+CNNNC=C(C)[O],107.43059418882643,"{'max_spin': '0.31614333', 'spin_buried_vol': '42.463234', 'ionization_energy': '0.14537054300308228', 'electron_affinity': '-0.5627710819244385', 'bde': '67.71162', 'bde_diff': '-2.0800247'}"
+[C]1=C=C=C1,76.7129625082016,"{'max_spin': '0.5180443', 'spin_buried_vol': '27.615177', 'ionization_energy': '0.2180071771144867', 'electron_affinity': '-0.08906238526105881', 'bde': '98.70728', 'bde_diff': '0.0'}"
+CN(C#N)[N]C(=C=O)C(=C=O)C#CC#N,135.2898479274341,"{'max_spin': '0.4258339', 'spin_buried_vol': '48.654205', 'ionization_energy': '0.7418547868728638', 'electron_affinity': '-0.21546703577041626', 'bde': '86.94235', 'bde_diff': '9.2992325'}"
+C[C]=O,37.67444145679474,"{'max_spin': '0.727066', 'spin_buried_vol': '24.02774', 'ionization_energy': '-0.2441990077495575', 'electron_affinity': '-1.104454517364502', 'bde': '89.13186', 'bde_diff': '4.807495'}"
+NC(O)=C=C=[C]N=O,101.41861844062807,"{'max_spin': '0.3287588', 'spin_buried_vol': '24.836367', 'ionization_energy': '0.8844807147979736', 'electron_affinity': '0.2920589745044708', 'bde': '79.231026', 'bde_diff': '-18.412186'}"
+[CH2]ON1C=C1,56.01303970813751,"{'max_spin': '0.91102403', 'spin_buried_vol': '26.564241', 'ionization_energy': '-0.08688842505216599', 'electron_affinity': '-1.3600369691848755', 'bde': '97.22373', 'bde_diff': '-1.782341'}"
+[C]#CNN=NO,62.086453557014465,"{'max_spin': '0.6832437', 'spin_buried_vol': '21.248638', 'ionization_energy': '1.8541531562805176', 'electron_affinity': '0.6769170761108398', 'bde': '121.89767', 'bde_diff': '-38.973602'}"
+CC([NH])c1non1C=O,114.94076934882573,"{'max_spin': '0.5610557', 'spin_buried_vol': '35.02664', 'ionization_energy': '0.9446184039115906', 'electron_affinity': '-0.5423088073730469', 'bde': '101.11177', 'bde_diff': '-28.631447'}"
+CC1(N=[N])C2=NC1=N2,101.58137845993042,"{'max_spin': '0.52955556', 'spin_buried_vol': '28.059156', 'ionization_energy': '0.2954496443271637', 'electron_affinity': '-1.2376632690429688', 'bde': '64.384995', 'bde_diff': '37.409233'}"
+[O]C1C=N1,79.07703119516373,"{'max_spin': '0.40215322', 'spin_buried_vol': '24.184692', 'ionization_energy': '2.2145795822143555', 'electron_affinity': '0.654646098613739', 'bde': '91.310974', 'bde_diff': '8.048264'}"
+C1=N[CH]N=1,100.5796741758074,"{'max_spin': '0.51363164', 'spin_buried_vol': '27.500473', 'ionization_energy': '0.6539345979690552', 'electron_affinity': '-0.9409647583961487', 'bde': '89.54479', 'bde_diff': '0.0'}"
+O=[C]N1C=C=C1C=O,69.82666516304016,"{'max_spin': '0.7725071', 'spin_buried_vol': '33.45202', 'ionization_energy': '0.38136205077171326', 'electron_affinity': '-0.19454678893089294', 'bde': '95.86049', 'bde_diff': '-12.82621'}"
+[NH]OC(=O)N=O,52.895899046744624,"{'max_spin': '0.8765879', 'spin_buried_vol': '23.780302', 'ionization_energy': '2.67025089263916', 'electron_affinity': '0.1025133952498436', 'bde': '88.1604', 'bde_diff': '0.0'}"
+CN(O)[N]CNN,69.64924377202989,"{'max_spin': '0.6323105', 'spin_buried_vol': '42.401535', 'ionization_energy': '-0.28808560967445374', 'electron_affinity': '-1.2031397819519043', 'bde': '81.876114', 'bde_diff': '-10.74942'}"
+NN(O)C(O[O])OC(=C=O)N=C=O,95.6874275973865,"{'max_spin': '0.52499765', 'spin_buried_vol': '32.43167', 'ionization_energy': '1.6949619054794312', 'electron_affinity': '0.1812807023525238', 'bde': '83.99852', 'bde_diff': '-8.313049'}"
+N[CH]NO,37.08805847167969,"{'max_spin': '0.8467312', 'spin_buried_vol': '29.424618', 'ionization_energy': '-1.864026427268982', 'electron_affinity': '-1.7953685522079468', 'bde': '92.37827', 'bde_diff': '-19.663223'}"
+O=C1C#CC23N=C([CH]NO2)N3O1,89.61743938922882,"{'max_spin': '0.52418464', 'spin_buried_vol': '40.82667', 'ionization_energy': '0.3642413318157196', 'electron_affinity': '-0.32463905215263367', 'bde': '86.47907', 'bde_diff': '-3.3211365'}"
+N=C1N=N[CH]C#CO1,115.8446324467659,"{'max_spin': '0.33211812', 'spin_buried_vol': '32.45054', 'ionization_energy': '1.6929841041564941', 'electron_affinity': '0.39061209559440613', 'bde': '70.29954', 'bde_diff': '0.0'}"
+C#CC(=O)O[O],36.8593624830246,"{'max_spin': '0.7310849', 'spin_buried_vol': '23.413607', 'ionization_energy': '3.250333070755005', 'electron_affinity': '1.1610194444656372', 'bde': '94.93633', 'bde_diff': '37.490593'}"
+CC(=O)C[NH],34.82044017314911,"{'max_spin': '0.86975914', 'spin_buried_vol': '28.308397', 'ionization_energy': '2.2681045532226562', 'electron_affinity': '-0.7998084425926208', 'bde': '100.43532', 'bde_diff': '-26.568657'}"
+NOC(=O)[C]=C=O,55.506330490112305,"{'max_spin': '0.59572506', 'spin_buried_vol': '35.292583', 'ionization_energy': '2.934075117111206', 'electron_affinity': '0.9237669110298157', 'bde': '107.24562', 'bde_diff': '-18.435059'}"
+NON1C2(N)[C]3C(=C=O)C312,79.72349536418915,"{'max_spin': '0.681788', 'spin_buried_vol': '38.812897', 'ionization_energy': '1.0558732748031616', 'electron_affinity': '0.42755699157714844', 'bde': '106.92869', 'bde_diff': '-24.435928'}"
+CNNC(OOC(C)=[C]OC)=C(OON)OC1=C=C1C,75.37920898199081,"{'max_spin': '0.35948613', 'spin_buried_vol': '43.353516', 'ionization_energy': '-0.2899136245250702', 'electron_affinity': '-0.8156929016113281', 'bde': '109.5543', 'bde_diff': '-41.937782'}"
+N=N[C]=O,92.84396457672119,"{'max_spin': '0.6258483', 'spin_buried_vol': '24.13638', 'ionization_energy': '0.6668342351913452', 'electron_affinity': '0.014981836080551147', 'bde': '87.97833', 'bde_diff': '-26.795197'}"
+N#CC(=O)C(=O)N(N=N)C(N=C=N)=NNC([NH])=O,47.82511866092682,"{'max_spin': '0.5650832', 'spin_buried_vol': '26.079279', 'ionization_energy': '1.566028118133545', 'electron_affinity': '0.8738266229629517', 'bde': '113.76419', 'bde_diff': '-41.98736'}"
+N#CO[NH],52.54682791233063,"{'max_spin': '0.8769123', 'spin_buried_vol': '21.392443', 'ionization_energy': '2.823422908782959', 'electron_affinity': '-0.10756894201040268', 'bde': '92.62664', 'bde_diff': '0.0'}"
+[NH]NC(=C=O)CNN,92.216779427869,"{'max_spin': '0.57614416', 'spin_buried_vol': '31.238268', 'ionization_energy': '0.28378596901893616', 'electron_affinity': '-1.3273082971572876', 'bde': '78.597305', 'bde_diff': '0.0'}"
+NC12C#CC(O)=C3[C]1C32C(O)(O)NO,129.30978854000568,"{'max_spin': '0.31859052', 'spin_buried_vol': '47.98278', 'ionization_energy': '0.8497575521469116', 'electron_affinity': '0.10893901437520981', 'bde': '103.7955', 'bde_diff': '-30.783363'}"
+CC(=CNO)O[NH],79.80240201950073,"{'max_spin': '0.69152665', 'spin_buried_vol': '26.50251', 'ionization_energy': '0.5035114288330078', 'electron_affinity': '-1.0331815481185913', 'bde': '83.80225', 'bde_diff': '-15.12455'}"
+CC(=CN[NH])ONN,82.76325321197513,"{'max_spin': '0.59217787', 'spin_buried_vol': '22.607447', 'ionization_energy': '-0.0391741506755352', 'electron_affinity': '-1.5425783395767212', 'bde': '79.39608', 'bde_diff': '-7.450844'}"
+CC([C]=N)C12N=C=C1C2ON,45.11462759971619,"{'max_spin': '0.77514946', 'spin_buried_vol': '33.8721', 'ionization_energy': '-0.4766136407852173', 'electron_affinity': '-0.9299110770225525', 'bde': '97.56898', 'bde_diff': '-15.953918'}"
+NN1C[C]=N1,80.67078730038233,"{'max_spin': '0.6779707', 'spin_buried_vol': '30.52685', 'ionization_energy': '0.46772974729537964', 'electron_affinity': '-0.3681461215019226', 'bde': '107.358505', 'bde_diff': '-26.210373'}"
+CN=C=C=[C]N,59.23285250152862,"{'max_spin': '0.7616864', 'spin_buried_vol': '27.540798', 'ionization_energy': '-0.44932737946510315', 'electron_affinity': '-0.4362522065639496', 'bde': '83.21433', 'bde_diff': '-2.981392'}"
+[CH2]C#CN(CC1=C=N1)OO,73.55874128852571,"{'max_spin': '0.2654643', 'spin_buried_vol': '31.758377', 'ionization_energy': '0.16460773348808289', 'electron_affinity': '-0.7660790085792542', 'bde': '89.11664', 'bde_diff': '-12.432198'}"
+C#CN[N]NN,103.38817274570465,"{'max_spin': '0.61481017', 'spin_buried_vol': '34.12868', 'ionization_energy': '-0.22609001398086548', 'electron_affinity': '-1.3567463159561157', 'bde': '69.239555', 'bde_diff': '-2.317894'}"
+C=[C]OC,52.21538690158299,"{'max_spin': '0.8418487', 'spin_buried_vol': '30.904919', 'ionization_energy': '-0.06689318269491196', 'electron_affinity': '-0.49157291650772095', 'bde': '108.94959', 'bde_diff': '-10.780785'}"
+CN=c1[c]c1C1=C=C1,111.91650307178497,"{'max_spin': '0.38622183', 'spin_buried_vol': '31.227594', 'ionization_energy': '0.7618013024330139', 'electron_affinity': '0.03715178370475769', 'bde': '104.00353', 'bde_diff': '-19.323608'}"
+[N]=COOC(=O)C#N,52.380360143525266,"{'max_spin': '0.84575695', 'spin_buried_vol': '24.347517', 'ionization_energy': '2.2907259464263916', 'electron_affinity': '0.1270068883895874', 'bde': '100.208954', 'bde_diff': '7.256813'}"
+[CH2]CC=C,50.46396957124982,"{'max_spin': '0.8894205', 'spin_buried_vol': '27.600147', 'ionization_energy': '0.5451252460479736', 'electron_affinity': '-1.515429973602295', 'bde': '100.38311', 'bde_diff': '-16.70343'}"
+C#CC(=NO)O[N]O,69.8520965576172,"{'max_spin': '0.746788', 'spin_buried_vol': '32.242043', 'ionization_energy': '1.3513411283493042', 'electron_affinity': '-0.6622176766395569', 'bde': '76.680145', 'bde_diff': '-3.393921'}"
+[CH2]COC(=C=O)C#N,55.511829137802124,"{'max_spin': '0.910761', 'spin_buried_vol': '26.04988', 'ionization_energy': '1.004675030708313', 'electron_affinity': '-0.9343487620353699', 'bde': '101.44378', 'bde_diff': '-6.616562'}"
+[CH]=C=NN(NN=C=O)ON,115.55238234996796,"{'max_spin': '0.47340304', 'spin_buried_vol': '39.222534', 'ionization_energy': '1.5316420793533325', 'electron_affinity': '0.008977271616458893', 'bde': '89.61669', 'bde_diff': '-7.893837'}"
+N=C(N=O)N=C[O],84.90860268047877,"{'max_spin': '0.29965067', 'spin_buried_vol': '33.12164', 'ionization_energy': '3.0605061054229736', 'electron_affinity': '1.4003547430038452', 'bde': '101.9665', 'bde_diff': '2.2649918'}"
+C[N]C1OC(=O)N1N=O,68.85529351234436,"{'max_spin': '0.8447598', 'spin_buried_vol': '36.093285', 'ionization_energy': '2.4932332038879395', 'electron_affinity': '-0.060090962797403336', 'bde': '97.16764', 'bde_diff': '-3.1348572'}"
+[CH]=C=CN1N=NC2=C3C(=O)N3N(O1)c1non12,128.32711204886436,"{'max_spin': '0.23922177', 'spin_buried_vol': '40.2882', 'ionization_energy': '0.7939015030860901', 'electron_affinity': '-0.02180173248052597', 'bde': '85.69395', 'bde_diff': '0.0'}"
+[C]1=C=C=N1,83.02818969317845,"{'max_spin': '0.5460167', 'spin_buried_vol': '27.241787', 'ionization_energy': '0.9370389580726624', 'electron_affinity': '0.24118578433990479', 'bde': '106.35789', 'bde_diff': '30.0'}"
+O=Cn1cc(C2[N]O2)cnoo1,64.58674335479738,"{'max_spin': '0.5965657', 'spin_buried_vol': '28.379206', 'ionization_energy': '1.8941816091537476', 'electron_affinity': '-0.6178942322731018', 'bde': '79.05711', 'bde_diff': '13.287872'}"
+C1[N]O1,48.02055096626283,"{'max_spin': '0.78745973', 'spin_buried_vol': '20.990587', 'ionization_energy': '2.284294843673706', 'electron_affinity': '-0.9225359559059143', 'bde': '78.95921', 'bde_diff': '24.751595'}"
+[C]1=NC#C1,81.33249535730906,"{'max_spin': '0.4161627', 'spin_buried_vol': '27.630764', 'ionization_energy': '1.3096027374267578', 'electron_affinity': '0.2606206238269806', 'bde': '107.47681', 'bde_diff': '30.0'}"
+N#C[C]1CC1,79.97338223457336,"{'max_spin': '0.60804975', 'spin_buried_vol': '35.37587', 'ionization_energy': '1.6589864492416382', 'electron_affinity': '-0.22010073065757751', 'bde': '101.96635', 'bde_diff': '6.5467987'}"
+N#CC#CC([O])=NN=O,54.64186822516577,"{'max_spin': '0.30276588', 'spin_buried_vol': '19.603622', 'ionization_energy': '2.3741321563720703', 'electron_affinity': '1.489151120185852', 'bde': '87.15545', 'bde_diff': '30.0'}"
+[CH2]OOC1=C=C=c2oc1noc(=C=C=O)n2N=O,112.35225691965648,"{'max_spin': '0.6742853', 'spin_buried_vol': '28.542658', 'ionization_energy': '0.7756426930427551', 'electron_affinity': '-0.45311060547828674', 'bde': '97.48475', 'bde_diff': '0.0'}"
+CC(C=N)N=C=C[O],155.23510865654265,"{'max_spin': '0.44620368', 'spin_buried_vol': '42.824867', 'ionization_energy': '0.884006679058075', 'electron_affinity': '-0.20867514610290527', 'bde': '80.05594', 'bde_diff': '-0.55844116'}"
+C#CC(=N)C1N2CC23CC13[CH2],58.530231509889866,"{'max_spin': '0.80565464', 'spin_buried_vol': '39.5172', 'ionization_energy': '0.4604225754737854', 'electron_affinity': '-1.3465728759765625', 'bde': '97.71568', 'bde_diff': '-12.939972'}"
+NNOC1(N=C=C=O)[C]=N1,101.13691842556,"{'max_spin': '0.35157377', 'spin_buried_vol': '43.715607', 'ionization_energy': '1.04241943359375', 'electron_affinity': '0.6294156312942505', 'bde': '98.819496', 'bde_diff': '-23.764626'}"
+C=C=C[N]O,135.22018828562327,"{'max_spin': '0.41462317', 'spin_buried_vol': '27.778873', 'ionization_energy': '0.9975720643997192', 'electron_affinity': '-0.5864090919494629', 'bde': '75.209206', 'bde_diff': '-6.5751038'}"
+N=[C]N,27.90815842151642,"{'max_spin': '0.903367', 'spin_buried_vol': '23.076508', 'ionization_energy': '-0.726753830909729', 'electron_affinity': '-0.8841374516487122', 'bde': '98.89629', 'bde_diff': '-1.977417'}"
+C#CO[NH],37.398755533354624,"{'max_spin': '0.8389311', 'spin_buried_vol': '21.31348', 'ionization_energy': '2.1263275146484375', 'electron_affinity': '-0.541702926158905', 'bde': '90.1026', 'bde_diff': '0.0'}"
+N#C[N]C=C=CN,93.03710925579071,"{'max_spin': '0.28774887', 'spin_buried_vol': '32.424553', 'ionization_energy': '1.8569880723953247', 'electron_affinity': '0.48337164521217346', 'bde': '85.97415', 'bde_diff': '-2.0233917'}"
+[CH2]C(=O)C#CC=CC,68.81573522090912,"{'max_spin': '0.68786937', 'spin_buried_vol': '28.209204', 'ionization_energy': '1.7279504537582397', 'electron_affinity': '0.3172248303890228', 'bde': '94.580124', 'bde_diff': '-12.451927'}"
+N[N]N(ON)C1(n2[nH]o2)C#C1,97.92754381895065,"{'max_spin': '0.411585', 'spin_buried_vol': '43.506794', 'ionization_energy': '-0.23137718439102173', 'electron_affinity': '-0.7571099400520325', 'bde': '71.75494', 'bde_diff': '5.8217087'}"
+C=C1O[C]1O,64.92320672954833,"{'max_spin': '0.76622146', 'spin_buried_vol': '29.902527', 'ionization_energy': '0.1292484700679779', 'electron_affinity': '-0.39890363812446594', 'bde': '99.075096', 'bde_diff': '-2.2137756'}"
+NCC1=C=NO[C]1O,93.42593904797519,"{'max_spin': '0.8259275', 'spin_buried_vol': '38.901913', 'ionization_energy': '-0.057624366134405136', 'electron_affinity': '-1.1352814435958862', 'bde': '65.96084', 'bde_diff': '-0.58210754'}"
+[CH2]CC,31.6679368019104,"{'max_spin': '0.9127805', 'spin_buried_vol': '27.306963', 'ionization_energy': '0.37708303332328796', 'electron_affinity': '-1.6168216466903687', 'bde': '100.21519', 'bde_diff': '-3.6697922'}"
+CC([O])C#N,44.98974490165709,"{'max_spin': '0.8846866', 'spin_buried_vol': '29.410503', 'ionization_energy': '2.7715532779693604', 'electron_affinity': '1.0464799404144287', 'bde': '105.520226', 'bde_diff': '-22.851822'}"
+C=C(N)OC#C[C]=C=C=O,120.10899114608765,"{'max_spin': '0.274516', 'spin_buried_vol': '37.57836', 'ionization_energy': '0.5408633351325989', 'electron_affinity': '-0.511851966381073', 'bde': '89.706245', 'bde_diff': '-1.0889664'}"
+[CH2]C1=C(C(C)=O)CC=C1,154.6903315612248,"{'max_spin': '0.4137497', 'spin_buried_vol': '55.119915', 'ionization_energy': '1.127592921257019', 'electron_affinity': '-0.34233394265174866', 'bde': '84.53914', 'bde_diff': '-5.7028885'}"
+C[C](N)O,41.371729493141174,"{'max_spin': '0.8155386', 'spin_buried_vol': '32.14866', 'ionization_energy': '-1.8615583181381226', 'electron_affinity': '-1.9078218936920166', 'bde': '91.9348', 'bde_diff': '8.898148'}"
+[CH2]C=CC(O)C=C,80.3620240688324,"{'max_spin': '0.41961586', 'spin_buried_vol': '26.342817', 'ionization_energy': '0.7029036283493042', 'electron_affinity': '-1.1308318376541138', 'bde': '86.7088', 'bde_diff': '-17.907234'}"
+N#CN=NO[N]C(N)=O,61.361967921257005,"{'max_spin': '0.64628696', 'spin_buried_vol': '36.495914', 'ionization_energy': '2.358930826187134', 'electron_affinity': '0.6092812418937683', 'bde': '91.87428', 'bde_diff': '19.295746'}"
+[N]=C1OO1,35.46964240074158,"{'max_spin': '0.75130856', 'spin_buried_vol': '23.03507', 'ionization_energy': '2.4393930435180664', 'electron_affinity': '0.4309605658054352', 'bde': '101.25563', 'bde_diff': '30.0'}"
+[CH2]Nc1nnoc#cnc2n(oc(=O)n1)OC21N=NO1,118.11059470687593,"{'max_spin': '0.29715982', 'spin_buried_vol': '42.465706', 'ionization_energy': '0.5280268788337708', 'electron_affinity': '-0.6766864061355591', 'bde': '92.006195', 'bde_diff': '0.0'}"
+N#CC1NON1ON[NH],72.39213204383852,"{'max_spin': '0.71786106', 'spin_buried_vol': '24.582764', 'ionization_energy': '0.3113938271999359', 'electron_affinity': '-0.9318499565124512', 'bde': '81.01269', 'bde_diff': '-5.449913'}"
+NN(O)C12C3=[C]N1C(=O)C2=C1OC32N=C12,65.18345274244035,"{'max_spin': '0.7801055', 'spin_buried_vol': '45.85912', 'ionization_energy': '1.2389236688613892', 'electron_affinity': '0.8158096671104431', 'bde': '109.36628', 'bde_diff': '-37.309'}"
+C=C=C[N]OCO,126.68086230754854,"{'max_spin': '0.5439144', 'spin_buried_vol': '37.5679', 'ionization_energy': '0.9058922529220581', 'electron_affinity': '-0.6732113361358643', 'bde': '78.98435', 'bde_diff': '5.276764'}"
+CN[C]=O,42.656957030296326,"{'max_spin': '0.6964987', 'spin_buried_vol': '27.481892', 'ionization_energy': '-0.11164151877164841', 'electron_affinity': '-0.7897350192070007', 'bde': '94.27302', 'bde_diff': '-1.6429901'}"
+N#CON=NC(=[C]N=O)ONO,84.51298345838273,"{'max_spin': '0.31091082', 'spin_buried_vol': '43.265823', 'ionization_energy': '1.2532681226730347', 'electron_affinity': '0.6189682483673096', 'bde': '93.67927', 'bde_diff': '-21.26892'}"
+ON1[CH]N=C1,57.845810413360596,"{'max_spin': '0.46713996', 'spin_buried_vol': '31.202808', 'ionization_energy': '-0.599067747592926', 'electron_affinity': '-1.0750916004180908', 'bde': '91.31177', 'bde_diff': '-19.892174'}"
+N#COC1=C([O])O1,109.14635777473451,"{'max_spin': '0.5127386', 'spin_buried_vol': '35.25938', 'ionization_energy': '2.461548328399658', 'electron_affinity': '1.2396999597549438', 'bde': '76.793625', 'bde_diff': '30.0'}"
+C[C]1CCO1,58.83493767465863,"{'max_spin': '0.7986872', 'spin_buried_vol': '38.48285', 'ionization_energy': '-0.8359724283218384', 'electron_affinity': '-1.8153126239776611', 'bde': '93.18632', 'bde_diff': '0.9387665'}"
+CC(C)(C)C1([NH])C(=N)OC2(C(=O)C2=C=O)N1O,93.95506950787136,"{'max_spin': '0.8676161', 'spin_buried_vol': '47.426', 'ionization_energy': '1.7056523561477661', 'electron_affinity': '0.17750781774520874', 'bde': '100.99388', 'bde_diff': '-27.981361'}"
+O=C=C(CO)O[N]O,98.59084725379944,"{'max_spin': '0.709216', 'spin_buried_vol': '34.051647', 'ionization_energy': '0.9839669466018677', 'electron_affinity': '-0.952210545539856', 'bde': '75.96626', 'bde_diff': '-2.8070755'}"
+O[C]=NNO,68.28564667701721,"{'max_spin': '0.67416465', 'spin_buried_vol': '26.99388', 'ionization_energy': '-0.2574986517429352', 'electron_affinity': '-0.28382816910743713', 'bde': '105.17414', 'bde_diff': '-33.934357'}"
+C=N[C](O)C=O,127.99396517447062,"{'max_spin': '0.34847268', 'spin_buried_vol': '38.250584', 'ionization_energy': '0.45089346170425415', 'electron_affinity': '-0.38400131464004517', 'bde': '67.54818', 'bde_diff': '22.40744'}"
+N=NC(=O)C1=[C]C(=NN=O)O1,79.46849455152238,"{'max_spin': '0.6345865', 'spin_buried_vol': '37.18617', 'ionization_energy': '2.026758909225464', 'electron_affinity': '0.919316828250885', 'bde': '120.28011', 'bde_diff': '-55.82679'}"
+COOON=C=Nc1cc1=[N],72.26685719830648,"{'max_spin': '0.6788934', 'spin_buried_vol': '22.47098', 'ionization_energy': '1.5073909759521484', 'electron_affinity': '-0.2276972532272339', 'bde': '90.81103', 'bde_diff': '7.5531616'}"
+[CH]=CC12ON1O2,72.26937833854129,"{'max_spin': '0.7838632', 'spin_buried_vol': '28.30373', 'ionization_energy': '1.3707305192947388', 'electron_affinity': '-0.3697872757911682', 'bde': '110.20593', 'bde_diff': '-1.6609497'}"
+CC=C=[N],74.78737664222717,"{'max_spin': '0.6109313', 'spin_buried_vol': '30.33394', 'ionization_energy': '1.7527137994766235', 'electron_affinity': '-0.6224015355110168', 'bde': '66.66455', 'bde_diff': '20.926003'}"
+N#CC=C[O],57.18346685171127,"{'max_spin': '0.4974306', 'spin_buried_vol': '32.054996', 'ionization_energy': '3.0620718002319336', 'electron_affinity': '0.9183210730552673', 'bde': '84.64237', 'bde_diff': '23.203018'}"
+CNC(=O)C(=O)O[NH],55.94644033908844,"{'max_spin': '0.8721382', 'spin_buried_vol': '24.55335', 'ionization_energy': '2.3097469806671143', 'electron_affinity': '-0.2841202914714813', 'bde': '89.79346', 'bde_diff': '0.0'}"
+N#CC=N[NH],78.68314403295517,"{'max_spin': '0.3859711', 'spin_buried_vol': '22.981699', 'ionization_energy': '0.8557717204093933', 'electron_affinity': '0.49824681878089905', 'bde': '93.06264', 'bde_diff': '0.0'}"
+N[C](NCO)OO,46.685463190078735,"{'max_spin': '0.8895863', 'spin_buried_vol': '41.16478', 'ionization_energy': '-1.9744876623153687', 'electron_affinity': '-1.4613279104232788', 'bde': '93.94456', 'bde_diff': '-10.451012'}"
+[N]=CON=C=N,57.13873088359833,"{'max_spin': '0.8432947', 'spin_buried_vol': '24.303465', 'ionization_energy': '1.9672218561172485', 'electron_affinity': '-0.17498242855072021', 'bde': '99.51503', 'bde_diff': '-15.28698'}"
+[O]N=CO,83.55077475309372,"{'max_spin': '0.5671791', 'spin_buried_vol': '20.560665', 'ionization_energy': '1.6800202131271362', 'electron_affinity': '0.16407540440559387', 'bde': '88.31948', 'bde_diff': '-3.168869'}"
+O=N[C]=NON=NN=C1N=NN1C(=NN=O)On1[nH][nH]1,96.46632370778492,"{'max_spin': '0.32602274', 'spin_buried_vol': '39.581543', 'ionization_energy': '0.573448657989502', 'electron_affinity': '0.2903800904750824', 'bde': '94.907524', 'bde_diff': '-14.657761'}"
+[NH]C(=O)C1=CC1,51.14856820447104,"{'max_spin': '0.85620886', 'spin_buried_vol': '27.843355', 'ionization_energy': '2.0852837562561035', 'electron_affinity': '1.0515376329421997', 'bde': '112.91211', 'bde_diff': '-18.488518'}"
+OON1OC2=C[CH]OC#CON21,78.860323710101,"{'max_spin': '0.3819802', 'spin_buried_vol': '34.68428', 'ionization_energy': '0.21630573272705078', 'electron_affinity': '-0.7083110809326172', 'bde': '80.97285', 'bde_diff': '0.0'}"
+O=C=C1OOC2(N=O)C#C[CH]N2n2oon(o2)O1,127.7594878418105,"{'max_spin': '0.35382786', 'spin_buried_vol': '38.387604', 'ionization_energy': '0.7640672326087952', 'electron_affinity': '-0.5507427453994751', 'bde': '93.495895', 'bde_diff': '0.0'}"
+[N]=CC#CO,34.08321189880371,"{'max_spin': '0.7670679', 'spin_buried_vol': '22.436607', 'ionization_energy': '1.5033310651779175', 'electron_affinity': '-0.7312193512916565', 'bde': '91.784546', 'bde_diff': '-22.626549'}"
+[O]C1=CC=C1,130.32848370075226,"{'max_spin': '0.5391955', 'spin_buried_vol': '32.288258', 'ionization_energy': '1.0690208673477173', 'electron_affinity': '-0.2746666371822357', 'bde': '49.69366', 'bde_diff': '52.328655'}"
+COC(=COON)C1=C([O])N1,149.88834358964647,"{'max_spin': '0.30140588', 'spin_buried_vol': '47.52023', 'ionization_energy': '0.8978331685066223', 'electron_affinity': '0.12865349650382996', 'bde': '62.61177', 'bde_diff': '-2.4258308'}"
+[O]C(=O)N1C#C1,61.13727742433548,"{'max_spin': '0.48038754', 'spin_buried_vol': '35.156654', 'ionization_energy': '1.7910916805267334', 'electron_affinity': '1.057686448097229', 'bde': '111.38311', 'bde_diff': '30.0'}"
+[NH]C(=O)C(=O)C(=O)C#CN1OC1=O,57.58891132899693,"{'max_spin': '0.7828686', 'spin_buried_vol': '30.67678', 'ionization_energy': '2.714338779449463', 'electron_affinity': '1.6811535358428955', 'bde': '119.48462', 'bde_diff': '0.0'}"
+[CH2]C12OC1NC2=C,68.66668248176575,"{'max_spin': '0.7831987', 'spin_buried_vol': '32.82662', 'ionization_energy': '0.8231620788574219', 'electron_affinity': '-1.0226516723632812', 'bde': '99.19266', 'bde_diff': '-13.133575'}"
+COOO[N]C#CN(OOC#N)OOCN=O,123.69898004191265,"{'max_spin': '0.47330528', 'spin_buried_vol': '37.548332', 'ionization_energy': '1.7990821599960327', 'electron_affinity': '0.20482555031776428', 'bde': '76.93246', 'bde_diff': '-9.11512'}"
+N#CN(N)[O],99.80239648478374,"{'max_spin': '0.44486114', 'spin_buried_vol': '26.492935', 'ionization_energy': '1.7918838262557983', 'electron_affinity': '0.25951477885246277', 'bde': '79.48557', 'bde_diff': '5.8040237'}"
+NC1=[C]O1,114.95568802527018,"{'max_spin': '0.44607577', 'spin_buried_vol': '25.294334', 'ionization_energy': '0.4950079917907715', 'electron_affinity': '-0.256888747215271', 'bde': '76.2097', 'bde_diff': '16.157898'}"
+[CH]=NN=NC(N)(N=O)C(=N)C1=C=C=N1,77.91000127792358,"{'max_spin': '0.61240697', 'spin_buried_vol': '33.53035', 'ionization_energy': '0.2713773846626282', 'electron_affinity': '-0.27930065989494324', 'bde': '104.72117', 'bde_diff': '-11.892387'}"
+C=N[N]N(O)C(=C=C1N=CC1=N)NO,94.96710370268143,"{'max_spin': '0.33148593', 'spin_buried_vol': '40.974117', 'ionization_energy': '0.28885045647621155', 'electron_affinity': '-0.4826315641403198', 'bde': '81.6783', 'bde_diff': '-11.224663'}"
+COOON=C=C(O)n1nc(C(=N)C[O])o1,102.23370127167021,"{'max_spin': '0.2778684', 'spin_buried_vol': '27.177485', 'ionization_energy': '0.9943211078643799', 'electron_affinity': '0.18647006154060364', 'bde': '105.71692', 'bde_diff': '-31.826859'}"
+NN([O])C1=C=N1,110.63456805263246,"{'max_spin': '0.33255795', 'spin_buried_vol': '30.830685', 'ionization_energy': '0.4121626317501068', 'electron_affinity': '-0.6423713564872742', 'bde': '73.44963', 'bde_diff': '8.165695'}"
+CC(N=C=O)=NC#C[O],131.4108736685344,"{'max_spin': '0.3283453', 'spin_buried_vol': '39.061993', 'ionization_energy': '1.4615232944488525', 'electron_affinity': '0.16329902410507202', 'bde': '61.28904', 'bde_diff': '32.799545'}"
+C=CC1(C2=C=N2)OC12NC([O])O2,66.77235605035509,"{'max_spin': '0.39878723', 'spin_buried_vol': '32.35849', 'ionization_energy': '1.3430145978927612', 'electron_affinity': '0.4190511405467987', 'bde': '106.19549', 'bde_diff': '-10.735115'}"
+[CH]=NC1=C(C)N1C(=C=O)C#C,33.34771144390106,"{'max_spin': '0.8322502', 'spin_buried_vol': '24.96022', 'ionization_energy': '-0.27497339248657227', 'electron_affinity': '-0.6494802832603455', 'bde': '100.24828', 'bde_diff': '-14.597336'}"
+N#Cn1n[c]o1,89.60303972448622,"{'max_spin': '0.60969174', 'spin_buried_vol': '34.76959', 'ionization_energy': '1.2645514011383057', 'electron_affinity': '0.2227562963962555', 'bde': '82.61483', 'bde_diff': '30.0'}"
+[NH]C(=C=N)C1N=C=N1,101.9522978578295,"{'max_spin': '0.6665973', 'spin_buried_vol': '28.082304', 'ionization_energy': '0.7645517587661743', 'electron_affinity': '-0.5494679808616638', 'bde': '88.12364', 'bde_diff': '-25.230415'}"
+[N]=NNC#N,78.8320163658687,"{'max_spin': '0.8102548', 'spin_buried_vol': '19.899723', 'ionization_energy': '1.0885130167007446', 'electron_affinity': '-0.8030539155006409', 'bde': '73.800934', 'bde_diff': '16.865524'}"
+C=C[NH],49.27790588991983,"{'max_spin': '0.5460546', 'spin_buried_vol': '23.808197', 'ionization_energy': '1.9591598510742188', 'electron_affinity': '-0.5907905697822571', 'bde': '89.502', 'bde_diff': '0.0'}"
+C=[C]OCN=O,64.65557610988617,"{'max_spin': '0.84681493', 'spin_buried_vol': '31.996323', 'ionization_energy': '0.23420275747776031', 'electron_affinity': '-0.3105100989341736', 'bde': '108.86373', 'bde_diff': '-41.604095'}"
+N#C[C]1OC1=O,87.8760861158371,"{'max_spin': '0.40950495', 'spin_buried_vol': '33.351334', 'ionization_energy': '2.346174716949463', 'electron_affinity': '0.9284334182739258', 'bde': '97.24865', 'bde_diff': '30.0'}"
+CNC(=N[O])OC#N,103.59195375442506,"{'max_spin': '0.5231979', 'spin_buried_vol': '26.706299', 'ionization_energy': '1.5381637811660767', 'electron_affinity': '0.029029972851276398', 'bde': '82.52119', 'bde_diff': '4.8185043'}"
+OO[CH]N1CO1,42.50530219078064,"{'max_spin': '0.8897716', 'spin_buried_vol': '36.99388', 'ionization_energy': '-0.2880217730998993', 'electron_affinity': '-0.876993715763092', 'bde': '96.83387', 'bde_diff': '-10.602425'}"
+[N]=NOONON=C=O,86.6471686192921,"{'max_spin': '0.7076428', 'spin_buried_vol': '20.509632', 'ionization_energy': '1.038661241531372', 'electron_affinity': '-0.7638217806816101', 'bde': '73.83768', 'bde_diff': '5.420868'}"
+CNOC#CC(C)=[N],43.13126858643122,"{'max_spin': '0.74062985', 'spin_buried_vol': '29.325407', 'ionization_energy': '1.3088513612747192', 'electron_affinity': '-0.6208630800247192', 'bde': '93.69108', 'bde_diff': '-6.1790237'}"
+C=C=NN=NON(C(=O)OO[N]N=C)n1[nH]c2c(=O)c21,111.59080108574457,"{'max_spin': '0.3777393', 'spin_buried_vol': '45.56987', 'ionization_energy': '1.0955638885498047', 'electron_affinity': '0.21209648251533508', 'bde': '85.190704', 'bde_diff': '2.9244614'}"
+[CH2]CC1=C2N(OO)N(C)N12,62.36170709133148,"{'max_spin': '0.86097795', 'spin_buried_vol': '30.410604', 'ionization_energy': '0.14686548709869385', 'electron_affinity': '-0.9823459982872009', 'bde': '100.834435', 'bde_diff': '-17.989685'}"
+O=c1c#cc1=NN[CH]O,64.1567012667656,"{'max_spin': '0.2822663', 'spin_buried_vol': '28.270016', 'ionization_energy': '-0.36532387137413025', 'electron_affinity': '-0.6867659091949463', 'bde': '90.452705', 'bde_diff': '-7.3889847'}"
+[NH]N(O)C=N,100.67679708344596,"{'max_spin': '0.5595328', 'spin_buried_vol': '27.68236', 'ionization_energy': '0.5455475449562073', 'electron_affinity': '-0.8843981027603149', 'bde': '81.042404', 'bde_diff': '-7.1892776'}"
+N#CN([NH])N,73.4909633057458,"{'max_spin': '0.6965295', 'spin_buried_vol': '27.028212', 'ionization_energy': '1.1037744283676147', 'electron_affinity': '-0.6337516903877258', 'bde': '83.93022', 'bde_diff': '0.0'}"
+OC1[CH]O1,61.1362862246377,"{'max_spin': '0.8332965', 'spin_buried_vol': '26.888693', 'ionization_energy': '0.391970157623291', 'electron_affinity': '-0.7245755791664124', 'bde': '103.06245', 'bde_diff': '-5.3258896'}"
+C[C]=C=N,56.50449589320591,"{'max_spin': '0.6801238', 'spin_buried_vol': '30.101532', 'ionization_energy': '1.5354855060577393', 'electron_affinity': '-0.5195145606994629', 'bde': '92.174', 'bde_diff': '-25.509453'}"
+CC=[C]C(=O)C(=O)On1on1O,117.43344784634454,"{'max_spin': '0.3626157', 'spin_buried_vol': '41.091507', 'ionization_energy': '0.8262609243392944', 'electron_affinity': '0.13492122292518616', 'bde': '107.06934', 'bde_diff': '-26.20166'}"
+[CH2]C1=CN2OC3(OO1)OC23,72.39914657388414,"{'max_spin': '0.4394033', 'spin_buried_vol': '28.74743', 'ionization_energy': '0.3043821454048157', 'electron_affinity': '-0.7247554063796997', 'bde': '84.273605', 'bde_diff': '0.0'}"
+C#COO[CH2],81.68558859825134,"{'max_spin': '0.8844739', 'spin_buried_vol': '25.909285', 'ionization_energy': '0.6486246585845947', 'electron_affinity': '-0.9095075726509094', 'bde': '99.00965', 'bde_diff': '0.0'}"
+[C]#CC1(O)OC1=O,63.74360907077789,"{'max_spin': '0.70125026', 'spin_buried_vol': '23.806122', 'ionization_energy': '2.9905619621276855', 'electron_affinity': '1.8325755596160889', 'bde': '132.67935', 'bde_diff': '-27.036118'}"
+CC#CC(=[C]O)N=O,96.24846957411086,"{'max_spin': '0.36935085', 'spin_buried_vol': '33.820446', 'ionization_energy': '1.448062539100647', 'electron_affinity': '0.26164138317108154', 'bde': '110.28534', 'bde_diff': '-39.721664'}"
+CC(=[N])O,42.61879588876452,"{'max_spin': '0.82749075', 'spin_buried_vol': '26.87848', 'ionization_energy': '1.4425902366638184', 'electron_affinity': '-0.550261378288269', 'bde': '98.12175', 'bde_diff': '-2.5104523'}"
+N#CC(N=C=O)=NO[O],42.811156153678894,"{'max_spin': '0.56240183', 'spin_buried_vol': '20.931248', 'ionization_energy': '2.909085988998413', 'electron_affinity': '0.5622941851615906', 'bde': '85.58261', 'bde_diff': '30.0'}"
+CN(O[O])OC(=O)N=C=C1OC12C#CN=NC#C2,87.15924119949341,"{'max_spin': '0.28661513', 'spin_buried_vol': '26.489998', 'ionization_energy': '1.8012707233428955', 'electron_affinity': '0.6294330954551697', 'bde': '83.97631', 'bde_diff': '14.767532'}"
+C[C]=CN,66.34395256212778,"{'max_spin': '0.8657369', 'spin_buried_vol': '32.157837', 'ionization_energy': '0.40641430020332336', 'electron_affinity': '-0.9264200329780579', 'bde': '107.628105', 'bde_diff': '-23.532745'}"
+[NH]C(N)=C=O,94.51929660354341,"{'max_spin': '0.42228207', 'spin_buried_vol': '26.439215', 'ionization_energy': '0.5158123970031738', 'electron_affinity': '-1.0123956203460693', 'bde': '87.23729', 'bde_diff': '0.0'}"
+OC#C[C]1OO1,106.86842117990766,"{'max_spin': '0.7633708', 'spin_buried_vol': '28.445578', 'ionization_energy': '0.6758268475532532', 'electron_affinity': '-0.3623594045639038', 'bde': '96.397255', 'bde_diff': '-26.656334'}"
+O[C]1OO1,55.56848168373108,"{'max_spin': '0.87338054', 'spin_buried_vol': '24.237509', 'ionization_energy': '0.13234549760818481', 'electron_affinity': '-0.18481984734535217', 'bde': '103.74732', 'bde_diff': '2.6830826'}"
+N#CC#CON([NH])C#N,77.02458948748452,"{'max_spin': '0.6576863', 'spin_buried_vol': '27.837513', 'ionization_energy': '1.8340003490447998', 'electron_affinity': '0.20677602291107178', 'bde': '89.744415', 'bde_diff': '0.0'}"
+N#COC([O])=O,57.10462427139282,"{'max_spin': '0.8367717', 'spin_buried_vol': '23.94321', 'ionization_energy': '4.243027210235596', 'electron_affinity': '3.009732961654663', 'bde': '116.22964', 'bde_diff': '30.0'}"
+N=N[N]C1=C=CC#C1,104.223872423172,"{'max_spin': '0.7012304', 'spin_buried_vol': '39.285393', 'ionization_energy': '0.8577334880828857', 'electron_affinity': '0.4435931146144867', 'bde': '75.326355', 'bde_diff': '-0.7894516'}"
+O=C[CH]O,136.3304947955268,"{'max_spin': '0.5443974', 'spin_buried_vol': '27.895336', 'ionization_energy': '1.1935244798660278', 'electron_affinity': '-0.34066441655158997', 'bde': '77.34367', 'bde_diff': '0.0'}"
+CN([O])C(=O)N=CC#N,106.10131985800606,"{'max_spin': '0.4916675', 'spin_buried_vol': '32.114834', 'ionization_energy': '1.9133479595184326', 'electron_affinity': '0.13909360766410828', 'bde': '72.04307', 'bde_diff': '18.895111'}"
+N=[C]N1NC1n1[nH][nH]1,68.69124497686114,"{'max_spin': '0.29358274', 'spin_buried_vol': '31.218376', 'ionization_energy': '-0.2582659423351288', 'electron_affinity': '-0.5965812802314758', 'bde': '101.53566', 'bde_diff': '-21.796097'}"
+[CH2]OC#CN=O,56.61313227244784,"{'max_spin': '0.67359877', 'spin_buried_vol': '23.930855', 'ionization_energy': '1.2501076459884644', 'electron_affinity': '-0.5485353469848633', 'bde': '100.13207', 'bde_diff': '0.0'}"
+C[CH]ON(C#COn1[nH]o1)CN,76.79015667949403,"{'max_spin': '0.30201915', 'spin_buried_vol': '38.872353', 'ionization_energy': '-0.17795443534851074', 'electron_affinity': '-1.0894628763198853', 'bde': '95.881355', 'bde_diff': '-15.197884'}"
+N#CC#C[NH],54.275296688079834,"{'max_spin': '0.32348657', 'spin_buried_vol': '20.449625', 'ionization_energy': '3.2585208415985107', 'electron_affinity': '0.8760285973548889', 'bde': '85.96058', 'bde_diff': '0.0'}"
+O=C1C#C[N]1,77.29208111763,"{'max_spin': '0.5741886', 'spin_buried_vol': '31.00151', 'ionization_energy': '2.1981894969940186', 'electron_affinity': '1.0084800720214844', 'bde': '105.86437', 'bde_diff': '30.0'}"
+NN(O)[CH]N=O,136.04224631403173,"{'max_spin': '0.4767918', 'spin_buried_vol': '22.307316', 'ionization_energy': '1.0836440324783325', 'electron_affinity': '0.08263780921697617', 'bde': '66.460464', 'bde_diff': '0.0'}"
+NC1=[C]N=C1CC#COO,125.13179089341844,"{'max_spin': '0.4273925', 'spin_buried_vol': '29.967518', 'ionization_energy': '0.8549374938011169', 'electron_affinity': '-0.18271222710609436', 'bde': '115.49229', 'bde_diff': '-44.759033'}"
+[O]C1C#C1,84.33602893352509,"{'max_spin': '0.46547753', 'spin_buried_vol': '32.609905', 'ionization_energy': '1.526395320892334', 'electron_affinity': '0.3958159387111664', 'bde': '92.04468', 'bde_diff': '11.192902'}"
+CNN(OOCO)OC(=N[C]=O)C1=NON=NOC1=O,109.17703932523727,"{'max_spin': '0.60341537', 'spin_buried_vol': '33.60105', 'ionization_energy': '0.6899042129516602', 'electron_affinity': '-0.24706551432609558', 'bde': '87.65843', 'bde_diff': '1.6479034'}"
+CC=NC[O],54.11043632030487,"{'max_spin': '0.9010411', 'spin_buried_vol': '24.16249', 'ionization_energy': '1.825377345085144', 'electron_affinity': '0.6174370050430298', 'bde': '102.94168', 'bde_diff': '-25.153618'}"
+C[N]COC(=O)NC#N,39.835623383522034,"{'max_spin': '0.8489687', 'spin_buried_vol': '32.284058', 'ionization_energy': '1.7254745960235596', 'electron_affinity': '-0.7898619174957275', 'bde': '96.48449', 'bde_diff': '-3.1137924'}"
+C1=C[N]1,82.98815929889679,"{'max_spin': '0.79081196', 'spin_buried_vol': '22.528757', 'ionization_energy': '-0.0025335808750241995', 'electron_affinity': '-1.318137764930725', 'bde': '67.81914', 'bde_diff': '28.873512'}"
+CON(N=NC1=C=C=C(N=O)N1C(O)C(O)O)C(=[N])O,144.05766957998276,"{'max_spin': '0.3887098', 'spin_buried_vol': '38.49316', 'ionization_energy': '1.0347236394882202', 'electron_affinity': '-0.15905025601387024', 'bde': '103.925934', 'bde_diff': '-8.435982'}"
+[O]OC#CN=O,50.67074775695801,"{'max_spin': '0.39458942', 'spin_buried_vol': '20.400219', 'ionization_energy': '2.937156915664673', 'electron_affinity': '0.8561719059944153', 'bde': '90.98124', 'bde_diff': '30.0'}"
+CC#COC(=[N])O,51.888766510146,"{'max_spin': '0.8457877', 'spin_buried_vol': '29.428709', 'ionization_energy': '1.9956718683242798', 'electron_affinity': '0.1933751404285431', 'bde': '106.28446', 'bde_diff': '-16.063934'}"
+[CH]=C=C=C,103.91095909050532,"{'max_spin': '0.65490055', 'spin_buried_vol': '28.964066', 'ionization_energy': '1.1734708547592163', 'electron_affinity': '-0.4323001801967621', 'bde': '93.14655', 'bde_diff': '0.0'}"
+[NH]OC(=O)ON,52.72076360668456,"{'max_spin': '0.88779455', 'spin_buried_vol': '23.676546', 'ionization_energy': '2.2850611209869385', 'electron_affinity': '-0.39794984459877014', 'bde': '91.20955', 'bde_diff': '0.0'}"
+[CH2]C(C)=C=C1OC1=O,118.02202075719833,"{'max_spin': '0.2564154', 'spin_buried_vol': '30.84279', 'ionization_energy': '1.3385957479476929', 'electron_affinity': '-0.08240417391061783', 'bde': '89.23145', 'bde_diff': '0.0'}"
+CC=C[NH],61.63553683246884,"{'max_spin': '0.4863585', 'spin_buried_vol': '32.32302', 'ionization_energy': '1.2827825546264648', 'electron_affinity': '-0.909658670425415', 'bde': '86.2079', 'bde_diff': '-2.1125412'}"
+[O]Cn1oo[nH][nH]c1=O,39.81013008526392,"{'max_spin': '0.8108213', 'spin_buried_vol': '27.67313', 'ionization_energy': '1.2916713953018188', 'electron_affinity': '0.7114120721817017', 'bde': '103.99146', 'bde_diff': '-38.600533'}"
+N#CN([O])OC(=O)N=NN1N2C3(C#N)C14OC234,96.5206614136696,"{'max_spin': '0.39895555', 'spin_buried_vol': '29.725151', 'ionization_energy': '1.9438178539276123', 'electron_affinity': '0.8054817318916321', 'bde': '80.20179', 'bde_diff': '30.0'}"
+CCC12C#CN(C(=O)C#N)C1([O])C2=O,105.41747736930847,"{'max_spin': '0.35970938', 'spin_buried_vol': '48.402946', 'ionization_energy': '2.1123740673065186', 'electron_affinity': '0.8245583176612854', 'bde': '89.56599', 'bde_diff': '7.0834274'}"
+ONN1[CH]O1,76.68016033513204,"{'max_spin': '0.82189006', 'spin_buried_vol': '27.7065', 'ionization_energy': '0.5119847655296326', 'electron_affinity': '-0.49192336201667786', 'bde': '104.40974', 'bde_diff': '-31.706482'}"
+CNC(=C[O])N(N)C#N,85.16864682095391,"{'max_spin': '0.30378398', 'spin_buried_vol': '27.989895', 'ionization_energy': '0.21241745352745056', 'electron_affinity': '-0.5859965682029724', 'bde': '61.755165', 'bde_diff': '17.436691'}"
+N#CN([CH]N=O)N1OON1O,101.93893188238144,"{'max_spin': '0.44158414', 'spin_buried_vol': '24.018139', 'ionization_energy': '1.9073117971420288', 'electron_affinity': '0.5726860165596008', 'bde': '67.321724', 'bde_diff': '0.0'}"
+[CH]=NON(N=NN(N)C=C)OOC(=C=C1OO1)ON=N,63.235966060842784,"{'max_spin': '0.7094491', 'spin_buried_vol': '23.433435', 'ionization_energy': '0.3858998715877533', 'electron_affinity': '-0.14532321691513062', 'bde': '107.20471', 'bde_diff': '-34.22702'}"
+N#CCC(ON)C([O])=O,50.09121346473694,"{'max_spin': '0.708495', 'spin_buried_vol': '35.515965', 'ionization_energy': '2.9645602703094482', 'electron_affinity': '2.2531139850616455', 'bde': '112.88673', 'bde_diff': '-28.428276'}"
+COC1=C(OC#CN=C=O)NCOC(=[N])N1O,54.3741318668638,"{'max_spin': '0.65948355', 'spin_buried_vol': '30.875853', 'ionization_energy': '0.19277408719062805', 'electron_affinity': '-0.5562570691108704', 'bde': '102.30469', 'bde_diff': '-34.346878'}"
+C=[C]C=N,110.83667349815369,"{'max_spin': '0.8187559', 'spin_buried_vol': '30.276329', 'ionization_energy': '1.0511648654937744', 'electron_affinity': '-0.4160173535346985', 'bde': '109.235115', 'bde_diff': '-19.678734'}"
+NC1=C=[C]1,48.4439241545541,"{'max_spin': '0.5781356', 'spin_buried_vol': '25.386894', 'ionization_energy': '0.0393466092646122', 'electron_affinity': '-0.5983377695083618', 'bde': '100.768105', 'bde_diff': '-18.552452'}"
+[N]=C=C=C=NC#N,92.49863243103027,"{'max_spin': '0.2615471', 'spin_buried_vol': '30.575987', 'ionization_energy': '2.462658166885376', 'electron_affinity': '0.47252601385116577', 'bde': '76.40161', 'bde_diff': '30.0'}"
+O=C=C([C]=CO)N(O)O,87.71506631374359,"{'max_spin': '0.6008261', 'spin_buried_vol': '42.75637', 'ionization_energy': '0.3163720965385437', 'electron_affinity': '-0.27013224363327026', 'bde': '106.81369', 'bde_diff': '-37.970177'}"
+[CH]=C1C#CN=C(C(N=O)=NC(O)C=O)C#CC(=O)N=N1,67.40387833118439,"{'max_spin': '0.7110719', 'spin_buried_vol': '27.957474', 'ionization_energy': '2.057630777359009', 'electron_affinity': '0.5308675169944763', 'bde': '113.741615', 'bde_diff': '-48.31192'}"
+O=C1O[N]C#CCN1O,110.2610793709755,"{'max_spin': '0.42984673', 'spin_buried_vol': '31.753416', 'ionization_energy': '2.04689621925354', 'electron_affinity': '0.48702549934387207', 'bde': '76.25269', 'bde_diff': '3.1215363'}"
+C#CC(=N)C#C[CH2],73.59002035856247,"{'max_spin': '0.48464838', 'spin_buried_vol': '22.82244', 'ionization_energy': '1.7110530138015747', 'electron_affinity': '-0.1525048315525055', 'bde': '90.20626', 'bde_diff': '0.0'}"
+[NH]C1=CC1,117.024816898363,"{'max_spin': '0.4618308', 'spin_buried_vol': '24.289318', 'ionization_energy': '1.4643988609313965', 'electron_affinity': '-0.11941234022378922', 'bde': '79.09914', 'bde_diff': '0.0'}"
+N#CC1=NON=C2N([C]=O)C(=NNc3nc3=O)ON12,133.1485294891255,"{'max_spin': '0.38122413', 'spin_buried_vol': '37.24109', 'ionization_energy': '0.9479968547821045', 'electron_affinity': '-0.07504384964704514', 'bde': '95.81459', 'bde_diff': '-18.465729'}"
+CN1OOO[N]N1C=O,140.3963642460959,"{'max_spin': '0.73097265', 'spin_buried_vol': '38.507557', 'ionization_energy': '1.1912505626678467', 'electron_affinity': '-0.10531722754240036', 'bde': '74.631805', 'bde_diff': '21.179527'}"
+C[N]ON(C#N)N=NN,68.82707890442438,"{'max_spin': '0.79868335', 'spin_buried_vol': '36.23555', 'ionization_energy': '1.1064268350601196', 'electron_affinity': '-0.7196234464645386', 'bde': '86.1702', 'bde_diff': '0.4335785'}"
+N#CC1=C2C#C[C]2N(C#CN=C=O)N1OC=O,104.43179309368134,"{'max_spin': '0.30152565', 'spin_buried_vol': '44.508076', 'ionization_energy': '0.2239217609167099', 'electron_affinity': '-0.27775946259498596', 'bde': '96.392815', 'bde_diff': '2.2644424'}"
+O[CH]C1=C=C=N1,62.263462483882904,"{'max_spin': '0.8458506', 'spin_buried_vol': '32.837128', 'ionization_energy': '0.34995797276496887', 'electron_affinity': '-0.7360847592353821', 'bde': '54.551617', 'bde_diff': '0.0'}"
+N#CC(=NCN)N1N=NOO[N]N1,152.3504593372345,"{'max_spin': '0.6208452', 'spin_buried_vol': '33.39272', 'ionization_energy': '1.0636342763900757', 'electron_affinity': '-0.2531273663043976', 'bde': '74.082855', 'bde_diff': '-0.5419998'}"
+O=C1OC2=C(OON([N]O)C2)C12OO2,143.3931869183268,"{'max_spin': '0.5467129', 'spin_buried_vol': '32.304928', 'ionization_energy': '0.6954807043075562', 'electron_affinity': '-0.4913769066333771', 'bde': '76.561966', 'bde_diff': '-4.8959045'}"
+[CH2]NN,33.045393228530884,"{'max_spin': '0.8247107', 'spin_buried_vol': '24.28093', 'ionization_energy': '-1.195605993270874', 'electron_affinity': '-1.7752482891082764', 'bde': '91.62797', 'bde_diff': '-14.01001'}"
+O=Cc1[c]c#c[nH]1,85.26871533904756,"{'max_spin': '0.329968', 'spin_buried_vol': '33.717037', 'ionization_energy': '1.3577004671096802', 'electron_affinity': '0.3112832009792328', 'bde': '117.34958', 'bde_diff': '-25.731308'}"
+C=C=C=CC([O])=NN1C(=O)C1(C#N)C#N,90.55425912993297,"{'max_spin': '0.44047737', 'spin_buried_vol': '50.84031', 'ionization_energy': '2.083784580230713', 'electron_affinity': '1.1136888265609741', 'bde': '82.682175', 'bde_diff': '11.017601'}"
+N#CN(C#CC1(C#N)N[CH]O1)C(=O)N=O,76.27484083175659,"{'max_spin': '0.63465714', 'spin_buried_vol': '33.007698', 'ionization_energy': '0.3625583350658417', 'electron_affinity': '-0.3272339403629303', 'bde': '95.3053', 'bde_diff': '0.0'}"
+N#COC(N)N([O])O,163.325445830822,"{'max_spin': '0.4940671', 'spin_buried_vol': '38.0288', 'ionization_energy': '1.020596981048584', 'electron_affinity': '-0.3018175959587097', 'bde': '73.60874', 'bde_diff': '0.0'}"
+CNC#CC[O],31.646901709692813,"{'max_spin': '0.8818017', 'spin_buried_vol': '23.560734', 'ionization_energy': '1.4153228998184204', 'electron_affinity': '0.5116778612136841', 'bde': '104.15945', 'bde_diff': '-24.40886'}"
+[NH]NN=c1c#coo1,93.18733340501787,"{'max_spin': '0.3593808', 'spin_buried_vol': '21.343237', 'ionization_energy': '0.27255555987358093', 'electron_affinity': '-1.0464564561843872', 'bde': '79.38316', 'bde_diff': '-6.2998047'}"
+[NH]OCOC#CC#CO,34.228504061698914,"{'max_spin': '0.8119007', 'spin_buried_vol': '24.823538', 'ionization_energy': '1.408746361732483', 'electron_affinity': '-0.9681914448738098', 'bde': '83.3752', 'bde_diff': '-15.2041855'}"
+N=C(N)[C](N)NNO,82.80013042688371,"{'max_spin': '0.41546437', 'spin_buried_vol': '47.63642', 'ionization_energy': '-1.262197494506836', 'electron_affinity': '-1.3875089883804321', 'bde': '81.75015', 'bde_diff': '-11.434738'}"
+[N]=C=C=C=O,80.00813525915147,"{'max_spin': '0.44682506', 'spin_buried_vol': '29.325344', 'ionization_energy': '2.3575658798217773', 'electron_affinity': '0.38898953795433044', 'bde': '77.19359', 'bde_diff': '30.0'}"
+N1=C2C3[C]1C23,125.22509031636375,"{'max_spin': '0.4467141', 'spin_buried_vol': '34.226948', 'ionization_energy': '0.7240960001945496', 'electron_affinity': '-0.2836865782737732', 'bde': '105.647896', 'bde_diff': '0.6183319'}"
+[CH2]C=O,63.163647549492964,"{'max_spin': '0.70326686', 'spin_buried_vol': '23.151955', 'ionization_energy': '1.8983663320541382', 'electron_affinity': '0.21190795302391052', 'bde': '93.939354', 'bde_diff': '-4.807495'}"
+N#CN(N)[N]O,116.72460106440954,"{'max_spin': '0.711791', 'spin_buried_vol': '32.022472', 'ionization_energy': '0.9889259934425354', 'electron_affinity': '-0.5329657196998596', 'bde': '80.313675', 'bde_diff': '-5.8870926'}"
+[CH2]C(=O)C(C)=N,78.61564922332764,"{'max_spin': '0.6881592', 'spin_buried_vol': '31.001146', 'ionization_energy': '1.6398934125900269', 'electron_affinity': '0.25112366676330566', 'bde': '94.37635', 'bde_diff': '-2.7383652'}"
+[CH2]C=O,63.163647549492964,"{'max_spin': '0.70326686', 'spin_buried_vol': '23.151955', 'ionization_energy': '1.8983663320541382', 'electron_affinity': '0.21190795302391052', 'bde': '93.939354', 'bde_diff': '-4.807495'}"
+[O]Oc1nc1=O,63.42797760452542,"{'max_spin': '0.2989883', 'spin_buried_vol': '22.631092', 'ionization_energy': '2.619391441345215', 'electron_affinity': '0.8563569188117981', 'bde': '89.492836', 'bde_diff': '30.0'}"
+CN(N)N=NN([O])C#N,95.71084026779448,"{'max_spin': '0.5009431', 'spin_buried_vol': '28.657799', 'ionization_energy': '1.0543612241744995', 'electron_affinity': '0.22935530543327332', 'bde': '81.26789', 'bde_diff': '-1.4641037'}"
+NO[C]1C2=C3N1OC3(O)O2,91.99178046839577,"{'max_spin': '0.41146216', 'spin_buried_vol': '46.760468', 'ionization_energy': '-0.032632019370794296', 'electron_affinity': '-0.46915873885154724', 'bde': '86.57142', 'bde_diff': '-3.8180542'}"
+CNOC=N[O],89.25826134000506,"{'max_spin': '0.5019456', 'spin_buried_vol': '22.760798', 'ionization_energy': '1.5303512811660767', 'electron_affinity': '0.1617823839187622', 'bde': '90.96348', 'bde_diff': '-7.878418'}"
+CON(C)[C]1C#C1,65.63877075910568,"{'max_spin': '0.42493287', 'spin_buried_vol': '36.885414', 'ionization_energy': '-0.7404909133911133', 'electron_affinity': '-0.9060287475585938', 'bde': '102.78669', 'bde_diff': '-7.5751114'}"
+[N]=C(N)C(N)=CN,91.97658921991075,"{'max_spin': '0.6838271', 'spin_buried_vol': '31.084433', 'ionization_energy': '0.5707794427871704', 'electron_affinity': '-0.817405104637146', 'bde': '96.72893', 'bde_diff': '-21.52066'}"
+CN[C]=N,39.66082274913788,"{'max_spin': '0.78538233', 'spin_buried_vol': '28.92994', 'ionization_energy': '-0.7680633068084717', 'electron_affinity': '-0.952692985534668', 'bde': '99.88113', 'bde_diff': '-7.207855'}"
+N#CC(N=O)=N[CH]O,119.37877543483462,"{'max_spin': '0.2743289', 'spin_buried_vol': '25.911028', 'ionization_energy': '0.764229416847229', 'electron_affinity': '0.24961420893669128', 'bde': '75.95991', 'bde_diff': '0.0'}"
+[CH]=C1C#CC2(OOC(C#N)=C=C(C#CN=O)OO2)O1,94.37998306751251,"{'max_spin': '0.4373712', 'spin_buried_vol': '41.248543', 'ionization_energy': '2.05983829498291', 'electron_affinity': '0.5144404172897339', 'bde': '114.239746', 'bde_diff': '0.0'}"
+N[C]=NC12ON1C2=O,86.70167636871338,"{'max_spin': '0.4216876', 'spin_buried_vol': '32.786057', 'ionization_energy': '-0.02644595131278038', 'electron_affinity': '-0.25244104862213135', 'bde': '100.264824', 'bde_diff': '-0.91134644'}"
+[CH2]CC(=N)C#N,49.72635805606841,"{'max_spin': '0.8933137', 'spin_buried_vol': '29.352903', 'ionization_energy': '1.17630136013031', 'electron_affinity': '-1.2581723928451538', 'bde': '100.670555', 'bde_diff': '-13.7491'}"
+[C]#COC(=O)OC1=C=N1,65.2570430636406,"{'max_spin': '0.24914327', 'spin_buried_vol': '27.714207', 'ionization_energy': '1.486466884613037', 'electron_affinity': '0.8151272535324097', 'bde': '127.152916', 'bde_diff': '30.0'}"
+[C]1=C=N1,74.96242707967758,"{'max_spin': '0.44720867', 'spin_buried_vol': '22.32286', 'ionization_energy': '1.905906081199646', 'electron_affinity': '0.7033054828643799', 'bde': '100.015686', 'bde_diff': '30.0'}"
+[CH2]CN=O,34.19738507270813,"{'max_spin': '0.837438', 'spin_buried_vol': '26.069284', 'ionization_energy': '1.3981128931045532', 'electron_affinity': '-1.0851248502731323', 'bde': '99.53286', 'bde_diff': '-33.78105'}"
+C=[C]C=O,84.77250306946891,"{'max_spin': '0.7754909', 'spin_buried_vol': '29.56073', 'ionization_energy': '1.5149608850479126', 'electron_affinity': '0.13946104049682617', 'bde': '110.28562', 'bde_diff': '-20.380356'}"
+[CH2]OC1=NC#C1,70.33630990982056,"{'max_spin': '0.61798835', 'spin_buried_vol': '26.235727', 'ionization_energy': '0.14648579061031342', 'electron_affinity': '-1.2116749286651611', 'bde': '98.81959', 'bde_diff': '0.0'}"
+O=CCN1C(C=O)C2=C(C2)OC12[CH]O2,107.24420316730226,"{'max_spin': '0.8665639', 'spin_buried_vol': '33.900635', 'ionization_energy': '0.7965642213821411', 'electron_affinity': '-0.24237224459648132', 'bde': '103.58253', 'bde_diff': '-35.632446'}"
+C#C[CH]NC,79.37990468740465,"{'max_spin': '0.4720638', 'spin_buried_vol': '34.513885', 'ionization_energy': '-0.5897232890129089', 'electron_affinity': '-1.2896931171417236', 'bde': '78.40821', 'bde_diff': '0.0'}"
+[O]C1=C=C1,83.32861471176146,"{'max_spin': '0.6605555', 'spin_buried_vol': '26.783417', 'ionization_energy': '1.1806522607803345', 'electron_affinity': '0.3299308717250824', 'bde': '68.6112', 'bde_diff': '35.19245'}"
+[C]1=NC23OC2ON=C13,94.02047166228294,"{'max_spin': '0.24896438', 'spin_buried_vol': '31.46869', 'ionization_energy': '1.8745203018188477', 'electron_affinity': '0.34866437315940857', 'bde': '107.78101', 'bde_diff': '-3.2231445'}"
+O[CH]C1=NOC#CC2=C(OC1)O2,172.0545871257782,"{'max_spin': '0.34881938', 'spin_buried_vol': '39.495556', 'ionization_energy': '0.7729473114013672', 'electron_affinity': '-0.377790242433548', 'bde': '76.65992', 'bde_diff': '0.0'}"
+CC=C1N=C(C=O)N(C(C)=O)ON1[O],136.49687832593918,"{'max_spin': '0.37343493', 'spin_buried_vol': '30.168625', 'ionization_energy': '1.426414132118225', 'electron_affinity': '-0.05298299342393875', 'bde': '69.821465', 'bde_diff': '7.6956177'}"
+N#CN1C#CN(C=O)OOC1[NH],56.16673062528882,"{'max_spin': '0.8093541', 'spin_buried_vol': '35.272976', 'ionization_energy': '2.4861555099487305', 'electron_affinity': '0.775529146194458', 'bde': '104.22718', 'bde_diff': '-11.608604'}"
+CC(=O)O[C]=O,75.71527975797653,"{'max_spin': '0.71329063', 'spin_buried_vol': '28.545387', 'ionization_energy': '0.568620502948761', 'electron_affinity': '0.1954992115497589', 'bde': '97.161255', 'bde_diff': '-0.5915146'}"
+[CH2]c1c2[nH]oon1C(=O)N(N=O)C1=NC2=N1,93.1874399100031,"{'max_spin': '0.30149552', 'spin_buried_vol': '34.464016', 'ionization_energy': '1.0945501327514648', 'electron_affinity': '0.36337292194366455', 'bde': '87.46028', 'bde_diff': '-16.257935'}"
+N=C=C1OC([N]NN=N)=C1c1nc1=O,145.22736660710405,"{'max_spin': '0.27407265', 'spin_buried_vol': '37.626987', 'ionization_energy': '0.804375171661377', 'electron_affinity': '0.11782922595739365', 'bde': '71.38129', 'bde_diff': '-2.8746185'}"
+N#CC([O])N=NN,38.19433891773224,"{'max_spin': '0.824007', 'spin_buried_vol': '29.394688', 'ionization_energy': '1.4907028675079346', 'electron_affinity': '0.8565436005592346', 'bde': '107.887794', 'bde_diff': '-36.27919'}"
+[NH]C(O)C(N=O)=C1OOC1(O)C(=O)ON=NC#CN=O,54.94012137821741,"{'max_spin': '0.6405417', 'spin_buried_vol': '33.223946', 'ionization_energy': '2.104262113571167', 'electron_affinity': '0.3225325345993042', 'bde': '102.75795', 'bde_diff': '-24.749771'}"
+[CH2]OOC(O)=NOOC#N,83.29152870178223,"{'max_spin': '0.8923416', 'spin_buried_vol': '27.90861', 'ionization_energy': '0.6657103300094604', 'electron_affinity': '-0.876486599445343', 'bde': '99.1158', 'bde_diff': '-15.855171'}"
+[CH2]C=C,79.38578742742538,"{'max_spin': '0.42185166', 'spin_buried_vol': '25.47837', 'ionization_energy': '0.946077823638916', 'electron_affinity': '-1.1845626831054688', 'bde': '87.13604', 'bde_diff': '0.0'}"
+[CH]=C(C)C,81.90992498397827,"{'max_spin': '0.81009316', 'spin_buried_vol': '30.85193', 'ionization_energy': '0.5379180908203125', 'electron_affinity': '-0.8342565298080444', 'bde': '110.64353', 'bde_diff': '-22.055817'}"
+[NH]N1C2=C=C1C2=O,115.70192251035147,"{'max_spin': '0.92507786', 'spin_buried_vol': '35.722363', 'ionization_energy': '0.888128936290741', 'electron_affinity': '-0.15556827187538147', 'bde': '80.91957', 'bde_diff': '0.0'}"
+C1#C[CH]1,59.29311543703079,"{'max_spin': '0.37020192', 'spin_buried_vol': '27.803211', 'ionization_energy': '-0.39662301540374756', 'electron_affinity': '-1.181415319442749', 'bde': '106.055405', 'bde_diff': '0.0'}"
+[NH]NN=C(C(=N)N=N)C1=C=C1,97.01871572222029,"{'max_spin': '0.5401671', 'spin_buried_vol': '34.33226', 'ionization_energy': '0.43416592478752136', 'electron_affinity': '-0.6432145237922668', 'bde': '79.74461', 'bde_diff': '-13.3220215'}"
+CN=C=CC1(C2=C([O])C#C2)CO1,115.4769869361605,"{'max_spin': '0.5453773', 'spin_buried_vol': '34.10534', 'ionization_energy': '1.2245806455612183', 'electron_affinity': '0.16916900873184204', 'bde': '79.457634', 'bde_diff': '11.94001'}"
+N[C]=C1OC1=C=O,84.86182427406311,"{'max_spin': '0.4109248', 'spin_buried_vol': '30.408064', 'ionization_energy': '0.2427545189857483', 'electron_affinity': '-0.01695125550031662', 'bde': '105.369804', 'bde_diff': '-17.399178'}"
+CC(O)C1(ON)OC(OC[C]=N)=C=C2N(C#N)C(=O)N21,44.67112350463867,"{'max_spin': '0.69997406', 'spin_buried_vol': '29.669827', 'ionization_energy': '-0.22423771023750305', 'electron_affinity': '-0.7745752334594727', 'bde': '100.43482', 'bde_diff': '-16.641472'}"
+N#CO[N]n1oonc(C#N)n1N=O,67.99369019269945,"{'max_spin': '0.4625782', 'spin_buried_vol': '40.647022', 'ionization_energy': '2.088549852371216', 'electron_affinity': '1.266358494758606', 'bde': '83.20651', 'bde_diff': '30.0'}"
+[CH2]N1CN1,37.41464051178523,"{'max_spin': '0.9047381', 'spin_buried_vol': '27.57709', 'ionization_energy': '-0.5233464241027832', 'electron_affinity': '-1.4540413618087769', 'bde': '97.40036', 'bde_diff': '-14.231934'}"
+[N]=CC=N,36.45409691333771,"{'max_spin': '0.7274732', 'spin_buried_vol': '22.827757', 'ionization_energy': '1.4327620267868042', 'electron_affinity': '-0.6903371214866638', 'bde': '89.5534', 'bde_diff': '0.0'}"
+N#CON1OC1=N[O],72.21847093105316,"{'max_spin': '0.500449', 'spin_buried_vol': '22.240921', 'ionization_energy': '2.0846168994903564', 'electron_affinity': '0.6867994666099548', 'bde': '90.20401', 'bde_diff': '30.0'}"
+[CH]=C1N2N=C(NC)C(C3=NON=C=N3)(O2)N1OC#CC,112.17839567363262,"{'max_spin': '0.42629278', 'spin_buried_vol': '35.62633', 'ionization_energy': '1.6765817403793335', 'electron_affinity': '0.1032441034913063', 'bde': '114.08517', 'bde_diff': '-27.607231'}"
+C=[C]ON(C#COC#N)n1nnc(=NOO)oc#co1,82.27539229393005,"{'max_spin': '0.6473924', 'spin_buried_vol': '39.64501', 'ionization_energy': '1.034639596939087', 'electron_affinity': '0.4594835638999939', 'bde': '111.35214', 'bde_diff': '-25.614433'}"
+C#CC[N]O,53.17528617382052,"{'max_spin': '0.7485114', 'spin_buried_vol': '29.00202', 'ionization_energy': '1.5955575704574585', 'electron_affinity': '-1.2282212972640991', 'bde': '80.24031', 'bde_diff': '-8.090126'}"
+CC1N=C1OO[O],51.42871379852295,"{'max_spin': '0.54567385', 'spin_buried_vol': '28.712406', 'ionization_energy': '2.402114152908325', 'electron_affinity': '0.46822771430015564', 'bde': '85.36978', 'bde_diff': '11.177132'}"
+NC1=C[C](O)O1,53.92850708961487,"{'max_spin': '0.5621127', 'spin_buried_vol': '32.03414', 'ionization_energy': '-0.9390933513641357', 'electron_affinity': '-1.2909518480300903', 'bde': '90.04409', 'bde_diff': '0.8029175'}"
+O[C]1NO1,53.10083857604435,"{'max_spin': '0.8066323', 'spin_buried_vol': '25.54141', 'ionization_energy': '-0.09491267055273056', 'electron_affinity': '-0.44968360662460327', 'bde': '103.7813', 'bde_diff': '-23.572212'}"
+CC([NH])N,35.675933957099915,"{'max_spin': '0.8877186', 'spin_buried_vol': '30.061865', 'ionization_energy': '1.429526925086975', 'electron_affinity': '-0.8135247230529785', 'bde': '99.66095', 'bde_diff': '-10.424728'}"
+[C]#CN(C)N,76.6077071598598,"{'max_spin': '0.6321222', 'spin_buried_vol': '24.049374', 'ionization_energy': '1.7637755870819092', 'electron_affinity': '0.23113185167312622', 'bde': '111.202324', 'bde_diff': '-29.488136'}"
+[O]CCC=O,57.46064281463623,"{'max_spin': '0.9110074', 'spin_buried_vol': '28.011013', 'ionization_energy': '2.0315752029418945', 'electron_affinity': '0.6305640339851379', 'bde': '104.55579', 'bde_diff': '-15.8061905'}"
+NC([O])=C=O,136.65291148424149,"{'max_spin': '0.37430868', 'spin_buried_vol': '30.368345', 'ionization_energy': '0.6795095205307007', 'electron_affinity': '-0.7575353384017944', 'bde': '71.302765', 'bde_diff': '13.243347'}"
+NNC=NNC1=C=C1[O],103.8238114629473,"{'max_spin': '0.5525857', 'spin_buried_vol': '29.662941', 'ionization_energy': '0.40004146099090576', 'electron_affinity': '-0.25534915924072266', 'bde': '63.65668', 'bde_diff': '11.106319'}"
+[O]C(N=O)=C1OOC2(N=C=N2)C1=O,82.36327457427981,"{'max_spin': '0.7694669', 'spin_buried_vol': '29.575317', 'ionization_energy': '2.731510877609253', 'electron_affinity': '1.2146971225738525', 'bde': '78.99699', 'bde_diff': '30.0'}"
+[CH2]NCC,35.043691992759705,"{'max_spin': '0.81633884', 'spin_buried_vol': '25.860634', 'ionization_energy': '-1.2333848476409912', 'electron_affinity': '-2.028801202774048', 'bde': '91.264656', 'bde_diff': '-1.1332321'}"
+OC1=CN=[C]1,139.81099992990494,"{'max_spin': '0.3074591', 'spin_buried_vol': '30.183954', 'ionization_energy': '0.9776885509490967', 'electron_affinity': '-0.24285247921943665', 'bde': '108.22317', 'bde_diff': '-39.057625'}"
+[CH2]C(O)OO,32.06733536720276,"{'max_spin': '0.9310845', 'spin_buried_vol': '28.621561', 'ionization_energy': '1.3945456743240356', 'electron_affinity': '-1.0211321115493774', 'bde': '101.9741', 'bde_diff': '-17.667152'}"
+NOC1=[C]C(=O)C1,71.73148888349533,"{'max_spin': '0.7715044', 'spin_buried_vol': '37.971294', 'ionization_energy': '1.478263020515442', 'electron_affinity': '0.38646581768989563', 'bde': '115.476974', 'bde_diff': '-28.722588'}"
+N#CC(N)(O)[C]=O,120.40889021328518,"{'max_spin': '0.5723165', 'spin_buried_vol': '37.4664', 'ionization_energy': '0.6122721433639526', 'electron_affinity': '-0.4406300187110901', 'bde': '91.37934', 'bde_diff': '11.854408'}"
+[N]=NN1OOOC1=O,70.81039541108268,"{'max_spin': '0.7805316', 'spin_buried_vol': '25.737139', 'ionization_energy': '1.315106749534607', 'electron_affinity': '-0.5212617516517639', 'bde': '77.01047', 'bde_diff': '30.0'}"
+CN=C=C(C(O)=[C]O)C1(C#CN)C#CO1,91.57708224228449,"{'max_spin': '0.39063907', 'spin_buried_vol': '39.14456', 'ionization_energy': '0.41170838475227356', 'electron_affinity': '-0.4400399625301361', 'bde': '111.35934', 'bde_diff': '-45.363144'}"
+[CH]=C=CN,59.62799723659242,"{'max_spin': '0.4944677', 'spin_buried_vol': '28.367662', 'ionization_energy': '-0.2630158066749573', 'electron_affinity': '-1.2021971940994263', 'bde': '84.00853', 'bde_diff': '0.0'}"
+NC1(OO)[CH]C1=O,112.21505436939852,"{'max_spin': '0.7086929', 'spin_buried_vol': '34.901604', 'ionization_energy': '1.0897294282913208', 'electron_affinity': '0.08101776987314224', 'bde': '101.96821', 'bde_diff': '-16.431839'}"
+CNC1(N=[N])C=C1O,93.81958889961243,"{'max_spin': '0.6841043', 'spin_buried_vol': '28.024805', 'ionization_energy': '-0.4958452880382538', 'electron_affinity': '-1.9245115518569946', 'bde': '65.12456', 'bde_diff': '5.3140182'}"
+[O]C=O,26.780598844800668,"{'max_spin': '0.9572351', 'spin_buried_vol': '19.885845', 'ionization_energy': '3.904714345932007', 'electron_affinity': '2.132441759109497', 'bde': '112.88045', 'bde_diff': '-14.308113'}"
+CC#C[O],80.10283935921532,"{'max_spin': '0.60639626', 'spin_buried_vol': '28.506866', 'ionization_energy': '2.127192735671997', 'electron_affinity': '0.3750734031200409', 'bde': '69.134865', 'bde_diff': '20.364807'}"
+CCC1=CON2OC3=NN3C#COC23N=C=C3N1[N]N,101.60442282472337,"{'max_spin': '0.87579334', 'spin_buried_vol': '39.909004', 'ionization_energy': '0.45365750789642334', 'electron_affinity': '-0.6438791155815125', 'bde': '71.76749', 'bde_diff': '10.866081'}"
+[CH]1C=N1,45.42681041785649,"{'max_spin': '0.7033041', 'spin_buried_vol': '22.499754', 'ionization_energy': '-0.1528688669204712', 'electron_affinity': '-1.1117299795150757', 'bde': '102.9799', 'bde_diff': '-3.1744003'}"
+N#CC#COOON[O],123.35646113327572,"{'max_spin': '0.468935', 'spin_buried_vol': '27.86421', 'ionization_energy': '1.6434210538864136', 'electron_affinity': '0.13990265130996704', 'bde': '73.38566', 'bde_diff': '3.964592'}"
+[CH2]ONC(=O)ON(N=O)C(=O)C#N,81.51986515522003,"{'max_spin': '0.910397', 'spin_buried_vol': '27.039715', 'ionization_energy': '0.6767589449882507', 'electron_affinity': '-0.860376238822937', 'bde': '98.02552', 'bde_diff': '-9.831322'}"
+[N]=C(C#N)C1=C=C1OO,110.25379858964256,"{'max_spin': '0.42855996', 'spin_buried_vol': '29.727629', 'ionization_energy': '0.9031981825828552', 'electron_affinity': '0.0016259495168924332', 'bde': '95.86227', 'bde_diff': '-3.6305542'}"
+C[C](C#N)NN,82.76636505126955,"{'max_spin': '0.46464634', 'spin_buried_vol': '40.69182', 'ionization_energy': '-0.27676740288734436', 'electron_affinity': '-1.106913447380066', 'bde': '79.2515', 'bde_diff': '-0.75873566'}"
+[O]OOC#CN=O,58.07505613565445,"{'max_spin': '0.29369327', 'spin_buried_vol': '22.75972', 'ionization_energy': '2.939845323562622', 'electron_affinity': '0.6530907154083252', 'bde': '86.174706', 'bde_diff': '30.0'}"
+C=[C]CC#CC,87.86928933007377,"{'max_spin': '0.7985432', 'spin_buried_vol': '33.13822', 'ionization_energy': '0.566810131072998', 'electron_affinity': '-0.7945583462715149', 'bde': '106.39175', 'bde_diff': '-29.622055'}"
+N[CH]N1C=N1,44.06415069103241,"{'max_spin': '0.77357584', 'spin_buried_vol': '32.742943', 'ionization_energy': '-1.0131773948669434', 'electron_affinity': '-1.7359201908111572', 'bde': '90.74955', 'bde_diff': '0.0'}"
+O=N[N]OON=C(ON=O)ON=O,63.20338930402484,"{'max_spin': '0.4588251', 'spin_buried_vol': '25.179548', 'ionization_energy': '1.9470465183258057', 'electron_affinity': '1.0497915744781494', 'bde': '80.80707', 'bde_diff': '30.0'}"
+[CH2]C(C=N)=NN(O)C=C,94.13387130839484,"{'max_spin': '0.48573172', 'spin_buried_vol': '33.56358', 'ionization_energy': '0.4753308594226837', 'electron_affinity': '-0.6436905264854431', 'bde': '86.69514', 'bde_diff': '-14.454979'}"
+[C]#CN1C2=C=C=C(C(=NC)NN)N21,60.18064361810684,"{'max_spin': '0.49344775', 'spin_buried_vol': '34.85303', 'ionization_energy': '1.698846459388733', 'electron_affinity': '0.8948813080787659', 'bde': '123.784386', 'bde_diff': '-44.937317'}"
+N[N]N=CONN1C#COO1,116.00721347332001,"{'max_spin': '0.35956055', 'spin_buried_vol': '33.98524', 'ionization_energy': '0.26343461871147156', 'electron_affinity': '-1.0097962617874146', 'bde': '75.38678', 'bde_diff': '5.1201935'}"
+[CH]=NC(C)N=N,40.56071364879608,"{'max_spin': '0.7576657', 'spin_buried_vol': '28.443998', 'ionization_energy': '-0.41753214597702026', 'electron_affinity': '-0.8835837841033936', 'bde': '96.981926', 'bde_diff': '-33.089478'}"
+[N]=C1C2=C(N=O)C23C(=C=NC#N)NC12C#CN3C#C2,90.87919056841305,"{'max_spin': '0.17270525', 'spin_buried_vol': '42.63142', 'ionization_energy': '1.5380523204803467', 'electron_affinity': '0.5904773473739624', 'bde': '95.04073', 'bde_diff': '-1.5543137'}"
+COC(=O)C1C=C1[N]O,146.04945928709847,"{'max_spin': '0.43142247', 'spin_buried_vol': '36.05771', 'ionization_energy': '1.2554131746292114', 'electron_affinity': '-0.1653987467288971', 'bde': '67.88284', 'bde_diff': '2.484459'}"
+CN(N)[O],105.72440528869629,"{'max_spin': '0.48751736', 'spin_buried_vol': '30.100273', 'ionization_energy': '0.2936815321445465', 'electron_affinity': '-0.833991527557373', 'bde': '69.86868', 'bde_diff': '8.662643'}"
+C=C([NH])C(O)N=NN1N=NC1=O,95.7721060344151,"{'max_spin': '0.5024551', 'spin_buried_vol': '33.746113', 'ionization_energy': '1.7866116762161255', 'electron_affinity': '0.11144611984491348', 'bde': '91.62048', 'bde_diff': '-21.702568'}"
+N#CC1=C(C(=O)O[C]=N)O1,66.23775541782379,"{'max_spin': '0.7843601', 'spin_buried_vol': '30.455761', 'ionization_energy': '0.6849802732467651', 'electron_affinity': '0.44280704855918884', 'bde': '108.25857', 'bde_diff': '-9.9316635'}"
+[C]#CC#CNNC,53.015741407871246,"{'max_spin': '0.36921856', 'spin_buried_vol': '21.47667', 'ionization_energy': '1.6065895557403564', 'electron_affinity': '0.9240238070487976', 'bde': '116.44373', 'bde_diff': '-45.976967'}"
+[C]#CC=O,51.45991492271423,"{'max_spin': '0.9229137', 'spin_buried_vol': '22.605598', 'ionization_energy': '3.491382122039795', 'electron_affinity': '1.9510315656661987', 'bde': '131.466', 'bde_diff': '-45.073883'}"
+[CH2]N=C,55.89014345407485,"{'max_spin': '0.4271301', 'spin_buried_vol': '24.340128', 'ionization_energy': '-0.2429647147655487', 'electron_affinity': '-1.1534255743026733', 'bde': '87.41032', 'bde_diff': '0.0'}"
+[CH]=NC1=C2C(C)(N1)C2(N=O)C(=O)C#N,74.9033545255661,"{'max_spin': '0.50609165', 'spin_buried_vol': '25.207937', 'ionization_energy': '0.3326217830181122', 'electron_affinity': '-0.07424668222665787', 'bde': '98.321754', 'bde_diff': '-16.43232'}"
+CN(C[C]1ON1O)OO,71.43916722706385,"{'max_spin': '0.8556585', 'spin_buried_vol': '42.76061', 'ionization_energy': '0.42515358328819275', 'electron_affinity': '-0.541761040687561', 'bde': '104.02755', 'bde_diff': '-23.547096'}"
+[CH2]CN=c1cc1,58.59082579612732,"{'max_spin': '0.8559333', 'spin_buried_vol': '26.387491', 'ionization_energy': '0.7456485629081726', 'electron_affinity': '-1.4086447954177856', 'bde': '101.85241', 'bde_diff': '-15.7022705'}"
+[CH]=C1CC=C1C,94.10545526232039,"{'max_spin': '0.72338766', 'spin_buried_vol': '30.178503', 'ionization_energy': '0.6292808055877686', 'electron_affinity': '-0.6157675385475159', 'bde': '109.67962', 'bde_diff': '-21.097382'}"
+[C]#CC1=C=C1,63.52234492983136,"{'max_spin': '0.6516492', 'spin_buried_vol': '28.010489', 'ionization_energy': '1.6266748905181885', 'electron_affinity': '0.5744612812995911', 'bde': '124.32849', 'bde_diff': '-16.319862'}"
+[NH]CC1=C=CN1,90.34504718439919,"{'max_spin': '0.6989112', 'spin_buried_vol': '33.273224', 'ionization_energy': '0.5421622395515442', 'electron_affinity': '-0.9822701811790466', 'bde': '98.66302', 'bde_diff': '-29.681747'}"
+[C]#CON,59.42708107403345,"{'max_spin': '0.56093574', 'spin_buried_vol': '21.464151', 'ionization_energy': '2.744460344314575', 'electron_affinity': '1.077217698097229', 'bde': '124.09728', 'bde_diff': '-33.994682'}"
+NC[C]=C(N)OO,111.88032524926322,"{'max_spin': '0.79799396', 'spin_buried_vol': '45.834007', 'ionization_energy': '0.6433283090591431', 'electron_affinity': '-0.5611705183982849', 'bde': '110.14927', 'bde_diff': '-31.666977'}"
+C[N]CC#N,40.42828047275543,"{'max_spin': '0.84572905', 'spin_buried_vol': '32.714733', 'ionization_energy': '2.0959837436676025', 'electron_affinity': '-0.8715226054191589', 'bde': '96.24778', 'bde_diff': '-15.279671'}"
+[NH]C1C(=CC=O)N=C1O,62.409695463521146,"{'max_spin': '0.7449032', 'spin_buried_vol': '30.470488', 'ionization_energy': '1.548757553100586', 'electron_affinity': '-0.4376125633716583', 'bde': '98.29152', 'bde_diff': '-19.11454'}"
+O=C=NN1COON2ON(C#CN=O)[C]2C1=O,104.91207303319658,"{'max_spin': '0.25753617', 'spin_buried_vol': '47.666317', 'ionization_energy': '1.1288560628890991', 'electron_affinity': '0.3806917369365692', 'bde': '87.19078', 'bde_diff': '6.754738'}"
+[CH2]C(=C)C(=N)C12N=C=C1O2,91.08052209445407,"{'max_spin': '0.70255643', 'spin_buried_vol': '30.412058', 'ionization_energy': '1.2195093631744385', 'electron_affinity': '-0.4417746365070343', 'bde': '88.824425', 'bde_diff': '0.0'}"
+N#COC1=C(OOOC(=O)C#N)C(=O)N2[CH]OOC12,71.43077252592359,"{'max_spin': '0.69494176', 'spin_buried_vol': '36.909966', 'ionization_energy': '0.41491684317588806', 'electron_affinity': '-0.46878987550735474', 'bde': '93.115166', 'bde_diff': '-9.174774'}"
+N#C[N]C#CN=N,118.05735874176025,"{'max_spin': '0.25735712', 'spin_buried_vol': '30.925215', 'ionization_energy': '2.277710199356079', 'electron_affinity': '0.9041109681129456', 'bde': '74.3864', 'bde_diff': '-9.123398'}"
+[N]=C(O)C1(C#N)OC1=C=C(O)CON,93.87001311779022,"{'max_spin': '0.7248669', 'spin_buried_vol': '30.11336', 'ionization_energy': '1.5546534061431885', 'electron_affinity': '0.03469008952379227', 'bde': '101.93579', 'bde_diff': '-22.110313'}"
+[CH2]C(N)=NC(N)=CN=O,121.92889133521487,"{'max_spin': '0.50573057', 'spin_buried_vol': '31.960962', 'ionization_energy': '1.174291729927063', 'electron_affinity': '-0.07958973944187164', 'bde': '94.22494', 'bde_diff': '-13.432388'}"
+[O]CC12CON(C3=NOOC#C3)C(=N1)C2=O,64.56517975670951,"{'max_spin': '0.3773864', 'spin_buried_vol': '29.737247', 'ionization_energy': '1.8016139268875122', 'electron_affinity': '0.8837729096412659', 'bde': '104.14207', 'bde_diff': '-11.545807'}"
+C=C(C#N)C(=[N])N,67.9188175201416,"{'max_spin': '0.77662086', 'spin_buried_vol': '31.74986', 'ionization_energy': '1.5918834209442139', 'electron_affinity': '-0.2911675274372101', 'bde': '97.54288', 'bde_diff': '5.476944'}"
+[N]=C(O)O,56.28460192680359,"{'max_spin': '0.87026083', 'spin_buried_vol': '24.797644', 'ionization_energy': '1.8783814907073975', 'electron_affinity': '-0.09397967904806137', 'bde': '106.10928', 'bde_diff': '-2.4386063'}"
+C[C]=NON=C=C(OC#N)C1CN1O,68.14745652675629,"{'max_spin': '0.76230985', 'spin_buried_vol': '31.262949', 'ionization_energy': '0.09318283945322037', 'electron_affinity': '-0.21183431148529053', 'bde': '103.97348', 'bde_diff': '-23.292595'}"
+N#C[C]1OO1,69.81115329265594,"{'max_spin': '0.6461025', 'spin_buried_vol': '27.116278', 'ionization_energy': '1.830130934715271', 'electron_affinity': '0.33155614137649536', 'bde': '100.25695', 'bde_diff': '30.0'}"
+N=NO[N]OOOc1nc1=O,89.43754425219129,"{'max_spin': '0.58895355', 'spin_buried_vol': '33.871243', 'ionization_energy': '1.4922478199005127', 'electron_affinity': '0.4637521207332611', 'bde': '78.14377', 'bde_diff': '-3.8816376'}"
+CC1=[C]C#COO1,75.38033712761742,"{'max_spin': '0.61409765', 'spin_buried_vol': '37.842537', 'ionization_energy': '1.47337806224823', 'electron_affinity': '0.4197796881198883', 'bde': '110.46046', 'bde_diff': '-22.801506'}"
+[N]=C1C2C3N=NC#CN2N1O3,73.67222710166659,"{'max_spin': '0.7062082', 'spin_buried_vol': '30.266722', 'ionization_energy': '1.6541517972946167', 'electron_affinity': '0.28198477625846863', 'bde': '98.598206', 'bde_diff': '-3.3757248'}"
+[CH]=C=NN=C=O,84.07086836653096,"{'max_spin': '0.38912964', 'spin_buried_vol': '30.742895', 'ionization_energy': '1.926553726196289', 'electron_affinity': '0.10401175171136856', 'bde': '92.83195', 'bde_diff': '0.0'}"
+[CH]=C=NNN,130.70216238498688,"{'max_spin': '0.40176743', 'spin_buried_vol': '32.104836', 'ionization_energy': '0.6743998527526855', 'electron_affinity': '-0.4204387962818146', 'bde': '87.22085', 'bde_diff': '-10.140533'}"
+N=CN1C2=NC1(O)[N]2,71.80357556683676,"{'max_spin': '0.5485828', 'spin_buried_vol': '37.208027', 'ionization_energy': '2.597222089767456', 'electron_affinity': '0.8927858471870422', 'bde': '102.4957', 'bde_diff': '-3.7149353'}"
+[NH]OC(O)=C=O,35.45717191696167,"{'max_spin': '0.79097486', 'spin_buried_vol': '25.005915', 'ionization_energy': '1.6100919246673584', 'electron_affinity': '-0.8227492570877075', 'bde': '85.662605', 'bde_diff': '-19.966873'}"
+N=CNNC(=NO)C(=O)C([O])OO,52.122880816459656,"{'max_spin': '0.7358051', 'spin_buried_vol': '38.913136', 'ionization_energy': '1.948718547821045', 'electron_affinity': '1.2367249727249146', 'bde': '106.07259', 'bde_diff': '-30.873596'}"
+[CH2]OOC#CC(=C=O)N=O,85.58660864830017,"{'max_spin': '0.8100778', 'spin_buried_vol': '26.090498', 'ionization_energy': '0.719269335269928', 'electron_affinity': '-0.7834468483924866', 'bde': '98.985', 'bde_diff': '0.0'}"
+C[CH]OON(O)C(=O)ON=O,69.96385645866394,"{'max_spin': '0.8579298', 'spin_buried_vol': '37.860348', 'ionization_energy': '-0.06746821850538254', 'electron_affinity': '-1.2993823289871216', 'bde': '96.29626', 'bde_diff': '-21.315681'}"
+NC(O)OOC1[N]OC(=O)OC(N=O)=NN=N1,93.11794155836105,"{'max_spin': '0.40878817', 'spin_buried_vol': '39.404377', 'ionization_energy': '2.140774965286255', 'electron_affinity': '0.5495360493659973', 'bde': '85.15841', 'bde_diff': '-4.9921722'}"
+N#CN=NOC#CO[O],43.576828956604004,"{'max_spin': '0.5360122', 'spin_buried_vol': '20.377438', 'ionization_energy': '2.8324737548828125', 'electron_affinity': '0.8362762331962585', 'bde': '91.33239', 'bde_diff': '30.0'}"
+C1=C[CH]N=1,80.65438628196718,"{'max_spin': '0.63564503', 'spin_buried_vol': '27.79254', 'ionization_energy': '0.0027721563819795847', 'electron_affinity': '-1.2386044263839722', 'bde': '80.76157', 'bde_diff': '0.0'}"
+[O]C(=C=O)NO,140.58960700035095,"{'max_spin': '0.32582772', 'spin_buried_vol': '31.880993', 'ionization_energy': '0.8116119503974915', 'electron_affinity': '-0.6308919191360474', 'bde': '74.18241', 'bde_diff': '-5.0369873'}"
+C=CC=[N],41.5583187511989,"{'max_spin': '0.7495532', 'spin_buried_vol': '22.922503', 'ionization_energy': '1.2596075534820557', 'electron_affinity': '-0.9027318954467773', 'bde': '89.55638', 'bde_diff': '4.161049'}"
+N=C(O)C(=C=C=C1C=[C]N1O)n1[nH]o1,118.43896234035492,"{'max_spin': '0.29293805', 'spin_buried_vol': '33.085865', 'ionization_energy': '0.6321771144866943', 'electron_affinity': '-0.07918498665094376', 'bde': '108.832466', 'bde_diff': '-40.286453'}"
+N=N[N]C#CC(=O)CON,86.45079981429235,"{'max_spin': '0.22813955', 'spin_buried_vol': '26.55269', 'ionization_energy': '1.1178191900253296', 'electron_affinity': '0.8220201134681702', 'bde': '90.43639', 'bde_diff': '-16.886467'}"
+N#CC(=O)O[CH]C(=N)N=O,99.67914861440659,"{'max_spin': '0.32980898', 'spin_buried_vol': '41.169598', 'ionization_energy': '1.8087804317474365', 'electron_affinity': '-0.13264821469783783', 'bde': '90.883385', 'bde_diff': '0.0'}"
+C1=N[N]1,76.1562603030886,"{'max_spin': '0.43155992', 'spin_buried_vol': '20.104166', 'ionization_energy': '1.7550815343856812', 'electron_affinity': '-0.5921191573143005', 'bde': '71.72014', 'bde_diff': '26.6734'}"
+[C]#CNOOOOC#N,37.56316947937012,"{'max_spin': '0.70940685', 'spin_buried_vol': '23.033512', 'ionization_energy': '3.041255474090576', 'electron_affinity': '1.1849673986434937', 'bde': '120.39866', 'bde_diff': '-40.0832'}"
+N=C1[C](ON)NCON1C(=O)OO,72.80692827701569,"{'max_spin': '0.2768237', 'spin_buried_vol': '36.648113', 'ionization_energy': '-0.520770788192749', 'electron_affinity': '-0.9450446963310242', 'bde': '85.35523', 'bde_diff': '-2.931282'}"
+CC=[C]ON(OON)N1C#C1,94.40566802024841,"{'max_spin': '0.39426243', 'spin_buried_vol': '39.11879', 'ionization_energy': '0.10725969821214676', 'electron_affinity': '-0.3080529272556305', 'bde': '111.195076', 'bde_diff': '-25.936104'}"
+[NH]ONN=C=C=O,33.344961404800415,"{'max_spin': '0.8221892', 'spin_buried_vol': '24.454422', 'ionization_energy': '1.602298617362976', 'electron_affinity': '-0.638558030128479', 'bde': '85.89151', 'bde_diff': '-6.729103'}"
+[NH]NC(=O)OC(=O)O,35.2271431684494,"{'max_spin': '0.78962713', 'spin_buried_vol': '24.7085', 'ionization_energy': '1.3260377645492554', 'electron_affinity': '-0.8256463408470154', 'bde': '86.18523', 'bde_diff': '-3.541397'}"
+N=COC([O])O,56.660943150520325,"{'max_spin': '0.9381704', 'spin_buried_vol': '28.569462', 'ionization_energy': '2.6506173610687256', 'electron_affinity': '1.4056278467178345', 'bde': '109.895874', 'bde_diff': '-14.506935'}"
+[C]#CN=NO,57.52499055862427,"{'max_spin': '0.7670829', 'spin_buried_vol': '20.879137', 'ionization_energy': '2.5006959438323975', 'electron_affinity': '1.049176573753357', 'bde': '123.26996', 'bde_diff': '-43.2416'}"
+O=NC=C1[N]C2(N=N2)N1N1C(=O)C12OO2,109.56446192945752,"{'max_spin': '0.50529516', 'spin_buried_vol': '36.013306', 'ionization_energy': '1.7766952514648438', 'electron_affinity': '0.6710800528526306', 'bde': '74.14964', 'bde_diff': '20.464607'}"
+[NH]C1C=N1,51.30659631320408,"{'max_spin': '0.63406426', 'spin_buried_vol': '25.645275', 'ionization_energy': '1.599452018737793', 'electron_affinity': '-0.5479310154914856', 'bde': '93.037735', 'bde_diff': '0.0'}"
+N=C=C(N)[O],114.933705500194,"{'max_spin': '0.3376639', 'spin_buried_vol': '31.368027', 'ionization_energy': '0.44376140832901', 'electron_affinity': '-0.5459752082824707', 'bde': '72.42266', 'bde_diff': '-9.207779'}"
+[CH2]N=NC(=O)N1N=C(N)C1=NOO,105.75621248355935,"{'max_spin': '0.43876618', 'spin_buried_vol': '24.502707', 'ionization_energy': '0.8701044321060181', 'electron_affinity': '0.11987773329019547', 'bde': '81.43806', 'bde_diff': '0.0'}"
+C#CN([NH])C#C,50.21810446466717,"{'max_spin': '0.56720006', 'spin_buried_vol': '27.85554', 'ionization_energy': '1.309922695159912', 'electron_affinity': '-0.6188095211982727', 'bde': '88.67636', 'bde_diff': '0.0'}"
+N#C[C](N)C1=NC1,161.56164055211204,"{'max_spin': '0.2998724', 'spin_buried_vol': '39.84759', 'ionization_energy': '0.629644513130188', 'electron_affinity': '-0.5073950886726379', 'bde': '69.01351', 'bde_diff': '34.075394'}"
+N#C[N]NN,163.73771641084124,"{'max_spin': '0.3508617', 'spin_buried_vol': '31.45962', 'ionization_energy': '1.0850023031234741', 'electron_affinity': '-0.11054256558418274', 'bde': '71.29572', 'bde_diff': '3.633461'}"
+O=CC#C[N]O,95.54297100646154,"{'max_spin': '0.43697503', 'spin_buried_vol': '25.416883', 'ionization_energy': '2.1846563816070557', 'electron_affinity': '0.5264215469360352', 'bde': '76.003624', 'bde_diff': '-4.437439'}"
+N#CON1C=C[N]O1,136.66180906125476,"{'max_spin': '0.45259288', 'spin_buried_vol': '31.308352', 'ionization_energy': '0.8761317133903503', 'electron_affinity': '-0.44013482332229614', 'bde': '59.08506', 'bde_diff': '38.862854'}"
+N#CC([O])C=N,60.720786809921265,"{'max_spin': '0.8808404', 'spin_buried_vol': '29.762808', 'ionization_energy': '2.4111082553863525', 'electron_affinity': '1.089876651763916', 'bde': '107.281425', 'bde_diff': '-32.79866'}"
+[C]#CC=N,56.70161187648773,"{'max_spin': '0.82781965', 'spin_buried_vol': '23.092594', 'ionization_energy': '3.1879847049713135', 'electron_affinity': '1.7558084726333618', 'bde': '131.05858', 'bde_diff': '-39.09008'}"
+O=C1C[C]=NC1=C1OO1,72.17590192386082,"{'max_spin': '0.8012662', 'spin_buried_vol': '33.82468', 'ionization_energy': '1.8681310415267944', 'electron_affinity': '0.15560954809188843', 'bde': '109.3088', 'bde_diff': '-23.671196'}"
+[NH]N=C=O,57.760669589042664,"{'max_spin': '0.75337464', 'spin_buried_vol': '20.429401', 'ionization_energy': '1.9127002954483032', 'electron_affinity': '-0.37003788352012634', 'bde': '84.99432', 'bde_diff': '0.0'}"
+O=C=NC12OONC1C(=C=O)N(n1n[c][nH]1)O2,82.21826669999531,"{'max_spin': '0.5730991', 'spin_buried_vol': '33.153893', 'ionization_energy': '0.4087137281894684', 'electron_affinity': '-0.3651752173900604', 'bde': '109.549164', 'bde_diff': '-29.574448'}"
+[CH]=NC(=O)C=O,88.59056569848741,"{'max_spin': '0.63714844', 'spin_buried_vol': '25.066483', 'ionization_energy': '0.5735607147216797', 'electron_affinity': '-0.23129916191101074', 'bde': '99.064766', 'bde_diff': '-12.3732605'}"
+C=CC(C)[O],62.29226517677307,"{'max_spin': '0.85962665', 'spin_buried_vol': '30.273598', 'ionization_energy': '1.9197653532028198', 'electron_affinity': '0.6039988994598389', 'bde': '104.69109', 'bde_diff': '-26.50869'}"
+C#CC#C[CH]CC,89.03577879496981,"{'max_spin': '0.50794023', 'spin_buried_vol': '36.775402', 'ionization_energy': '1.0947757959365845', 'electron_affinity': '-0.685646116733551', 'bde': '84.51336', 'bde_diff': '0.0'}"
+C[N]C(=N)N=C=C=O,86.88687728984014,"{'max_spin': '0.4553988', 'spin_buried_vol': '35.96548', 'ionization_energy': '1.99732506275177', 'electron_affinity': '0.4017775356769562', 'bde': '99.11986', 'bde_diff': '-6.1375046'}"
+[CH2]COOOOOC(=C=O)n1nc2cc1-2,94.1285263299942,"{'max_spin': '0.6401326', 'spin_buried_vol': '26.135157', 'ionization_energy': '0.774486780166626', 'electron_affinity': '-0.7301269173622131', 'bde': '101.76269', 'bde_diff': '-5.322418'}"
+NC#CN(O)C(=O)N=N[O],64.49777185916902,"{'max_spin': '0.47398156', 'spin_buried_vol': '27.819185', 'ionization_energy': '1.6181625127792358', 'electron_affinity': '0.7792654037475586', 'bde': '80.565956', 'bde_diff': '2.7836304'}"
+[CH2]C(NN)C(=O)O,55.89467014585222,"{'max_spin': '0.9204432', 'spin_buried_vol': '35.840645', 'ionization_energy': '1.166622281074524', 'electron_affinity': '-1.142874002456665', 'bde': '101.20246', 'bde_diff': '-25.544357'}"
+CN(OO)C(=O)N(O)N([NH])C#CN,113.39544354166303,"{'max_spin': '0.6131271', 'spin_buried_vol': '32.468704', 'ionization_energy': '0.6123877763748169', 'electron_affinity': '-0.4533383548259735', 'bde': '86.53305', 'bde_diff': '-6.468788'}"
+[CH2]NN(O)C#N,35.5005156993866,"{'max_spin': '0.8577515', 'spin_buried_vol': '28.38809', 'ionization_energy': '-0.3623480498790741', 'electron_affinity': '-1.19285249710083', 'bde': '95.840004', 'bde_diff': '-15.944214'}"
+N#CN=C[NH],64.75868129730225,"{'max_spin': '0.31889772', 'spin_buried_vol': '30.703568', 'ionization_energy': '3.331420421600342', 'electron_affinity': '1.2039480209350586', 'bde': '103.7312', 'bde_diff': '0.0'}"
+O=C=C1C2=C3NC(O)(C#C[CH]O2)N13,90.02665454149246,"{'max_spin': '0.3678235', 'spin_buried_vol': '33.5257', 'ionization_energy': '0.4063316881656647', 'electron_affinity': '-0.6863298416137695', 'bde': '85.338844', 'bde_diff': '-10.183411'}"
+O=C=C1N=[C]C(=O)C1=O,48.0665602684021,"{'max_spin': '0.7441628', 'spin_buried_vol': '35.2747', 'ionization_energy': '2.487212896347046', 'electron_affinity': '0.37743398547172546', 'bde': '106.52974', 'bde_diff': '30.0'}"
+N#CC(O)=C=C[O],73.80291998386384,"{'max_spin': '0.54493546', 'spin_buried_vol': '38.4515', 'ionization_energy': '2.3021974563598633', 'electron_affinity': '0.532466471195221', 'bde': '81.314835', 'bde_diff': '4.663933'}"
+C=C1C2=C(N)C1(O)C1ON2C1=[C]C=O,94.06960543564387,"{'max_spin': '0.60639876', 'spin_buried_vol': '38.61861', 'ionization_energy': '0.483862042427063', 'electron_affinity': '-0.17971104383468628', 'bde': '113.046455', 'bde_diff': '-33.96714'}"
+N#CC(C#N)=C(C[NH])C1C2=C=C1N=N2,80.76030492782593,"{'max_spin': '0.57105374', 'spin_buried_vol': '34.312992', 'ionization_energy': '2.415121078491211', 'electron_affinity': '-0.11465740948915482', 'bde': '100.47177', 'bde_diff': '-33.53707'}"
+[CH]=C(N)c1cnc(O)[nH]1,104.99299846376692,"{'max_spin': '0.78975505', 'spin_buried_vol': '32.634552', 'ionization_energy': '0.9440917372703552', 'electron_affinity': '-0.5061021447181702', 'bde': '113.21833', 'bde_diff': '-33.079834'}"
+CC1(OC(=N)OO[NH])C#CC1=O,71.38369429111481,"{'max_spin': '0.5647947', 'spin_buried_vol': '24.62343', 'ionization_energy': '1.938894271850586', 'electron_affinity': '-0.18118804693222046', 'bde': '84.5721', 'bde_diff': '0.0'}"
+[NH]OC1(N(C=N)ON=O)C(=O)C1=NC(N)=O,90.29961079359056,"{'max_spin': '0.7857919', 'spin_buried_vol': '32.498703', 'ionization_energy': '1.609924554824829', 'electron_affinity': '0.1350952684879303', 'bde': '82.63029', 'bde_diff': '0.0'}"
+CC(C)=C[CH]OO,101.6169220209122,"{'max_spin': '0.40850037', 'spin_buried_vol': '42.088547', 'ionization_energy': '-0.17987307906150818', 'electron_affinity': '-1.52864670753479', 'bde': '82.01243', 'bde_diff': '0.0'}"
+[NH]NN=NC1(N2NC(=C=N)N2)ON2N(N=O)C(=C=O)N21,83.47115607772557,"{'max_spin': '0.4852146', 'spin_buried_vol': '21.08892', 'ionization_energy': '0.3977353870868683', 'electron_affinity': '-0.7664871215820312', 'bde': '80.64003', 'bde_diff': '-13.987915'}"
+[O]NNC(=O)C12ON=C1n1oc(=O)n1O2,155.65785604715347,"{'max_spin': '0.16912606', 'spin_buried_vol': '37.83429', 'ionization_energy': '1.2606382369995117', 'electron_affinity': '0.12741631269454956', 'bde': '71.93723', 'bde_diff': '8.456963'}"
+NN=C(C[N]O)c1cc1=O,63.34808024338314,"{'max_spin': '0.7560386', 'spin_buried_vol': '34.951977', 'ionization_energy': '1.2149039506912231', 'electron_affinity': '-0.652881383895874', 'bde': '81.921364', 'bde_diff': '-9.98764'}"
+[CH2]ONCOc1noc#cn2c(=O)on(o1)on2N=O,124.5666326646294,"{'max_spin': '0.4474334', 'spin_buried_vol': '27.149893', 'ionization_energy': '1.0080939531326294', 'electron_affinity': '-0.05993121117353439', 'bde': '96.0727', 'bde_diff': '-14.80011'}"
+[CH]=C1NON=C(N)O1,86.27397717748369,"{'max_spin': '0.8473201', 'spin_buried_vol': '27.94108', 'ionization_energy': '1.3101435899734497', 'electron_affinity': '-0.04211326688528061', 'bde': '115.09861', 'bde_diff': '-44.904175'}"
+C=N[C]1NN(N)C(=N)C1(C)O,57.047709941864035,"{'max_spin': '0.44614625', 'spin_buried_vol': '28.13655', 'ionization_energy': '-0.7643594741821289', 'electron_affinity': '-1.1314377784729004', 'bde': '83.00841', 'bde_diff': '-7.0335617'}"
+C#CN(N)N(C#CC(C=CO)=NN[NH])ON,83.35156357288363,"{'max_spin': '0.5886182', 'spin_buried_vol': '22.301374', 'ionization_energy': '0.24177232384681702', 'electron_affinity': '-1.2342311143875122', 'bde': '79.20504', 'bde_diff': '-4.9608994'}"
+CC1=NOC23N=NN([O])N(N=O)C2(OON1C=O)C3=O,121.90624403953552,"{'max_spin': '0.29327977', 'spin_buried_vol': '36.570232', 'ionization_energy': '2.204225778579712', 'electron_affinity': '0.8919906616210938', 'bde': '76.098946', 'bde_diff': '15.865097'}"
+[C]#CN=C=N,44.73852205276489,"{'max_spin': '0.52888656', 'spin_buried_vol': '21.18285', 'ionization_energy': '3.3115456104278564', 'electron_affinity': '1.262156367301941', 'bde': '127.87042', 'bde_diff': '-44.725037'}"
+N#CN=C([O])C#N,62.79267656803131,"{'max_spin': '0.4472968', 'spin_buried_vol': '35.157516', 'ionization_energy': '4.137625217437744', 'electron_affinity': '2.320897102355957', 'bde': '101.66377', 'bde_diff': '30.0'}"
+N#CC#C[N]OO,104.57504309926716,"{'max_spin': '0.37343234', 'spin_buried_vol': '31.232721', 'ionization_energy': '2.3480441570281982', 'electron_affinity': '0.7318440079689026', 'bde': '77.85723', 'bde_diff': '9.720718'}"
+[CH2]OC1=CN1,55.57578897476196,"{'max_spin': '0.9014337', 'spin_buried_vol': '25.647474', 'ionization_energy': '0.0001634696964174509', 'electron_affinity': '-1.1364957094192505', 'bde': '98.74115', 'bde_diff': '-40.506966'}"
+N=NC(=C=O)O[CH]N,47.01188778877258,"{'max_spin': '0.7775463', 'spin_buried_vol': '35.889202', 'ionization_energy': '-0.7099588513374329', 'electron_affinity': '-1.0403701066970825', 'bde': '90.53796', 'bde_diff': '-24.300987'}"
+N1=NN2N[C]12,54.35814853225435,"{'max_spin': '0.6924596', 'spin_buried_vol': '27.536497', 'ionization_energy': '1.4370808601379395', 'electron_affinity': '0.44693097472190857', 'bde': '98.98774', 'bde_diff': '-15.22982'}"
+[C]#COC(N)C(=O)O,70.8592334985733,"{'max_spin': '0.59497994', 'spin_buried_vol': '25.60823', 'ionization_energy': '2.6823642253875732', 'electron_affinity': '1.1489019393920898', 'bde': '122.63978', 'bde_diff': '-42.673294'}"
+CN=C=N[C]=CNN,60.51211361374174,"{'max_spin': '0.75819325', 'spin_buried_vol': '33.703938', 'ionization_energy': '-0.299003928899765', 'electron_affinity': '-0.4793001711368561', 'bde': '104.85282', 'bde_diff': '-34.19895'}"
+N#CC1[CH]C(N)=N1,67.11044260433742,"{'max_spin': '0.5929662', 'spin_buried_vol': '37.667866', 'ionization_energy': '1.6892567873001099', 'electron_affinity': '-0.5318183898925781', 'bde': '97.3431', 'bde_diff': '-12.111542'}"
+[O]OON=C=O,52.371088445186615,"{'max_spin': '0.4334307', 'spin_buried_vol': '24.042624', 'ionization_energy': '3.0134663581848145', 'electron_affinity': '0.5096115469932556', 'bde': '84.85449', 'bde_diff': '30.0'}"
+C=CC1(C#C[O])C#C1,150.94105952978134,"{'max_spin': '0.32292274', 'spin_buried_vol': '42.087196', 'ionization_energy': '0.8317803144454956', 'electron_affinity': '-0.007572993636131287', 'bde': '69.63022', 'bde_diff': '36.700783'}"
+[NH]C(=N)N=C=COCO,71.64153684037072,"{'max_spin': '0.50203085', 'spin_buried_vol': '29.097858', 'ionization_energy': '1.5166832208633423', 'electron_affinity': '0.4686611592769623', 'bde': '101.49385', 'bde_diff': '-12.389389'}"
+NC=C1[N]OC=NO1,125.7848196199962,"{'max_spin': '0.35868642', 'spin_buried_vol': '33.936943', 'ionization_energy': '0.4746338427066803', 'electron_affinity': '-0.9807420372962952', 'bde': '67.153595', 'bde_diff': '9.366737'}"
+[NH]ON1OC1=C=C1N=N1,58.083347865513396,"{'max_spin': '0.7531987', 'spin_buried_vol': '24.865843', 'ionization_energy': '1.707025170326233', 'electron_affinity': '-0.4218105673789978', 'bde': '85.60449', 'bde_diff': '0.0'}"
+N=NC(=O)C1=C=NN=N[N]1,97.98209339380264,"{'max_spin': '0.36244103', 'spin_buried_vol': '41.104145', 'ionization_energy': '2.292764902114868', 'electron_affinity': '0.9369048476219177', 'bde': '87.7465', 'bde_diff': '-21.721458'}"
+OC#CC1=[C]N=C1C1=C=N1,86.97353434562683,"{'max_spin': '0.4445789', 'spin_buried_vol': '29.591887', 'ionization_energy': '1.1173536777496338', 'electron_affinity': '0.23961412906646729', 'bde': '111.02543', 'bde_diff': '-45.013863'}"
+N#CC1(N[O])N=NON1N=O,104.80690431594849,"{'max_spin': '0.50206447', 'spin_buried_vol': '29.910128', 'ionization_energy': '2.524176597595215', 'electron_affinity': '0.023395873606204987', 'bde': '73.84245', 'bde_diff': '10.781738'}"
+CC(O)C1(N)N=C1C[O],51.5402483514377,"{'max_spin': '0.82126343', 'spin_buried_vol': '34.99569', 'ionization_energy': '1.342042326927185', 'electron_affinity': '0.3877035081386566', 'bde': '106.08971', 'bde_diff': '-26.62085'}"
+N[N]NC(OO)C12OC1O2,105.22934913635254,"{'max_spin': '0.6173773', 'spin_buried_vol': '36.098213', 'ionization_energy': '-0.15725839138031006', 'electron_affinity': '-1.52498459815979', 'bde': '70.154976', 'bde_diff': '7.344963'}"
+CCN[NH],60.91376174560616,"{'max_spin': '0.65197587', 'spin_buried_vol': '23.479383', 'ionization_energy': '-0.08500631898641586', 'electron_affinity': '-1.8355028629302979', 'bde': '79.88173', 'bde_diff': '-1.9888306'}"
+N=[C]ON=NC=O,58.52145433425903,"{'max_spin': '0.8811281', 'spin_buried_vol': '27.577858', 'ionization_energy': '0.14558836817741394', 'electron_affinity': '0.0441313162446022', 'bde': '108.62484', 'bde_diff': '-16.109818'}"
+[O]C(=O)C=C=O,36.09932792186737,"{'max_spin': '0.81819445', 'spin_buried_vol': '27.00905', 'ionization_energy': '2.596480131149292', 'electron_affinity': '2.0936787128448486', 'bde': '113.37258', 'bde_diff': '-6.703598'}"
+NOO[C]1N=C(N=O)O1,77.08873069286346,"{'max_spin': '0.68716055', 'spin_buried_vol': '36.44676', 'ionization_energy': '0.32968220114707947', 'electron_affinity': '-0.018285512924194336', 'bde': '100.424194', 'bde_diff': '-16.244095'}"
+C1#CC23OC(=C(O1)C21[N]N1)O3,87.90478643349238,"{'max_spin': '0.5866668', 'spin_buried_vol': '33.824203', 'ionization_energy': '1.5671775341033936', 'electron_affinity': '-0.17095917463302612', 'bde': '86.08159', 'bde_diff': '0.0'}"
+[CH2]COC(C)=C(CO)N=O,80.96421551704407,"{'max_spin': '0.90423334', 'spin_buried_vol': '26.175882', 'ionization_energy': '0.8700421452522278', 'electron_affinity': '-0.6348018646240234', 'bde': '101.6294', 'bde_diff': '-19.014153'}"
+N#CC=C(O)CO[NH],33.84185516834259,"{'max_spin': '0.8142051', 'spin_buried_vol': '24.55211', 'ionization_energy': '1.725070595741272', 'electron_affinity': '-1.0836050510406494', 'bde': '83.651855', 'bde_diff': '-1.7277603'}"
+C[C]1OON2C(=O)N=C1C2C#N,99.01716211863928,"{'max_spin': '0.309072', 'spin_buried_vol': '49.33276', 'ionization_energy': '1.5080666542053223', 'electron_affinity': '0.4976353943347931', 'bde': '82.9279', 'bde_diff': '-7.4996414'}"
+CC1([NH])N(N2C=C2)C1(C)C=N,67.95436816449676,"{'max_spin': '0.585135', 'spin_buried_vol': '39.617027', 'ionization_energy': '0.019013796001672745', 'electron_affinity': '-0.9351977109909058', 'bde': '97.27143', 'bde_diff': '-7.161949'}"
+[O]ON1OC1=O,44.85312759876251,"{'max_spin': '0.6353912', 'spin_buried_vol': '26.622686', 'ionization_energy': '3.1545944213867188', 'electron_affinity': '0.8128229975700378', 'bde': '87.476', 'bde_diff': '30.0'}"
+C#CNN[O],150.43702587911062,"{'max_spin': '0.5135322', 'spin_buried_vol': '27.526678', 'ionization_energy': '0.9763684868812561', 'electron_affinity': '-0.3965217173099518', 'bde': '72.299446', 'bde_diff': '1.657341'}"
+[CH2]C(=N)N,44.9071604013443,"{'max_spin': '0.66737', 'spin_buried_vol': '28.275661', 'ionization_energy': '1.9354957342147827', 'electron_affinity': '-0.6505399346351624', 'bde': '95.87915', 'bde_diff': '-0.44065094'}"
+[NH]C1(N(C=O)C(=O)N(N=O)ON)C#CO1,147.00659132003784,"{'max_spin': '0.40036225', 'spin_buried_vol': '42.024704', 'ionization_energy': '0.941010057926178', 'electron_affinity': '-0.17602452635765076', 'bde': '103.8786', 'bde_diff': '-14.660507'}"
+[CH]1C=C2CN1N1C3ON=C3N21,88.58412164449693,"{'max_spin': '0.39212826', 'spin_buried_vol': '38.71808', 'ionization_energy': '-0.9710519313812256', 'electron_affinity': '-1.4656062126159668', 'bde': '78.14068', 'bde_diff': '0.0'}"
+[O]NC1=C(O)OC1,139.91728681325912,"{'max_spin': '0.3532417', 'spin_buried_vol': '32.579372', 'ionization_energy': '0.7924757599830627', 'electron_affinity': '-0.6227273344993591', 'bde': '68.4524', 'bde_diff': '-1.5855408'}"
+O=C=N[N]O,65.75964535985676,"{'max_spin': '0.7230119', 'spin_buried_vol': '25.12597', 'ionization_energy': '1.5399616956710815', 'electron_affinity': '-0.5003549456596375', 'bde': '79.51405', 'bde_diff': '-5.966057'}"
+CN=[N],55.60849595069885,"{'max_spin': '0.7912549', 'spin_buried_vol': '20.17124', 'ionization_energy': '-0.016382481902837753', 'electron_affinity': '-1.9790072441101074', 'bde': '65.01041', 'bde_diff': '21.887535'}"
+[O]N1C=C1,146.18815970420837,"{'max_spin': '0.5104915', 'spin_buried_vol': '25.062582', 'ionization_energy': '0.8754064440727234', 'electron_affinity': '-0.26409459114074707', 'bde': '77.55996', 'bde_diff': '16.715118'}"
+OC1C#CN2[N]ONC2(O)C=N1,154.7661609990256,"{'max_spin': '0.63986105', 'spin_buried_vol': '37.495064', 'ionization_energy': '0.9231370687484741', 'electron_affinity': '-0.18666166067123413', 'bde': '70.34179', 'bde_diff': '2.6459045'}"
+C=C1O[N]NN=NN1C(=O)O,140.1132049560547,"{'max_spin': '0.3329382', 'spin_buried_vol': '31.760115', 'ionization_energy': '0.9582695364952087', 'electron_affinity': '-0.6228877305984497', 'bde': '70.08505', 'bde_diff': '7.0433807'}"
+C=CN([O])OO,151.5312185372625,"{'max_spin': '0.36599436', 'spin_buried_vol': '33.713314', 'ionization_energy': '1.2129021883010864', 'electron_affinity': '-0.2544856071472168', 'bde': '70.2054', 'bde_diff': '17.684052'}"
+N=NN(O)C(=O)OC(=O)[C]=O,131.71017199754715,"{'max_spin': '0.4776183', 'spin_buried_vol': '30.591087', 'ionization_energy': '1.0663769245147705', 'electron_affinity': '-0.2156599462032318', 'bde': '91.00518', 'bde_diff': '-12.135788'}"
+N[C](N)N,40.639426469802856,"{'max_spin': '0.8125509', 'spin_buried_vol': '31.266972', 'ionization_energy': '-2.7755870819091797', 'electron_affinity': '-2.132171630859375', 'bde': '90.076004', 'bde_diff': '11.619598'}"
+[O]C1(C(=O)ON=O)OC1=O,81.19786703586578,"{'max_spin': '0.5203573', 'spin_buried_vol': '32.215733', 'ionization_energy': '3.1927144527435303', 'electron_affinity': '1.6955454349517822', 'bde': '100.19097', 'bde_diff': '30.0'}"
+[N]=C=CN=NN(C(=C=O)ON=O)n1oo1,162.83498790434427,"{'max_spin': '0.37669355', 'spin_buried_vol': '43.956802', 'ionization_energy': '0.7015520334243774', 'electron_affinity': '-0.4637250006198883', 'bde': '62.35367', 'bde_diff': '28.422173'}"
+N#CC(N=O)=C1ON2N1N(NN)C([NH])(C#N)N2O,63.899813294410706,"{'max_spin': '0.6894668', 'spin_buried_vol': '38.094826', 'ionization_energy': '1.7944986820220947', 'electron_affinity': '0.8152343034744263', 'bde': '107.42378', 'bde_diff': '-34.08461'}"
+[CH2]OON1C(=C=O)ON1C#CC(C)(NC)OO,61.53683376312256,"{'max_spin': '0.82151556', 'spin_buried_vol': '27.612612', 'ionization_energy': '0.33676236867904663', 'electron_affinity': '-1.0269191265106201', 'bde': '98.76042', 'bde_diff': '-13.687302'}"
+[N]=C1N=C=C=N1,83.58421736955643,"{'max_spin': '0.4280325', 'spin_buried_vol': '29.985842', 'ionization_energy': '2.0643460750579834', 'electron_affinity': '0.05121386796236038', 'bde': '98.20687', 'bde_diff': '30.0'}"
+C=C=N[O],58.23130103519986,"{'max_spin': '0.4479463', 'spin_buried_vol': '18.809542', 'ionization_energy': '2.0235564708709717', 'electron_affinity': '0.22571006417274475', 'bde': '83.31806', 'bde_diff': '9.014008'}"
+[CH2]C=C1NOC1=NN,75.76050489076547,"{'max_spin': '0.3099449', 'spin_buried_vol': '27.282028', 'ionization_energy': '-0.07979800552129745', 'electron_affinity': '-1.0413566827774048', 'bde': '81.841484', 'bde_diff': '-11.002296'}"
+C=C=C[NH],71.06455972364971,"{'max_spin': '0.5072864', 'spin_buried_vol': '30.026762', 'ionization_energy': '1.430065393447876', 'electron_affinity': '-0.4635802209377289', 'bde': '88.97043', 'bde_diff': '-4.961899'}"
+CC[C](N=O)C1=NC1,117.47410538366861,"{'max_spin': '0.3539881', 'spin_buried_vol': '36.478123', 'ionization_energy': '1.6216723918914795', 'electron_affinity': '0.20756545662879944', 'bde': '59.86826', 'bde_diff': '36.833195'}"
+C=[C]CNOC1=C=N1,74.04798945358822,"{'max_spin': '0.3897526', 'spin_buried_vol': '34.850037', 'ionization_energy': '0.1693888008594513', 'electron_affinity': '-0.795009970664978', 'bde': '107.30871', 'bde_diff': '-26.660622'}"
+CCC#C[O],101.1472178356988,"{'max_spin': '0.60079443', 'spin_buried_vol': '34.87749', 'ionization_energy': '2.0137972831726074', 'electron_affinity': '0.3960188031196594', 'bde': '69.477684', 'bde_diff': '17.833908'}"
+COCN(OC#N)N(C(=O)C#N)N(C)[NH],125.65173852443696,"{'max_spin': '0.6986308', 'spin_buried_vol': '41.361664', 'ionization_energy': '0.8421728610992432', 'electron_affinity': '-0.5490444302558899', 'bde': '80.13963', 'bde_diff': '0.0'}"
+CC12N[N]C3=C(C#N)C1(O)ON32,178.218495454107,"{'max_spin': '0.2622572', 'spin_buried_vol': '54.466908', 'ionization_energy': '0.7817896604537964', 'electron_affinity': '-0.21227851510047913', 'bde': '70.853485', 'bde_diff': '7.6776276'}"
+[O]NN=CC1=NO1,129.18206924200058,"{'max_spin': '0.33835652', 'spin_buried_vol': '21.099895', 'ionization_energy': '1.4283499717712402', 'electron_affinity': '-0.0050263553857803345', 'bde': '70.6405', 'bde_diff': '10.471878'}"
+[O]NN=NN1C23C=NC24C2(OC2=O)C14OO3,129.97053779023034,"{'max_spin': '0.21259764', 'spin_buried_vol': '28.383583', 'ionization_energy': '1.3679386377334595', 'electron_affinity': '0.20264285802841187', 'bde': '71.19045', 'bde_diff': '7.2098923'}"
+C#CC[N]OCO,58.15987432003023,"{'max_spin': '0.7787097', 'spin_buried_vol': '37.199062', 'ionization_energy': '1.3329728841781616', 'electron_affinity': '-1.082503080368042', 'bde': '80.69432', 'bde_diff': '1.662674'}"
+[CH2]CC1=C=N1,82.56623297078268,"{'max_spin': '0.47663563', 'spin_buried_vol': '27.965929', 'ionization_energy': '0.4192138612270355', 'electron_affinity': '-1.1679672002792358', 'bde': '100.81208', 'bde_diff': '-18.981216'}"
+C#CON1N=C1[N]N,139.36472480637684,"{'max_spin': '0.59412766', 'spin_buried_vol': '29.476908', 'ionization_energy': '1.180454134941101', 'electron_affinity': '-0.1828344762325287', 'bde': '74.612335', 'bde_diff': '9.317352'}"
+O=NC1=C=NN2[N]C(=O)C23OC#CN2ON(OON12)O3,71.01749346085957,"{'max_spin': '0.43763557', 'spin_buried_vol': '42.130245', 'ionization_energy': '1.9845061302185059', 'electron_affinity': '1.093995213508606', 'bde': '85.32975', 'bde_diff': '30.0'}"
+[CH2]CC#CO,56.853230118751526,"{'max_spin': '0.89954203', 'spin_buried_vol': '26.830332', 'ionization_energy': '0.8321598768234253', 'electron_affinity': '-1.4524341821670532', 'bde': '101.45116', 'bde_diff': '-31.973473'}"
+CC=C=N[N]C#N,65.25266262463161,"{'max_spin': '0.3368314', 'spin_buried_vol': '29.75138', 'ionization_energy': '1.4807828664779663', 'electron_affinity': '0.5755829215049744', 'bde': '84.46796', 'bde_diff': '2.185936'}"
+NNC1=CC1(N)[O],62.542557537555695,"{'max_spin': '0.40866598', 'spin_buried_vol': '32.975857', 'ionization_energy': '-0.14119860529899597', 'electron_affinity': '-0.8298582434654236', 'bde': '93.58235', 'bde_diff': '-23.17231'}"
+O[CH]N=NC#COC1=NN1,140.5496346950531,"{'max_spin': '0.3209182', 'spin_buried_vol': '31.595545', 'ionization_energy': '0.9156948924064636', 'electron_affinity': '-0.6480428576469421', 'bde': '71.25379', 'bde_diff': '-0.34267426'}"
+[CH2]N=C=NN(O)ON(C#CC(=C=O)C#N)On1[nH]o1,90.20006167888641,"{'max_spin': '0.2816263', 'spin_buried_vol': '39.952133', 'ionization_energy': '0.15050025284290314', 'electron_affinity': '-0.4829270541667938', 'bde': '91.10026', 'bde_diff': '-18.971855'}"
+O=C(O)C1[N]O1,70.26152854306359,"{'max_spin': '0.76103836', 'spin_buried_vol': '27.68853', 'ionization_energy': '2.6344082355499268', 'electron_affinity': '-0.44566094875335693', 'bde': '80.05257', 'bde_diff': '20.883286'}"
+C[C]=CC#COOn1oc(=O)c(=O)o1,86.56092509201594,"{'max_spin': '0.7517125', 'spin_buried_vol': '32.925106', 'ionization_energy': '1.07429039478302', 'electron_affinity': '-0.6038213968276978', 'bde': '107.43467', 'bde_diff': '-25.306473'}"
+CON(O)C(=C=O)[C](N=O)N(N)O,108.96743217536381,"{'max_spin': '0.40326375', 'spin_buried_vol': '30.142067', 'ionization_energy': '0.6072264909744263', 'electron_affinity': '0.45640745759010315', 'bde': '67.33228', 'bde_diff': '4.676773'}"
+NC=C=C([O])c1c2on1-2,100.86797920295169,"{'max_spin': '0.5086041', 'spin_buried_vol': '35.855633', 'ionization_energy': '1.2005847692489624', 'electron_affinity': '0.18626809120178223', 'bde': '85.25399', 'bde_diff': '-3.9671173'}"
+N#CC(=O)C1=NC2=C=C1[N]O2,99.4382050037384,"{'max_spin': '0.7999319', 'spin_buried_vol': '39.4348', 'ionization_energy': '2.6360201835632324', 'electron_affinity': '1.132876992225647', 'bde': '63.61817', 'bde_diff': '30.0'}"
+[CH2]C1(O)N=C1N=N,136.66539442539215,"{'max_spin': '0.4546749', 'spin_buried_vol': '34.39914', 'ionization_energy': '1.0756474733352661', 'electron_affinity': '-0.3444470167160034', 'bde': '97.701645', 'bde_diff': '-27.796844'}"
+NN1[CH]C2C(C#CO)C21,46.75033473968506,"{'max_spin': '0.829432', 'spin_buried_vol': '38.221935', 'ionization_energy': '-0.9653286933898926', 'electron_affinity': '-1.2882496118545532', 'bde': '94.6121', 'bde_diff': '-25.260902'}"
+N#CC1=C=NC1C[O],69.17451750380653,"{'max_spin': '0.49405214', 'spin_buried_vol': '26.199574', 'ionization_energy': '1.738523244857788', 'electron_affinity': '0.6901994347572327', 'bde': '105.31747', 'bde_diff': '-24.707375'}"
+[O]c1cc1=O,78.33477091789246,"{'max_spin': '0.40406287', 'spin_buried_vol': '23.537914', 'ionization_energy': '2.507143259048462', 'electron_affinity': '1.167059302330017', 'bde': '92.59955', 'bde_diff': '6.615616'}"
+C#CN1C(O)C(N=O)(C2=C=C2N=O)ON1[O],114.49464106559756,"{'max_spin': '0.29114783', 'spin_buried_vol': '34.08711', 'ionization_energy': '1.8889939785003662', 'electron_affinity': '0.7607941031455994', 'bde': '78.00935', 'bde_diff': '16.999321'}"
+C=C(C#N)N[N]C#N,119.75832463162287,"{'max_spin': '0.2667258', 'spin_buried_vol': '34.970463', 'ionization_energy': '1.8527190685272217', 'electron_affinity': '0.09568644315004349', 'bde': '78.51778', 'bde_diff': '2.922989'}"
+[CH2]C(=O)C=O,71.87536239624023,"{'max_spin': '0.6500025', 'spin_buried_vol': '29.375486', 'ionization_energy': '2.073601245880127', 'electron_affinity': '0.5342749357223511', 'bde': '93.293205', 'bde_diff': '-7.486557'}"
+C=C=C=C(N)[C]=C=C=NC#N,141.6692409515381,"{'max_spin': '0.42457294', 'spin_buried_vol': '37.89789', 'ionization_energy': '0.9678149819374084', 'electron_affinity': '-0.17764312028884888', 'bde': '93.75349', 'bde_diff': '-11.062119'}"
+[CH2]N=NC(=N)C(C)=O,128.17296888998578,"{'max_spin': '0.37748623', 'spin_buried_vol': '24.008606', 'ionization_energy': '0.8399799466133118', 'electron_affinity': '-0.17433485388755798', 'bde': '80.932014', 'bde_diff': '0.0'}"
+N=N[N]C1(N)OC1=C1C=C1,102.39491337537766,"{'max_spin': '0.3329276', 'spin_buried_vol': '44.041294', 'ionization_energy': '0.16618084907531738', 'electron_affinity': '-0.34619346261024475', 'bde': '94.242325', 'bde_diff': '-20.171486'}"
+N#CNN=N[O],76.85983973741534,"{'max_spin': '0.48524484', 'spin_buried_vol': '24.587324', 'ionization_energy': '2.043041944503784', 'electron_affinity': '0.7207984328269958', 'bde': '82.924065', 'bde_diff': '4.297966'}"
+[CH2]ON=c1c2c1O2,71.78954718794141,"{'max_spin': '0.8346558', 'spin_buried_vol': '23.218817', 'ionization_energy': '0.5261662006378174', 'electron_affinity': '-1.0479146242141724', 'bde': '96.900215', 'bde_diff': '0.0'}"
+[O]N=C=C1C#CN=N1,69.1063197680882,"{'max_spin': '0.29744595', 'spin_buried_vol': '19.10753', 'ionization_energy': '2.2359282970428467', 'electron_affinity': '0.5580584406852722', 'bde': '85.17637', 'bde_diff': '30.0'}"
+Cc1nc#cooon(ON=[N])o1,144.83723616600037,"{'max_spin': '0.5455123', 'spin_buried_vol': '22.112852', 'ionization_energy': '0.9822476506233215', 'electron_affinity': '-0.24217316508293152', 'bde': '74.14401', 'bde_diff': '19.321388'}"
+O=C(C=C[C]=C1CO1)C=NO,136.8524546580655,"{'max_spin': '0.36963022', 'spin_buried_vol': '40.68755', 'ionization_energy': '1.130282998085022', 'electron_affinity': '0.06330011785030365', 'bde': '109.56051', 'bde_diff': '-30.096085'}"
+COC(O)=C[C]=N,40.99144661426544,"{'max_spin': '0.8235683', 'spin_buried_vol': '32.16986', 'ionization_energy': '-1.0869311094284058', 'electron_affinity': '-1.2431944608688354', 'bde': '92.68989', 'bde_diff': '-25.343903'}"
+N#CNC#C[O],113.85150116682053,"{'max_spin': '0.35640088', 'spin_buried_vol': '31.671545', 'ionization_energy': '1.9961968660354614', 'electron_affinity': '0.5476099848747253', 'bde': '68.54986', 'bde_diff': '7.2473373'}"
+N=NN=C([O])N=C(C(=NN=O)C1=NC(=O)O1)N1NNO1,76.34533452987671,"{'max_spin': '0.40963674', 'spin_buried_vol': '21.827171', 'ionization_energy': '1.0427643060684204', 'electron_affinity': '0.6593059301376343', 'bde': '86.15426', 'bde_diff': '-15.957787'}"
+CNC(C)([O])OC,80.48394007342202,"{'max_spin': '0.6402436', 'spin_buried_vol': '40.157547', 'ionization_energy': '2.0989134311676025', 'electron_affinity': '1.0070867538452148', 'bde': '107.84639', 'bde_diff': '-15.571632'}"
+N#CC1=C2CN(C(=NO)ONC([NH])=N)C(=CN2N)N1O,86.63534981012344,"{'max_spin': '0.30705687', 'spin_buried_vol': '26.988194', 'ionization_energy': '0.08724651485681534', 'electron_affinity': '-0.36153462529182434', 'bde': '103.46787', 'bde_diff': '-35.027542'}"
+O=CC[C]1CN1,44.00281620025635,"{'max_spin': '0.9036784', 'spin_buried_vol': '39.186737', 'ionization_energy': '-0.5049316883087158', 'electron_affinity': '-1.1096229553222656', 'bde': '102.68188', 'bde_diff': '-15.936264'}"
+CC12C(=O)C3=C(N1C[C]=O)C14OC1=C3N42,102.45050203800201,"{'max_spin': '0.5436854', 'spin_buried_vol': '38.187096', 'ionization_energy': '0.5368449687957764', 'electron_affinity': '-0.27494242787361145', 'bde': '89.352165', 'bde_diff': '-13.042664'}"
+NC([N]NO)N=C=O,72.78587543964389,"{'max_spin': '0.70236456', 'spin_buried_vol': '39.92064', 'ionization_energy': '0.33653372526168823', 'electron_affinity': '-0.5060027241706848', 'bde': '81.69957', 'bde_diff': '-11.109932'}"
+C[CH]N=O,119.6267671585083,"{'max_spin': '0.5215192', 'spin_buried_vol': '20.702726', 'ionization_energy': '1.5561274290084839', 'electron_affinity': '0.0722884088754654', 'bde': '65.75181', 'bde_diff': '0.0'}"
+[NH]NC#CN,61.56767310414997,"{'max_spin': '0.6355802', 'spin_buried_vol': '21.58382', 'ionization_energy': '0.34197771549224854', 'electron_affinity': '-1.3205715417861938', 'bde': '81.93326', 'bde_diff': '-13.343361'}"
+CC1O[C]1C#CO,59.74857544898987,"{'max_spin': '0.55032146', 'spin_buried_vol': '37.26465', 'ionization_energy': '0.10786271095275879', 'electron_affinity': '-0.6805388331413269', 'bde': '95.18165', 'bde_diff': '-25.69941'}"
+N#CON1OC1=C1[N]C1O,101.74747111116139,"{'max_spin': '0.5581959', 'spin_buried_vol': '32.10485', 'ionization_energy': '1.3752678632736206', 'electron_affinity': '0.19128239154815674', 'bde': '80.901764', 'bde_diff': '6.339325'}"
+N=NC([O])=C(O)OC=C=NO,172.97901064157486,"{'max_spin': '0.36882386', 'spin_buried_vol': '44.296455', 'ionization_energy': '1.1101783514022827', 'electron_affinity': '-0.1795206069946289', 'bde': '71.10284', 'bde_diff': '-10.497704'}"
+[N]=C1N=C(N(C#CC(=O)c2nc2=O)N=O)O1,103.37105202674866,"{'max_spin': '0.21737373', 'spin_buried_vol': '39.23974', 'ionization_energy': '2.2406387329101562', 'electron_affinity': '0.8067582845687866', 'bde': '102.73171', 'bde_diff': '30.0'}"
+N=N[N]C=O,79.28790557384491,"{'max_spin': '0.45655733', 'spin_buried_vol': '27.115772', 'ionization_energy': '0.985299825668335', 'electron_affinity': '1.129635214805603', 'bde': '99.83789', 'bde_diff': '-24.242798'}"
+CON1[C]2C(=C=O)N=C21,79.5236691236496,"{'max_spin': '0.68484026', 'spin_buried_vol': '38.765682', 'ionization_energy': '0.6639871001243591', 'electron_affinity': '0.4545432925224304', 'bde': '102.883934', 'bde_diff': '-5.763405'}"
+Nn1c2[c]n(c1=NO)C2=O,83.85586082935333,"{'max_spin': '0.6813716', 'spin_buried_vol': '42.924442', 'ionization_energy': '0.8152409195899963', 'electron_affinity': '0.37762948870658875', 'bde': '113.3681', 'bde_diff': '-34.055'}"
+C=C1[C]=C1,60.88792610168457,"{'max_spin': '0.553294', 'spin_buried_vol': '27.493732', 'ionization_energy': '1.5119549036026', 'electron_affinity': '0.52540522813797', 'bde': '109.36304', 'bde_diff': '0.0'}"
+NN1CC2C3[CH]C(=NN32)OC#COC#CNO1,143.58995480835438,"{'max_spin': '0.2842806', 'spin_buried_vol': '39.460865', 'ionization_energy': '0.9951687455177307', 'electron_affinity': '-0.05936703830957413', 'bde': '85.887535', 'bde_diff': '-8.684105'}"
+O[C]1CNN1,46.43797206878662,"{'max_spin': '0.755898', 'spin_buried_vol': '34.232872', 'ionization_energy': '-1.4929652214050293', 'electron_affinity': '-1.653883695602417', 'bde': '96.942696', 'bde_diff': '-19.125656'}"
+[NH]C1N=C2N=C(O2)N2OC12,63.33150887489319,"{'max_spin': '0.8541106', 'spin_buried_vol': '31.037039', 'ionization_energy': '2.62827730178833', 'electron_affinity': '-0.11172942072153091', 'bde': '101.93411', 'bde_diff': '-23.440308'}"
+N#C[C]=C=O,56.50583904981613,"{'max_spin': '0.4576787', 'spin_buried_vol': '29.389774', 'ionization_energy': '3.2856483459472656', 'electron_affinity': '0.9646784067153931', 'bde': '100.75384', 'bde_diff': '30.0'}"
+[CH2]OC(=C)O,57.57467079162598,"{'max_spin': '0.8866501', 'spin_buried_vol': '26.907175', 'ionization_energy': '0.16719551384449005', 'electron_affinity': '-1.2673569917678833', 'bde': '100.82543', 'bde_diff': '-29.116226'}"
+NC=C=[C]ON,56.73141754525049,"{'max_spin': '0.43453178', 'spin_buried_vol': '28.36943', 'ionization_energy': '-0.15058287978172302', 'electron_affinity': '-0.615839958190918', 'bde': '86.21627', 'bde_diff': '-4.9757767'}"
+NCN(N)N[N]OC1=C=N1,103.54251547370637,"{'max_spin': '0.31339732', 'spin_buried_vol': '26.298464', 'ionization_energy': '0.13853639364242554', 'electron_affinity': '-0.9119935035705566', 'bde': '72.85731', 'bde_diff': '-2.7126694'}"
+[CH]=CNC(=O)C1=C=N1,100.29243271691458,"{'max_spin': '0.53776276', 'spin_buried_vol': '24.519876', 'ionization_energy': '1.291833519935608', 'electron_affinity': '-0.125958651304245', 'bde': '111.40496', 'bde_diff': '-14.511528'}"
+N=C[C]=O,68.8439125078065,"{'max_spin': '0.6699354', 'spin_buried_vol': '26.342043', 'ionization_energy': '0.3926539719104767', 'electron_affinity': '-0.788210391998291', 'bde': '89.80305', 'bde_diff': '-1.4915161'}"
+[CH2]C=CC#N,83.20092982053757,"{'max_spin': '0.37033573', 'spin_buried_vol': '26.717716', 'ionization_energy': '1.6336021423339844', 'electron_affinity': '-0.3542012870311737', 'bde': '84.837685', 'bde_diff': '0.0'}"
+O=[C]N=O,59.91006618738173,"{'max_spin': '0.45588467', 'spin_buried_vol': '20.845991', 'ionization_energy': '1.205989122390747', 'electron_affinity': '0.3586859405040741', 'bde': '87.336174', 'bde_diff': '30.0'}"
+O=[C]C#CN=O,136.085336714983,"{'max_spin': '0.3692945', 'spin_buried_vol': '24.787336', 'ionization_energy': '1.1183151006698608', 'electron_affinity': '0.1095324233174324', 'bde': '77.23285', 'bde_diff': '30.0'}"
+[CH2]OC#N,32.64190585272652,"{'max_spin': '0.94816446', 'spin_buried_vol': '23.882702', 'ionization_energy': '1.2591040134429932', 'electron_affinity': '-0.7335587739944458', 'bde': '100.025505', 'bde_diff': '0.0'}"
+C#C[CH]C1(ON=O)OO1,87.20029056072235,"{'max_spin': '0.58318764', 'spin_buried_vol': '41.359673', 'ionization_energy': '1.8304938077926636', 'electron_affinity': '-0.1993497908115387', 'bde': '88.01378', 'bde_diff': '0.0'}"
+COOC#CC1=C(NO)NOO[N]O1,95.30534238474709,"{'max_spin': '0.5207656', 'spin_buried_vol': '33.509815', 'ionization_energy': '0.26879703998565674', 'electron_affinity': '-0.49688446521759033', 'bde': '74.598724', 'bde_diff': '-4.421524'}"
+N#CON[O],106.16733373701571,"{'max_spin': '0.51096696', 'spin_buried_vol': '26.027845', 'ionization_energy': '1.8447861671447754', 'electron_affinity': '0.08120597153902054', 'bde': '74.96163', 'bde_diff': '6.2027893'}"
+N#CN1N[C](O)C1=N,65.39198672771454,"{'max_spin': '0.45131928', 'spin_buried_vol': '37.95795', 'ionization_energy': '0.10575184971094131', 'electron_affinity': '-0.6622750163078308', 'bde': '87.27717', 'bde_diff': '-1.7372513'}"
+N[C]=C=CO,56.19634127616884,"{'max_spin': '0.49542105', 'spin_buried_vol': '28.810593', 'ionization_energy': '-0.6306651830673218', 'electron_affinity': '-0.6685840487480164', 'bde': '82.75819', 'bde_diff': '0.16140747'}"
+C[N]C,37.225703341620296,"{'max_spin': '0.8566148', 'spin_buried_vol': '27.520971', 'ionization_energy': '1.2930022478103638', 'electron_affinity': '-1.330984354019165', 'bde': '93.02836', 'bde_diff': '-1.7430496'}"
+C=C(N)C#C[N]OC,112.4032850435802,"{'max_spin': '0.3621211', 'spin_buried_vol': '32.729538', 'ionization_energy': '1.443966031074524', 'electron_affinity': '-0.4040551781654358', 'bde': '72.317566', 'bde_diff': '14.817772'}"
+NNC#CN=C=NC([O])=NC1=C(OOON2C#C2)O1,93.81127183777946,"{'max_spin': '0.38839182', 'spin_buried_vol': '34.76754', 'ionization_energy': '0.7047134637832642', 'electron_affinity': '0.28434231877326965', 'bde': '86.466545', 'bde_diff': '-15.604897'}"
+C=NC1=C=C1ON=[N],101.93742649044309,"{'max_spin': '0.5243262', 'spin_buried_vol': '20.468695', 'ionization_energy': '0.4550603926181793', 'electron_affinity': '-0.8043383359909058', 'bde': '73.59097', 'bde_diff': '28.973488'}"
+[NH]C(=NN(N)O)ON,92.68917224236897,"{'max_spin': '0.4258753', 'spin_buried_vol': '33.937225', 'ionization_energy': '0.5764073133468628', 'electron_affinity': '0.22931399941444397', 'bde': '84.33985', 'bde_diff': '-11.922134'}"
+NC(O)=C1C=NC1=C([O])N=O,124.18530244486672,"{'max_spin': '0.3174707', 'spin_buried_vol': '35.321613', 'ionization_energy': '0.427547425031662', 'electron_affinity': '-0.08441894501447678', 'bde': '72.31455', 'bde_diff': '-12.677395'}"
+[NH]ON1NN(N=N)NC(=O)C1=C(O)C(N)=C=C=C=O,68.50037688868385,"{'max_spin': '0.7206466', 'spin_buried_vol': '27.044184', 'ionization_energy': '1.0866252183914185', 'electron_affinity': '-0.7035233378410339', 'bde': '86.68798', 'bde_diff': '-13.002708'}"
+CC(C=C(N=N)N[CH]O)CN,59.483403384685516,"{'max_spin': '0.482927', 'spin_buried_vol': '33.629753', 'ionization_energy': '-0.6924886703491211', 'electron_affinity': '-1.4477845430374146', 'bde': '93.51949', 'bde_diff': '-24.939491'}"
+[N]=C=C1N=C(N=CC#N)N1N=O,131.57574486732483,"{'max_spin': '0.58098304', 'spin_buried_vol': '35.624897', 'ionization_energy': '1.5829800367355347', 'electron_affinity': '0.0707547590136528', 'bde': '68.80821', 'bde_diff': '30.168877'}"
+N=CC=[C]O,63.28417384624481,"{'max_spin': '0.83062893', 'spin_buried_vol': '29.81562', 'ionization_energy': '0.3370845317840576', 'electron_affinity': '-0.14654028415679932', 'bde': '108.13385', 'bde_diff': '-24.89315'}"
+CC(CO)=NN[O],153.1173731429236,"{'max_spin': '0.36393818', 'spin_buried_vol': '31.834988', 'ionization_energy': '0.9970228672027588', 'electron_affinity': '-0.48152658343315125', 'bde': '71.06521', 'bde_diff': '7.18631'}"
+[N]=C=NN1N2ON=NN(N=O)N1C(C#N)=NC2=O,91.6577356031963,"{'max_spin': '0.17465371', 'spin_buried_vol': '21.892733', 'ionization_energy': '1.8717880249023438', 'electron_affinity': '0.8462491035461426', 'bde': '79.79697', 'bde_diff': '30.0'}"
+[CH2]N(N=NC1=NC12N=N2)NOOC,82.93966168165207,"{'max_spin': '0.39232436', 'spin_buried_vol': '27.55588', 'ionization_energy': '0.3353430926799774', 'electron_affinity': '-0.8546382784843445', 'bde': '94.04991', 'bde_diff': '-16.964882'}"
+C=C([NH])N,57.27306548186711,"{'max_spin': '0.63028514', 'spin_buried_vol': '27.969534', 'ionization_energy': '1.774807333946228', 'electron_affinity': '-0.51570063829422', 'bde': '89.18765', 'bde_diff': '0.0'}"
+C=C([NH])ONOCC(=O)O,74.66724240779877,"{'max_spin': '0.63033706', 'spin_buried_vol': '31.184095', 'ionization_energy': '2.1056182384490967', 'electron_affinity': '-0.16276904940605164', 'bde': '87.522316', 'bde_diff': '-9.550583'}"
+[c]1n[nH]o1,95.35903839554106,"{'max_spin': '0.46651927', 'spin_buried_vol': '30.775694', 'ionization_energy': '0.49159228801727295', 'electron_affinity': '-0.49533137679100037', 'bde': '82.743744', 'bde_diff': '3.0024796'}"
+C=[C]OOn1c2c(n1ON(N)O)N=NC21OO1,83.42688596248627,"{'max_spin': '0.4717782', 'spin_buried_vol': '32.015797', 'ionization_energy': '0.7865918278694153', 'electron_affinity': '0.5011021494865417', 'bde': '110.83736', 'bde_diff': '-36.61933'}"
+[CH2]C(O)(O)C#N,45.228987676756724,"{'max_spin': '0.9325949', 'spin_buried_vol': '34.2177', 'ionization_energy': '1.674195647239685', 'electron_affinity': '-0.5453503727912903', 'bde': '102.63735', 'bde_diff': '0.0'}"
+ON(O)C1=[C]C#C1,78.42723711047854,"{'max_spin': '0.6317107', 'spin_buried_vol': '37.510384', 'ionization_energy': '0.49400055408477783', 'electron_affinity': '0.21731159090995789', 'bde': '111.69939', 'bde_diff': '-42.039536'}"
+O[C]=C(O)O,105.22419737918037,"{'max_spin': '0.74490213', 'spin_buried_vol': '31.524343', 'ionization_energy': '0.6836130619049072', 'electron_affinity': '-0.30187323689460754', 'bde': '109.614334', 'bde_diff': '-45.443077'}"
+[CH2]OON=C(C=NON)NNOC,56.03479254245758,"{'max_spin': '0.9172279', 'spin_buried_vol': '26.896189', 'ionization_energy': '0.2507716715335846', 'electron_affinity': '-1.0219272375106812', 'bde': '98.454575', 'bde_diff': '-25.129929'}"
+CC(ON)=C([C]=O)N1ON=NC(O)OC#CON1N=N,69.72224307060242,"{'max_spin': '0.56907403', 'spin_buried_vol': '43.65373', 'ionization_energy': '0.24194645881652832', 'electron_affinity': '-0.6835942268371582', 'bde': '88.812614', 'bde_diff': '-15.266266'}"
+N=CC(O)N=NOC#COC[CH]N,46.3916198015213,"{'max_spin': '0.6995868', 'spin_buried_vol': '31.37096', 'ionization_energy': '-0.8279293179512024', 'electron_affinity': '-1.6726144552230835', 'bde': '89.27981', 'bde_diff': '-21.64009'}"
+CC(=[C]N)C(=O)C#CN,74.45997929573059,"{'max_spin': '0.81869066', 'spin_buried_vol': '40.394512', 'ionization_energy': '-0.24738064408302307', 'electron_affinity': '-0.31551745533943176', 'bde': '105.0558', 'bde_diff': '-18.390236'}"
+[CH2]C1=C(n2oo2)O1,105.93143090179989,"{'max_spin': '0.22946435', 'spin_buried_vol': '42.520367', 'ionization_energy': '0.41850683093070984', 'electron_affinity': '-0.4195868670940399', 'bde': '85.75189', 'bde_diff': '0.0'}"
+C=C(N)C(C=O)NC=[N],31.0150785446167,"{'max_spin': '0.8429227', 'spin_buried_vol': '23.161213', 'ionization_energy': '1.3853896856307983', 'electron_affinity': '-0.771781325340271', 'bde': '99.06915', 'bde_diff': '-25.177132'}"
+[CH2]OC1C=N1,55.64618241786957,"{'max_spin': '0.9113615', 'spin_buried_vol': '26.214258', 'ionization_energy': '0.10601837188005447', 'electron_affinity': '-1.374163031578064', 'bde': '95.917465', 'bde_diff': '0.0'}"
+[N]=C=C=C(O)N(O)C(=N)N,118.23847675323486,"{'max_spin': '0.4978156', 'spin_buried_vol': '43.129257', 'ionization_energy': '1.8082026243209839', 'electron_affinity': '-0.0708908662199974', 'bde': '75.48056', 'bde_diff': '-11.488579'}"
+N#CC1(N(O)O)C2=C(C#C2)n2on([O])oc1c1on2-1,90.43233355454035,"{'max_spin': '0.16711253', 'spin_buried_vol': '43.691437', 'ionization_energy': '1.2690991163253784', 'electron_affinity': '0.5230188369750977', 'bde': '88.94753', 'bde_diff': '-17.746704'}"
+[CH2]C(C)C1OC1=N,64.38581967353821,"{'max_spin': '0.8978752', 'spin_buried_vol': '34.27958', 'ionization_energy': '0.8027766942977905', 'electron_affinity': '-1.3414808511734009', 'bde': '100.746284', 'bde_diff': '-7.974411'}"
+N#COC1=[C]O1,73.53202741486687,"{'max_spin': '0.5143405', 'spin_buried_vol': '26.613611', 'ionization_energy': '2.036285877227783', 'electron_affinity': '0.9562544822692871', 'bde': '82.91716', 'bde_diff': '30.0'}"
+NN(N)[N]C(C#CC=O)=C1CNOC1,133.31118094921112,"{'max_spin': '0.36951166', 'spin_buried_vol': '54.61333', 'ionization_energy': '0.17519959807395935', 'electron_affinity': '-0.19544735550880432', 'bde': '77.42042', 'bde_diff': '-3.52742'}"
+N=NC=C([CH]N)C1=NN=C=C=C=NO1,109.94009657417024,"{'max_spin': '0.28947836', 'spin_buried_vol': '41.31316', 'ionization_energy': '0.2931457459926605', 'electron_affinity': '-0.6657955646514893', 'bde': '68.30865', 'bde_diff': '-5.7349777'}"
+COOON1NC([NH])=C(ON=O)C1=C1CN=NO1,157.41285090787073,"{'max_spin': '0.38005418', 'spin_buried_vol': '51.49579', 'ionization_energy': '0.6026792526245117', 'electron_affinity': '-0.2977869510650635', 'bde': '76.77793', 'bde_diff': '-17.97689'}"
+[O]OCC(=O)N=C=C=O,42.84794092178345,"{'max_spin': '0.6644151', 'spin_buried_vol': '26.068697', 'ionization_energy': '2.4971096515655518', 'electron_affinity': '0.4467122256755829', 'bde': '87.617256', 'bde_diff': '-0.051086426'}"
+CN=NC1=N[N]N=CC1=c1c(=O)c1=C=CN=O,112.4204387664795,"{'max_spin': '0.20275688', 'spin_buried_vol': '32.763027', 'ionization_energy': '1.600244164466858', 'electron_affinity': '0.40659910440444946', 'bde': '79.38793', 'bde_diff': '1.9548492'}"
+C#CN=[C]OC#CN=N,57.85601093939372,"{'max_spin': '0.75971574', 'spin_buried_vol': '34.507042', 'ionization_energy': '0.4891243875026703', 'electron_affinity': '0.3940259516239166', 'bde': '108.6681', 'bde_diff': '-41.470398'}"
+NNN[N]C(N)=O,93.09503406286241,"{'max_spin': '0.49125865', 'spin_buried_vol': '40.01974', 'ionization_energy': '0.3572186529636383', 'electron_affinity': '-0.10427256673574448', 'bde': '82.62981', 'bde_diff': '-15.114777'}"
+N#C[N]ON,73.81211543083192,"{'max_spin': '0.44507754', 'spin_buried_vol': '29.921736', 'ionization_energy': '2.544050931930542', 'electron_affinity': '0.4229643642902374', 'bde': '79.0282', 'bde_diff': '8.91066'}"
+O=NC=C1[CH]O1,113.73179941092218,"{'max_spin': '0.5202176', 'spin_buried_vol': '25.925177', 'ionization_energy': '1.0809073448181152', 'electron_affinity': '0.06861065328121185', 'bde': '102.82009', 'bde_diff': '-15.394768'}"
+N#C[C]=C1OO1,61.615195989608765,"{'max_spin': '0.4171344', 'spin_buried_vol': '32.471916', 'ionization_energy': '2.648768424987793', 'electron_affinity': '0.6951798796653748', 'bde': '107.56515', 'bde_diff': '30.0'}"
+[CH]1CN1,28.731011509895325,"{'max_spin': '0.9173822', 'spin_buried_vol': '24.60012', 'ionization_energy': '-0.39272740483283997', 'electron_affinity': '-1.0931169986724854', 'bde': '104.50807', 'bde_diff': '-11.838852'}"
+N#CN([O])N=NC#CN=N,81.16882979869843,"{'max_spin': '0.44759184', 'spin_buried_vol': '28.548422', 'ionization_energy': '1.9406893253326416', 'electron_affinity': '0.5630525946617126', 'bde': '83.45814', 'bde_diff': '-14.811302'}"
+[CH2]N(C#CNC)OC=C=NN,44.080204486846924,"{'max_spin': '0.7289398', 'spin_buried_vol': '30.527193', 'ionization_energy': '-0.3152419328689575', 'electron_affinity': '-1.0769273042678833', 'bde': '96.90554', 'bde_diff': '-19.92788'}"
+NNC1=C2[C]1ONNC1=C=C12,55.6387677192688,"{'max_spin': '0.51900077', 'spin_buried_vol': '31.588806', 'ionization_energy': '-1.2590254545211792', 'electron_affinity': '-0.927015483379364', 'bde': '90.04418', 'bde_diff': '-22.753433'}"
+[NH]CC#CO,30.561608910560608,"{'max_spin': '0.8757779', 'spin_buried_vol': '24.350504', 'ionization_energy': '2.081087350845337', 'electron_affinity': '-0.8235675692558289', 'bde': '100.512375', 'bde_diff': '-30.756943'}"
+[CH]=NC(=C=NCN=C)c1n[nH]n1N=O,77.94017279148102,"{'max_spin': '0.46026725', 'spin_buried_vol': '25.953535', 'ionization_energy': '0.21140983700752258', 'electron_affinity': '-0.07732704281806946', 'bde': '99.43811', 'bde_diff': '-18.446693'}"
+[CH2]N=N,82.30922718558992,"{'max_spin': '0.47945216', 'spin_buried_vol': '20.541843', 'ionization_energy': '0.4917866289615631', 'electron_affinity': '-0.40881264209747314', 'bde': '86.89794', 'bde_diff': '-21.887535'}"
+[CH]=NC(=O)C#N,89.83437263965607,"{'max_spin': '0.6977548', 'spin_buried_vol': '24.722113', 'ionization_energy': '0.8013536930084229', 'electron_affinity': '-0.058767810463905334', 'bde': '101.386635', 'bde_diff': '0.0'}"
+N#CC(=O)C(=O)OOO[N]O,101.5319621052061,"{'max_spin': '0.78408533', 'spin_buried_vol': '30.536997', 'ionization_energy': '1.798728346824646', 'electron_affinity': '0.20919281244277954', 'bde': '76.84035', 'bde_diff': '-3.454689'}"
+[CH]=C=NN(CN)C(=O)N=NO,123.75473707914352,"{'max_spin': '0.4302031', 'spin_buried_vol': '45.264893', 'ionization_energy': '1.3285077810287476', 'electron_affinity': '-0.05727294832468033', 'bde': '88.33407', 'bde_diff': '-7.768112'}"
+CN=NN([C]=O)C#N,102.25380031125886,"{'max_spin': '0.71539164', 'spin_buried_vol': '32.588005', 'ionization_energy': '1.084754467010498', 'electron_affinity': '0.11630157381296158', 'bde': '98.174', 'bde_diff': '-10.7885895'}"
+[O]C#Cn1c#cc2c1O2,127.260783800057,"{'max_spin': '0.37717736', 'spin_buried_vol': '37.293373', 'ionization_energy': '1.0103650093078613', 'electron_affinity': '0.2342880666255951', 'bde': '68.26719', 'bde_diff': '30.0'}"
+NC1=C2[C]=C=C(O2)C1=O,92.80912736483981,"{'max_spin': '0.60839546', 'spin_buried_vol': '37.663677', 'ionization_energy': '1.2856194972991943', 'electron_affinity': '0.209028959274292', 'bde': '115.463104', 'bde_diff': '-32.600952'}"
+N#CN1C#CC#CC(O)(N=C(O)O[N]N)N=NOOO1,148.81517553329468,"{'max_spin': '0.5889332', 'spin_buried_vol': '30.39186', 'ionization_energy': '0.8577966094017029', 'electron_affinity': '-0.2901346981525421', 'bde': '77.23467', 'bde_diff': '5.850754'}"
+N#C[N]NO,121.23600964035307,"{'max_spin': '0.35891485', 'spin_buried_vol': '30.211458', 'ionization_energy': '1.5101513862609863', 'electron_affinity': '0.23294392228126526', 'bde': '74.97775', 'bde_diff': '-1.740303'}"
+[C]#COO,41.83599925041199,"{'max_spin': '0.6038939', 'spin_buried_vol': '22.030693', 'ionization_energy': '3.2073256969451904', 'electron_affinity': '1.3826322555541992', 'bde': '124.382774', 'bde_diff': '-33.07831'}"
+CC1=C2CC2[C]1ON=O,76.75419024484498,"{'max_spin': '0.56770307', 'spin_buried_vol': '42.37969', 'ionization_energy': '-0.19658060371875763', 'electron_affinity': '-1.199004054069519', 'bde': '89.0893', 'bde_diff': '-1.6738281'}"
+C=CC[NH],30.96795105934143,"{'max_spin': '0.8858832', 'spin_buried_vol': '25.262112', 'ionization_energy': '1.8727201223373413', 'electron_affinity': '-0.9216299653053284', 'bde': '99.41658', 'bde_diff': '-22.8451'}"
+OOC1=C2[C]3ON=C4C(=COO3)C4=C3OC2C31,142.801695057324,"{'max_spin': '0.4188441', 'spin_buried_vol': '44.226967', 'ionization_energy': '0.8042358756065369', 'electron_affinity': '-0.43450862169265747', 'bde': '84.86231', 'bde_diff': '1.3134766'}"
+[O]C=C(N=O)N=O,123.38166454434395,"{'max_spin': '0.19099067', 'spin_buried_vol': '32.9312', 'ionization_energy': '2.2731168270111084', 'electron_affinity': '0.7044625878334045', 'bde': '70.86675', 'bde_diff': '36.341125'}"
+[CH]=C=C=C(O)C#C,94.13258164269583,"{'max_spin': '0.48683634', 'spin_buried_vol': '37.750465', 'ionization_energy': '1.5364609956741333', 'electron_affinity': '-0.22678229212760925', 'bde': '96.00573', 'bde_diff': '-19.468292'}"
+OC(O)=C1C#C[CH]1,71.72198906115123,"{'max_spin': '0.400551', 'spin_buried_vol': '33.377663', 'ionization_energy': '-0.5805281400680542', 'electron_affinity': '-1.5419989824295044', 'bde': '83.66778', 'bde_diff': '-18.73259'}"
+CC=C=C(N)C1=[C]O1,100.54237672260831,"{'max_spin': '0.45045224', 'spin_buried_vol': '27.403545', 'ionization_energy': '1.0633479356765747', 'electron_affinity': '0.3135429322719574', 'bde': '77.912865', 'bde_diff': '1.03685'}"
+C#CC1([O])OC12OC2=O,83.80766028165817,"{'max_spin': '0.44910303', 'spin_buried_vol': '31.262812', 'ionization_energy': '2.7864866256713867', 'electron_affinity': '1.30488121509552', 'bde': '101.10971', 'bde_diff': '31.282333'}"
+CN[N]C(=O)O,111.31451976299286,"{'max_spin': '0.4622417', 'spin_buried_vol': '34.426605', 'ionization_energy': '0.695740818977356', 'electron_affinity': '-0.04509320855140686', 'bde': '92.7329', 'bde_diff': '-11.149185'}"
+CN1C(=O)OC(=C=O)N2C(=O)C1ON=NN=C2[O],76.92110007149833,"{'max_spin': '0.3517015', 'spin_buried_vol': '32.348297', 'ionization_energy': '1.8739749193191528', 'electron_affinity': '0.8771680593490601', 'bde': '86.273285', 'bde_diff': '5.728386'}"
+C1=NC=CN[N]N=1,124.48198774882725,"{'max_spin': '0.6030042', 'spin_buried_vol': '33.79998', 'ionization_energy': '0.5777673721313477', 'electron_affinity': '-0.8010588884353638', 'bde': '70.72615', 'bde_diff': '-12.147827'}"
+C=C1OC#CN1ON(N=C=O)N=NC#C[C]=CC(=N)N,136.36628527300698,"{'max_spin': '0.37995863', 'spin_buried_vol': '33.670403', 'ionization_energy': '0.8958296775817871', 'electron_affinity': '-0.18997925519943237', 'bde': '94.176735', 'bde_diff': '1.5761414'}"
+[NH]OC1(C2(N)OO2)C(N=NN=O)=NC2=C3N=C(O3)ON21,82.21074366569522,"{'max_spin': '0.63368475', 'spin_buried_vol': '35.491604', 'ionization_energy': '1.9138480424880981', 'electron_affinity': '-0.10741518437862396', 'bde': '82.425766', 'bde_diff': '0.0'}"
+[CH2]C1=NN(O)C(=O)N2N=NC(=CC2=C2OC2=O)O1,87.04520606568882,"{'max_spin': '0.22276203', 'spin_buried_vol': '27.234068', 'ionization_energy': '1.3946969509124756', 'electron_affinity': '0.3162520229816437', 'bde': '88.464325', 'bde_diff': '-9.001381'}"
+N=C(O)C([O])=NO,80.54438817501068,"{'max_spin': '0.56354934', 'spin_buried_vol': '33.721855', 'ionization_energy': '2.2629237174987793', 'electron_affinity': '0.9062062501907349', 'bde': '91.4054', 'bde_diff': '-5.6441345'}"
+CN=NC1N[CH]C1=NN(C#N)ON1N=C1OC#N,85.77985382931574,"{'max_spin': '0.3189413', 'spin_buried_vol': '34.674915', 'ionization_energy': '0.20953556895256042', 'electron_affinity': '-0.7368678450584412', 'bde': '80.588135', 'bde_diff': '-10.21624'}"
+[CH2]C(NC#N)OOC#N,43.16791139330183,"{'max_spin': '0.9020619', 'spin_buried_vol': '31.421583', 'ionization_energy': '1.9952796697616577', 'electron_affinity': '-0.5527387261390686', 'bde': '101.67574', 'bde_diff': '-7.868248'}"
+[CH2]C=N,48.64889311790466,"{'max_spin': '0.5580692', 'spin_buried_vol': '23.816221', 'ionization_energy': '1.9483537673950195', 'electron_affinity': '-0.5911294221878052', 'bde': '90.50749', 'bde_diff': '-1.4683456'}"
+CC1=C(Oc2c([O])ooc2=O)C#C1,168.2478765462126,"{'max_spin': '0.20073523', 'spin_buried_vol': '36.10353', 'ionization_energy': '0.6603569984436035', 'electron_affinity': '-0.4221396744251251', 'bde': '67.322525', 'bde_diff': '19.569962'}"
+CC#CC(=C[O])OC,170.9487172961235,"{'max_spin': '0.45402065', 'spin_buried_vol': '43.64975', 'ionization_energy': '0.940701425075531', 'electron_affinity': '-0.21086233854293823', 'bde': '65.12448', 'bde_diff': '21.950386'}"
+O=C(O)[N]O,48.4347038269043,"{'max_spin': '0.62342167', 'spin_buried_vol': '29.605787', 'ionization_energy': '2.589477300643921', 'electron_affinity': '0.634050726890564', 'bde': '88.68118', 'bde_diff': '-12.207558'}"
+[N]=CN=N,57.41971135139465,"{'max_spin': '0.7842144', 'spin_buried_vol': '21.63043', 'ionization_energy': '1.9203006029129028', 'electron_affinity': '-0.25367841124534607', 'bde': '97.56322', 'bde_diff': '-35.031258'}"
+CON=C([N]N)C(C)(C#N)C(=O)N=C=O,157.41664761304855,"{'max_spin': '0.23562518', 'spin_buried_vol': '30.207142', 'ionization_energy': '0.9569797515869141', 'electron_affinity': '-0.377778023481369', 'bde': '79.60246', 'bde_diff': '2.662033'}"
+[N]=NOCC=O,89.50932899543216,"{'max_spin': '0.76712805', 'spin_buried_vol': '21.161173', 'ionization_energy': '0.7525606155395508', 'electron_affinity': '-1.0015301704406738', 'bde': '72.87969', 'bde_diff': '10.39167'}"
+C#C[N]C#N,65.46316480636598,"{'max_spin': '0.31444287', 'spin_buried_vol': '29.761187', 'ionization_energy': '3.625220537185669', 'electron_affinity': '1.2791229486465454', 'bde': '82.95357', 'bde_diff': '41.337547'}"
+N#CNO[O],42.83203673362732,"{'max_spin': '0.5976354', 'spin_buried_vol': '22.713806', 'ionization_energy': '3.2943274974823', 'electron_affinity': '0.6818134188652039', 'bde': '87.71465', 'bde_diff': '-7.4358673'}"
+N=C1C2=C(C#COOO)[C]3CCNN3CC1O2,112.16256982088089,"{'max_spin': '0.3923534', 'spin_buried_vol': '56.78024', 'ionization_energy': '-0.33908727765083313', 'electron_affinity': '-0.7212393879890442', 'bde': '73.13859', 'bde_diff': '3.6051178'}"
+C#CC12[C](N)C1C2=O,88.81545889377594,"{'max_spin': '0.4962198', 'spin_buried_vol': '38.62645', 'ionization_energy': '0.2739697992801666', 'electron_affinity': '-0.32439669966697693', 'bde': '102.0516', 'bde_diff': '-7.1504745'}"
+NC#C[O],151.7322797179222,"{'max_spin': '0.38354567', 'spin_buried_vol': '20.909563', 'ionization_energy': '1.0310455560684204', 'electron_affinity': '-0.10529055446386337', 'bde': '63.40588', 'bde_diff': '19.650974'}"
+[N]=C=C1N=C=C1N=NOC(=O)NO,116.38788604736328,"{'max_spin': '0.8175106', 'spin_buried_vol': '32.263416', 'ionization_energy': '1.4221240282058716', 'electron_affinity': '0.06947024166584015', 'bde': '65.018105', 'bde_diff': '13.75898'}"
+CNN1On2oc1c2C(OC)C(O)=[C]N,82.85977405309677,"{'max_spin': '0.3900433', 'spin_buried_vol': '52.36194', 'ionization_energy': '-0.5222084522247314', 'electron_affinity': '-0.8936094641685486', 'bde': '102.35626', 'bde_diff': '-35.388252'}"
+[O]N(N=O)N=C(C=C(O)O)C(=C=O)n1ooc2oc1=2,144.99632348758834,"{'max_spin': '0.35996336', 'spin_buried_vol': '39.146603', 'ionization_energy': '1.0125770568847656', 'electron_affinity': '0.11166504770517349', 'bde': '72.55243', 'bde_diff': '-3.2479324'}"
+C#CC1=C(NO)[C]=C1,88.50184511286872,"{'max_spin': '0.6149459', 'spin_buried_vol': '35.383457', 'ionization_energy': '0.5489222407341003', 'electron_affinity': '0.16617587208747864', 'bde': '110.09555', 'bde_diff': '-56.094315'}"
+[CH]=CN=N,74.56809486661638,"{'max_spin': '0.8084632', 'spin_buried_vol': '23.696918', 'ionization_energy': '1.4346725940704346', 'electron_affinity': '-0.229913592338562', 'bde': '112.567345', 'bde_diff': '-49.513783'}"
+[CH2]C#CC,60.259310977799544,"{'max_spin': '0.68947047', 'spin_buried_vol': '22.930223', 'ionization_energy': '1.113175630569458', 'electron_affinity': '-1.0517761707305908', 'bde': '90.09214', 'bde_diff': '0.0'}"
+C=[C]C(=O)NC1(C2=C(OON=NC(O)=C=O)O2)N=N1,98.73414587974548,"{'max_spin': '0.7166225', 'spin_buried_vol': '34.56527', 'ionization_energy': '0.7022568583488464', 'electron_affinity': '-0.02529691904783249', 'bde': '109.10589', 'bde_diff': '-29.920403'}"
+N#CC#CON1CC(O)=C[N]1,87.73081948075973,"{'max_spin': '0.35294947', 'spin_buried_vol': '38.824257', 'ionization_energy': '0.26990100741386414', 'electron_affinity': '-0.6386014819145203', 'bde': '60.361958', 'bde_diff': '6.4720345'}"
+[N]=NC(=O)N1OC1=N,77.16034918172018,"{'max_spin': '0.6685456', 'spin_buried_vol': '25.21517', 'ionization_energy': '1.2238215208053589', 'electron_affinity': '-0.6127021908760071', 'bde': '65.70605', 'bde_diff': '30.33043'}"
+[NH]C12N=C(C(=O)NO1)N(O)N2,48.208762705326066,"{'max_spin': '0.8457708', 'spin_buried_vol': '31.196547', 'ionization_energy': '2.209261417388916', 'electron_affinity': '0.4794017970561981', 'bde': '104.51712', 'bde_diff': '-30.508186'}"
+NN(C=NO[N]N=O)C1=NC1=C1C#CC1=C=O,121.08668106794359,"{'max_spin': '0.32338944', 'spin_buried_vol': '24.386137', 'ionization_energy': '0.8499385118484497', 'electron_affinity': '0.022889647632837296', 'bde': '79.90133', 'bde_diff': '5.4307404'}"
+CON=C[N]C=CN=O,102.74596798419952,"{'max_spin': '0.36743778', 'spin_buried_vol': '21.117857', 'ionization_energy': '1.7818635702133179', 'electron_affinity': '0.5489973425865173', 'bde': '73.69139', 'bde_diff': '14.521751'}"
+N=C[N]N=N,87.249760389328,"{'max_spin': '0.29836047', 'spin_buried_vol': '27.167784', 'ionization_energy': '0.8755705952644348', 'electron_affinity': '0.8129023909568787', 'bde': '97.71498', 'bde_diff': '-22.01651'}"
+[CH2]ON=NCC=C,53.41285848617554,"{'max_spin': '0.8995497', 'spin_buried_vol': '23.390345', 'ionization_energy': '0.13895565271377563', 'electron_affinity': '-1.3410145044326782', 'bde': '97.02215', 'bde_diff': '-22.930588'}"
+[CH2]N=CNC,47.35437309741974,"{'max_spin': '0.5524625', 'spin_buried_vol': '24.977499', 'ionization_energy': '-0.8875921368598938', 'electron_affinity': '-1.7657791376113892', 'bde': '86.94863', 'bde_diff': '0.0'}"
+C#C[C]1CO1,102.51431429386139,"{'max_spin': '0.60496014', 'spin_buried_vol': '32.76232', 'ionization_energy': '0.6230315566062927', 'electron_affinity': '-0.6686867475509644', 'bde': '96.19519', 'bde_diff': '7.1989517'}"
+O=NC12N=C(CO)N3OOC4[C](C4=O)C31O2,113.75719150900841,"{'max_spin': '0.19408865', 'spin_buried_vol': '48.461624', 'ionization_energy': '1.772318720817566', 'electron_affinity': '0.5379263162612915', 'bde': '100.56134', 'bde_diff': '-22.000435'}"
+N[N]C1=NC1N=NN,129.7270118168422,"{'max_spin': '0.5980216', 'spin_buried_vol': '31.036257', 'ionization_energy': '0.5750952363014221', 'electron_affinity': '-0.47488701343536377', 'bde': '70.70311', 'bde_diff': '14.418335'}"
+[CH2]C(=C)CC1(N=C)OC(=O)ON1N(N=O)N(C#N)N=O,67.9806764125824,"{'max_spin': '0.38595402', 'spin_buried_vol': '37.278378', 'ionization_energy': '1.4504657983779907', 'electron_affinity': '-0.8490643501281738', 'bde': '88.43913', 'bde_diff': '0.0'}"
+C#C[N]N,121.42353344815118,"{'max_spin': '0.3781462', 'spin_buried_vol': '26.908041', 'ionization_energy': '0.8996112942695618', 'electron_affinity': '-0.7917758822441101', 'bde': '75.256516', 'bde_diff': '7.75029'}"
+C#CC([NH])=CC1(N=O)N2C(=O)C21C#C,89.57776732104165,"{'max_spin': '0.49499583', 'spin_buried_vol': '51.87138', 'ionization_energy': '2.202113151550293', 'electron_affinity': '0.5017041563987732', 'bde': '91.903366', 'bde_diff': '0.0'}"
+N#CC=C([O])NN,85.88818722963335,"{'max_spin': '0.49726567', 'spin_buried_vol': '37.842983', 'ionization_energy': '2.605818510055542', 'electron_affinity': '0.5424104928970337', 'bde': '77.2244', 'bde_diff': '1.1641006'}"
+COON=C=C1[C]=N1,61.757869882243014,"{'max_spin': '0.4882224', 'spin_buried_vol': '25.499565', 'ionization_energy': '1.6166800260543823', 'electron_affinity': '0.6337653994560242', 'bde': '101.31255', 'bde_diff': '-2.8431091'}"
+C#CC=C(ON1C#C1)C([O])=C=C,90.40078431367874,"{'max_spin': '0.4058412', 'spin_buried_vol': '35.692844', 'ionization_energy': '0.37192055583000183', 'electron_affinity': '-0.07040291279554367', 'bde': '89.34261', 'bde_diff': '-7.6367645'}"
+[O]COON=c1c#cc1=NN=O,37.32355546951294,"{'max_spin': '0.7249305', 'spin_buried_vol': '23.570082', 'ionization_energy': '1.5269533395767212', 'electron_affinity': '0.7690757513046265', 'bde': '106.003', 'bde_diff': '-10.416016'}"
+N#CC(=C=C=O)[N]N=N,71.17234550203595,"{'max_spin': '0.3379531', 'spin_buried_vol': '22.533234', 'ionization_energy': '1.171656847000122', 'electron_affinity': '0.8887434601783752', 'bde': '89.445786', 'bde_diff': '-13.20076'}"
+[O]ON1OC1=CN(O)N=O,73.624582529068,"{'max_spin': '0.60500896', 'spin_buried_vol': '28.87503', 'ionization_energy': '1.8382633924484253', 'electron_affinity': '0.4640267491340637', 'bde': '86.583725', 'bde_diff': '-9.08271'}"
+[CH2]NNC,35.62588381767273,"{'max_spin': '0.8252951', 'spin_buried_vol': '26.890638', 'ionization_energy': '-1.2013529539108276', 'electron_affinity': '-1.7401795387268066', 'bde': '88.53168', 'bde_diff': '-15.547707'}"
+C=C([O])C(N)=C=C=O,118.22748797280448,"{'max_spin': '0.5947498', 'spin_buried_vol': '32.8718', 'ionization_energy': '1.111360788345337', 'electron_affinity': '0.14512640237808228', 'bde': '79.11079', 'bde_diff': '6.847801'}"
+O=[C]N=NC1CO1,76.1306910089084,"{'max_spin': '0.59995484', 'spin_buried_vol': '25.156582', 'ionization_energy': '0.43907061219215393', 'electron_affinity': '-0.3086351156234741', 'bde': '88.46975', 'bde_diff': '9.570641'}"
+CC[N]OC,87.55170752320971,"{'max_spin': '0.76633793', 'spin_buried_vol': '36.803516', 'ionization_energy': '1.1071032285690308', 'electron_affinity': '-1.5001734495162964', 'bde': '78.9035', 'bde_diff': '14.390739'}"
+N#CC1=NC1(N)N=N[O],91.99595624208452,"{'max_spin': '0.30375084', 'spin_buried_vol': '30.557732', 'ionization_energy': '1.6946324110031128', 'electron_affinity': '0.5696688294410706', 'bde': '82.899796', 'bde_diff': '14.629715'}"
+N#CC1=NOON(O)C12N=C=C(O[O])O2,56.99225103855133,"{'max_spin': '0.6716177', 'spin_buried_vol': '40.573135', 'ionization_energy': '2.3326830863952637', 'electron_affinity': '0.43663638830184937', 'bde': '88.51026', 'bde_diff': '-7.1223373'}"
+[O]C1(CC#CO)OO1,81.37704181671143,"{'max_spin': '0.5679469', 'spin_buried_vol': '34.774387', 'ionization_energy': '2.318333864212036', 'electron_affinity': '1.0305768251419067', 'bde': '105.17858', 'bde_diff': '-35.40909'}"
+C#CN=C([NH])N=O,73.24427044391632,"{'max_spin': '0.265737', 'spin_buried_vol': '36.53112', 'ionization_energy': '2.8157241344451904', 'electron_affinity': '0.7338451147079468', 'bde': '104.16326', 'bde_diff': '0.0'}"
+[CH2]ONC(=C=NON=NON)C(=C=O)N=O,79.10978666373661,"{'max_spin': '0.76579285', 'spin_buried_vol': '27.713537', 'ionization_energy': '0.520401656627655', 'electron_affinity': '-0.9778183102607727', 'bde': '97.63381', 'bde_diff': '-18.182587'}"
+N#C[C]1OC(=O)N=C(O)OC12N=N2,127.12443035840988,"{'max_spin': '0.40612116', 'spin_buried_vol': '47.43049', 'ionization_energy': '1.499000906944275', 'electron_affinity': '0.08277150243520737', 'bde': '86.67394', 'bde_diff': '18.422989'}"
+C=C=C([CH]C)C1=NC#C1,94.83162605762482,"{'max_spin': '0.40431207', 'spin_buried_vol': '40.04723', 'ionization_energy': '0.31509479880332947', 'electron_affinity': '-0.8197418451309204', 'bde': '89.68784', 'bde_diff': '-6.7271957'}"
+[CH2]C1C#CN1O,85.47120409246001,"{'max_spin': '0.44101787', 'spin_buried_vol': '37.83026', 'ionization_energy': '-0.005205359309911728', 'electron_affinity': '-1.0723291635513306', 'bde': '99.99428', 'bde_diff': '-29.324532'}"
+C=C(N)OC(=O)C1=NN=C1[NH],84.66875183582306,"{'max_spin': '0.41819853', 'spin_buried_vol': '30.578678', 'ionization_energy': '2.5000901222229004', 'electron_affinity': '1.0882359743118286', 'bde': '90.47607', 'bde_diff': '-3.2533188'}"
+C[N]O,48.86282372474672,"{'max_spin': '0.81406486', 'spin_buried_vol': '23.876884', 'ionization_energy': '1.3258906602859497', 'electron_affinity': '-1.5338057279586792', 'bde': '79.14955', 'bde_diff': '-7.4675903'}"
+[O]Nc1c2nc(c(N=O)n3oc1C(=O)OO3)C#C2,133.38389692561967,"{'max_spin': '0.23433112', 'spin_buried_vol': '38.280563', 'ionization_energy': '1.8363476991653442', 'electron_affinity': '0.23314622044563293', 'bde': '74.10891', 'bde_diff': '8.705315'}"
+[NH]N1C=C1,61.72532343864441,"{'max_spin': '0.7746321', 'spin_buried_vol': '25.456928', 'ionization_energy': '0.1761338710784912', 'electron_affinity': '-1.2439513206481934', 'bde': '85.1747', 'bde_diff': '0.0'}"
+N=[C]C(=O)O,70.59905469417572,"{'max_spin': '0.7023671', 'spin_buried_vol': '30.717411', 'ionization_energy': '0.3049232065677643', 'electron_affinity': '-0.3734963536262512', 'bde': '100.72662', 'bde_diff': '-9.309967'}"
+C=C[C](C)C=O,150.52912682294846,"{'max_spin': '0.35885945', 'spin_buried_vol': '43.4721', 'ionization_energy': '1.3205567598342896', 'electron_affinity': '-0.16774559020996094', 'bde': '74.65331', 'bde_diff': '13.445862'}"
+O=NOC1[N]N1,50.44993352890015,"{'max_spin': '0.74136347', 'spin_buried_vol': '25.221016', 'ionization_energy': '1.4333155155181885', 'electron_affinity': '-0.5018938183784485', 'bde': '87.23596', 'bde_diff': '0.0'}"
+CON1N[C]2C=NN=C21,119.86428472825459,"{'max_spin': '0.46208596', 'spin_buried_vol': '41.199696', 'ionization_energy': '0.7501427531242371', 'electron_affinity': '-0.14970019459724426', 'bde': '99.28338', 'bde_diff': '-20.211617'}"
+C[CH]N=C1OO1,72.76909152099064,"{'max_spin': '0.49970323', 'spin_buried_vol': '30.187624', 'ionization_energy': '0.13808053731918335', 'electron_affinity': '-0.9092079997062683', 'bde': '86.66672', 'bde_diff': '0.0'}"
+O=C=CC#C[C]=CN=O,135.68070761646544,"{'max_spin': '0.41094038', 'spin_buried_vol': '33.52204', 'ionization_energy': '1.10474693775177', 'electron_affinity': '-0.018430866301059723', 'bde': '100.16494', 'bde_diff': '-11.244156'}"
+O=COC#CO[N]O,67.42628586292267,"{'max_spin': '0.75311804', 'spin_buried_vol': '26.403296', 'ionization_energy': '1.3374165296554565', 'electron_affinity': '-0.47282126545906067', 'bde': '79.97918', 'bde_diff': '-5.5650177'}"
+[O]NN1NC2(O)C(=C=NC#CC=O)C3(C=NNN3)N12,159.69289124650615,"{'max_spin': '0.30919716', 'spin_buried_vol': '29.90891', 'ionization_energy': '1.0741323232650757', 'electron_affinity': '0.0018564984202384949', 'bde': '72.77168', 'bde_diff': '-1.2027664'}"
+[CH]=C=C(N=C(C#N)C#COCO)NNO,111.81151682138444,"{'max_spin': '0.34759924', 'spin_buried_vol': '49.863304', 'ionization_energy': '0.30127424001693726', 'electron_affinity': '-0.3262658417224884', 'bde': '82.17915', 'bde_diff': '-9.118988'}"
+N=C=C=N[O],78.60733246803285,"{'max_spin': '0.5061997', 'spin_buried_vol': '19.44843', 'ionization_energy': '1.685620903968811', 'electron_affinity': '0.4136245548725128', 'bde': '80.8083', 'bde_diff': '-2.172676'}"
+[CH2]OC(N=NN)=C1C(O)C(C(=O)CN)ONON1C#N,69.42558181285858,"{'max_spin': '0.7321473', 'spin_buried_vol': '31.032946', 'ionization_energy': '0.2017885148525238', 'electron_affinity': '-1.027578592300415', 'bde': '97.12614', 'bde_diff': '-25.577866'}"
+C=CN([O])C=C=N,149.68523261376788,"{'max_spin': '0.3480977', 'spin_buried_vol': '33.624874', 'ionization_energy': '0.5978378057479858', 'electron_affinity': '-0.5083209872245789', 'bde': '70.84817', 'bde_diff': '-3.7805557'}"
+CN=[C]N=C=C1C#CN=NC1=O,92.88428372144699,"{'max_spin': '0.31465998', 'spin_buried_vol': '33.617283', 'ionization_energy': '-0.032150473445653915', 'electron_affinity': '-0.1344129741191864', 'bde': '99.1663', 'bde_diff': '-10.700447'}"
+[O]CC#CC=C=O,31.46573381764548,"{'max_spin': '0.90414447', 'spin_buried_vol': '23.32694', 'ionization_energy': '1.6118338108062744', 'electron_affinity': '0.6972709894180298', 'bde': '104.44595', 'bde_diff': '-25.525337'}"
+COC=C=C=N[O],97.79047045537406,"{'max_spin': '0.4595734', 'spin_buried_vol': '19.018194', 'ionization_energy': '1.4211851358413696', 'electron_affinity': '0.21171268820762634', 'bde': '79.19843', 'bde_diff': '5.951538'}"
+CC(=[N])C(=O)C=C=O,55.16012672015598,"{'max_spin': '0.6952181', 'spin_buried_vol': '33.16827', 'ionization_energy': '1.2626948356628418', 'electron_affinity': '-0.6076127290725708', 'bde': '91.766525', 'bde_diff': '0.71793365'}"
+C[C]=CC#N,103.8165824839047,"{'max_spin': '0.85019946', 'spin_buried_vol': '32.820747', 'ionization_energy': '1.1520919799804688', 'electron_affinity': '-0.42185381054878235', 'bde': '107.82784', 'bde_diff': '-22.990158'}"
+CC1ON(C)C2=C3OC24N=NC(=O)N3[C]14,72.70498538017273,"{'max_spin': '0.76230204', 'spin_buried_vol': '60.820087', 'ionization_energy': '0.10393727570772171', 'electron_affinity': '-0.7077290415763855', 'bde': '97.348885', 'bde_diff': '-3.9543'}"
+CC(=O)C#C[C]=C=N,66.3569237589836,"{'max_spin': '0.39588872', 'spin_buried_vol': '31.091116', 'ionization_energy': '2.086104393005371', 'electron_affinity': '0.27284103631973267', 'bde': '89.430244', 'bde_diff': '-23.369766'}"
+[NH]C(O)=NC(=O)C(=O)c1nc1=O,89.15163993835449,"{'max_spin': '0.53187275', 'spin_buried_vol': '40.745277', 'ionization_energy': '2.2633936405181885', 'electron_affinity': '1.1429747343063354', 'bde': '112.62587', 'bde_diff': '-2.6758652'}"
+[CH2]C(=CN(O)C#N)OC,81.21734181472233,"{'max_spin': '0.43693438', 'spin_buried_vol': '34.230602', 'ionization_energy': '0.37317338585853577', 'electron_affinity': '-0.6859388947486877', 'bde': '87.717674', 'bde_diff': '-9.302895'}"
+[O]N=NC1=NO1,86.61595734528134,"{'max_spin': '0.35186422', 'spin_buried_vol': '23.234343', 'ionization_energy': '2.374545097351074', 'electron_affinity': '0.7690950036048889', 'bde': '81.10814', 'bde_diff': '30.0'}"
+O[N]ON=CNO,100.41745095593588,"{'max_spin': '0.76550734', 'spin_buried_vol': '26.044695', 'ionization_energy': '0.764331042766571', 'electron_affinity': '-0.9342864751815796', 'bde': '76.30966', 'bde_diff': '-5.6615677'}"
+N#CC(=C=NN)C#C[NH],98.29090038367679,"{'max_spin': '0.39300203', 'spin_buried_vol': '37.66505', 'ionization_energy': '1.2172051668167114', 'electron_affinity': '0.23371222615242004', 'bde': '87.14542', 'bde_diff': '0.0'}"
+CN[C]=CC=N,63.81769992624011,"{'max_spin': '0.7695649', 'spin_buried_vol': '36.862938', 'ionization_energy': '-0.6216083765029907', 'electron_affinity': '-0.4726252555847168', 'bde': '105.92931', 'bde_diff': '-19.861656'}"
+CC1(N=[N])OO1,76.4077112845012,"{'max_spin': '0.7283552', 'spin_buried_vol': '23.567183', 'ionization_energy': '0.5164107084274292', 'electron_affinity': '-1.531584620475769', 'bde': '66.65303', 'bde_diff': '34.069496'}"
+N#CCC1=C([O])N1,97.07525375059672,"{'max_spin': '0.476526', 'spin_buried_vol': '40.13142', 'ionization_energy': '1.3891878128051758', 'electron_affinity': '0.4519999027252197', 'bde': '72.088295', 'bde_diff': '-5.8873672'}"
+N#CC(=N)O[O],38.39593553543091,"{'max_spin': '0.7209108', 'spin_buried_vol': '24.441475', 'ionization_energy': '3.2436368465423584', 'electron_affinity': '1.025580883026123', 'bde': '91.557396', 'bde_diff': '11.071297'}"
+[NH]C1N=NC12C1=CN(O)NC12N,118.91599589586257,"{'max_spin': '0.30953225', 'spin_buried_vol': '30.812849', 'ionization_energy': '1.2832555770874023', 'electron_affinity': '-0.17236816883087158', 'bde': '99.55733', 'bde_diff': '-32.1392'}"
+[O]C(=C=C=O)C=NC(=O)NO,90.51464980840686,"{'max_spin': '0.43370488', 'spin_buried_vol': '19.897867', 'ionization_energy': '2.0728633403778076', 'electron_affinity': '0.7156164050102234', 'bde': '78.71946', 'bde_diff': '-3.122818'}"
+[CH2]CNC=C=O,57.45427691936493,"{'max_spin': '0.88760525', 'spin_buried_vol': '26.83454', 'ionization_energy': '0.6762741208076477', 'electron_affinity': '-1.334225058555603', 'bde': '100.601006', 'bde_diff': '-18.00785'}"
+[C]#CC(C#N)=C1NN1,61.644091912678306,"{'max_spin': '0.3911636', 'spin_buried_vol': '24.205845', 'ionization_energy': '2.2303812503814697', 'electron_affinity': '1.2817479372024536', 'bde': '129.90475', 'bde_diff': '-55.066177'}"
+N=NC(=O)[C](C=O)ON,105.12580695322583,"{'max_spin': '0.40051606', 'spin_buried_vol': '46.765923', 'ionization_energy': '1.6453847885131836', 'electron_affinity': '0.6081528663635254', 'bde': '80.16092', 'bde_diff': '-12.502365'}"
+N#Cn1c[c]o1,79.93351435661316,"{'max_spin': '0.5174111', 'spin_buried_vol': '31.553312', 'ionization_energy': '1.6468782424926758', 'electron_affinity': '0.5372045040130615', 'bde': '86.60085', 'bde_diff': '40.152374'}"
+CN([O])N=NONC#N,153.48125383683612,"{'max_spin': '0.39667693', 'spin_buried_vol': '30.461582', 'ionization_energy': '1.1500338315963745', 'electron_affinity': '-0.16393136978149414', 'bde': '73.23977', 'bde_diff': '7.779907'}"
+C[CH]C(N)=C1C#CCC1=O,143.17527091503143,"{'max_spin': '0.41803175', 'spin_buried_vol': '39.07686', 'ionization_energy': '0.9737899303436279', 'electron_affinity': '-0.30554986000061035', 'bde': '87.01592', 'bde_diff': '0.0'}"
+N=NC1=[C]O1,98.99466942889352,"{'max_spin': '0.46968368', 'spin_buried_vol': '26.294226', 'ionization_energy': '1.8470642566680908', 'electron_affinity': '0.7533196806907654', 'bde': '77.02918', 'bde_diff': '-8.0923'}"
+CCN1[CH]ON1C#N,46.56561231613159,"{'max_spin': '0.8161967', 'spin_buried_vol': '37.375446', 'ionization_energy': '-0.3832065165042877', 'electron_affinity': '-1.0338503122329712', 'bde': '94.56838', 'bde_diff': '0.0'}"
+CN1C#CCNC[C]=C1,107.05827799865177,"{'max_spin': '0.75823253', 'spin_buried_vol': '38.725506', 'ionization_energy': '0.7703116536140442', 'electron_affinity': '-0.5583856105804443', 'bde': '111.69267', 'bde_diff': '-35.835876'}"
+CC12C(=NO)C1(O)N1C#C[CH]OOC2=C1C#COCO,100.40030705077308,"{'max_spin': '0.43729427', 'spin_buried_vol': '31.251745', 'ionization_energy': '0.5073931217193604', 'electron_affinity': '-0.5114045143127441', 'bde': '82.818924', 'bde_diff': '0.0'}"
+O[CH]C1=C=N1,102.4443971067667,"{'max_spin': '0.45770627', 'spin_buried_vol': '27.75735', 'ionization_energy': '0.06725252419710159', 'electron_affinity': '-1.0267561674118042', 'bde': '76.48951', 'bde_diff': '0.0'}"
+[O]C1(O)ON=C1N=C=NN=C=O,62.589080572128296,"{'max_spin': '0.6444807', 'spin_buried_vol': '31.654991', 'ionization_energy': '2.3048877716064453', 'electron_affinity': '1.2987452745437622', 'bde': '110.057526', 'bde_diff': '0.0'}"
+C=NO[CH]C(N)=C=NC#N,108.27609142235347,"{'max_spin': '0.5189681', 'spin_buried_vol': '40.674564', 'ionization_energy': '0.5439003705978394', 'electron_affinity': '-0.6041010022163391', 'bde': '86.20459', 'bde_diff': '0.0'}"
+N#CC1(ON)N2ON([N]N)N(O)C(=O)C21C#N,128.0982834441321,"{'max_spin': '0.52539665', 'spin_buried_vol': '38.010895', 'ionization_energy': '0.5180003643035889', 'electron_affinity': '-0.4338742792606354', 'bde': '74.38341', 'bde_diff': '7.2338486'}"
+N#CC1N=C1N=NC=C[NH],121.72269640011447,"{'max_spin': '0.24414515', 'spin_buried_vol': '34.761894', 'ionization_energy': '1.5039827823638916', 'electron_affinity': '0.0910981073975563', 'bde': '83.57961', 'bde_diff': '0.0'}"
+[N]=NC#CN,59.811689019203186,"{'max_spin': '0.71206826', 'spin_buried_vol': '20.415102', 'ionization_energy': '0.3794393837451935', 'electron_affinity': '-1.5070573091506958', 'bde': '65.21161', 'bde_diff': '15.844055'}"
+[N]=C(N)OC(=O)C(=O)C#CN=O,70.6324554681778,"{'max_spin': '0.7024867', 'spin_buried_vol': '30.75679', 'ionization_energy': '2.247596263885498', 'electron_affinity': '0.7934377789497375', 'bde': '102.51044', 'bde_diff': '-0.07110596'}"
+C=C=C([C]=O)C1(N=Nc2[nH]oc2N(O)OC)C#CN=N1,87.68450300182614,"{'max_spin': '0.46832868', 'spin_buried_vol': '45.4421', 'ionization_energy': '0.3920864462852478', 'electron_affinity': '-0.6286429166793823', 'bde': '90.910675', 'bde_diff': '-13.572678'}"
+N#CC(=O)C(=O)C(=O)OO[C](N)O,72.81415581703186,"{'max_spin': '0.8354634', 'spin_buried_vol': '39.587326', 'ionization_energy': '-0.6861957311630249', 'electron_affinity': '-0.3681958317756653', 'bde': '93.73666', 'bde_diff': '12.276352'}"
+CC(=O)[N]N,140.57847195863724,"{'max_spin': '0.4376875', 'spin_buried_vol': '25.593056', 'ionization_energy': '1.0947182178497314', 'electron_affinity': '-0.2116202414035797', 'bde': '79.84277', 'bde_diff': '3.5088654'}"
+C[N]C(=O)C(=O)ON=N,71.90484486307416,"{'max_spin': '0.6914785', 'spin_buried_vol': '37.326725', 'ionization_energy': '2.4676201343536377', 'electron_affinity': '1.4055343866348267', 'bde': '113.33719', 'bde_diff': '-38.930267'}"
+CN(CO)N1C(=O)C12N1O[N]OOOC13ON32,90.11041860921043,"{'max_spin': '0.6143239', 'spin_buried_vol': '32.789234', 'ionization_energy': '1.4753918647766113', 'electron_affinity': '0.44684529304504395', 'bde': '77.33898', 'bde_diff': '14.190781'}"
+[CH2]CCNNN,37.06635132006236,"{'max_spin': '0.8872799', 'spin_buried_vol': '27.56228', 'ionization_energy': '0.4194352924823761', 'electron_affinity': '-1.5690959692001343', 'bde': '100.02537', 'bde_diff': '-31.922508'}"
+Nc1cc1=N[O],127.72828032927853,"{'max_spin': '0.42875522', 'spin_buried_vol': '25.897799', 'ionization_energy': '1.0150108337402344', 'electron_affinity': '-0.08549276739358902', 'bde': '86.79116', 'bde_diff': '13.262856'}"
+[NH]C=NN=C=C1OC(NN)C1=O,120.96893022315842,"{'max_spin': '0.24890487', 'spin_buried_vol': '22.485468', 'ionization_energy': '1.214665412902832', 'electron_affinity': '0.06956202536821365', 'bde': '90.643555', 'bde_diff': '-10.219254'}"
+[CH2]C(NC)=C1ON=C1O,119.17671717064721,"{'max_spin': '0.31177512', 'spin_buried_vol': '36.511883', 'ionization_energy': '0.9751300811767578', 'electron_affinity': '-0.6245030760765076', 'bde': '88.18859', 'bde_diff': '-6.334343'}"
+NC(=O)[C]=NO,61.06521790368217,"{'max_spin': '0.8091884', 'spin_buried_vol': '35.56193', 'ionization_energy': '0.29294925928115845', 'electron_affinity': '0.16768139600753784', 'bde': '108.63687', 'bde_diff': '-27.381035'}"
+[O]ON(O)C=O,40.007715582847595,"{'max_spin': '0.7080968', 'spin_buried_vol': '25.412556', 'ionization_energy': '2.850130796432495', 'electron_affinity': '0.6703315377235413', 'bde': '87.82479', 'bde_diff': '-12.608101'}"
+N=C=C[C]1C#CC1,64.62771105766296,"{'max_spin': '0.34350455', 'spin_buried_vol': '31.802938', 'ionization_energy': '-0.510195255279541', 'electron_affinity': '-1.3908686637878418', 'bde': '85.56472', 'bde_diff': '-21.162651'}"
+N#CC1=C(C=O)NC[CH]1,118.6078966345106,"{'max_spin': '0.33619812', 'spin_buried_vol': '47.996563', 'ionization_energy': '0.39027199149131775', 'electron_affinity': '-0.44896382093429565', 'bde': '78.34409', 'bde_diff': '0.0'}"
+C=N[NH],79.10756433861596,"{'max_spin': '0.45390484', 'spin_buried_vol': '21.295721', 'ionization_energy': '0.46736639738082886', 'electron_affinity': '-0.43582358956336975', 'bde': '91.1192', 'bde_diff': '0.0'}"
+N#CC#C[N]ON=O,79.36456200054714,"{'max_spin': '0.44808567', 'spin_buried_vol': '31.266077', 'ionization_energy': '2.636187791824341', 'electron_affinity': '0.8584811687469482', 'bde': '78.97907', 'bde_diff': '30.0'}"
+C=[C]ON(ON)C1C#C1,75.50627287796566,"{'max_spin': '0.3171265', 'spin_buried_vol': '38.0951', 'ionization_energy': '-0.06382676213979721', 'electron_affinity': '-0.5861700177192688', 'bde': '108.60308', 'bde_diff': '-23.8508'}"
+C=C(N)C1(O)[N]C1=NOC,118.25192153453828,"{'max_spin': '0.45072466', 'spin_buried_vol': '38.11966', 'ionization_energy': '0.7533129453659058', 'electron_affinity': '0.0018497779965400696', 'bde': '82.621735', 'bde_diff': '6.614609'}"
+N#COC1=C2N=C(O[N]O)CN(NO1)C(=O)NNOO2,123.67177683115008,"{'max_spin': '0.6915525', 'spin_buried_vol': '28.781384', 'ionization_energy': '1.039599895477295', 'electron_affinity': '-0.4953981339931488', 'bde': '78.94001', 'bde_diff': '-7.3081665'}"
+[NH]N1CC1,59.916792290551314,"{'max_spin': '0.76305544', 'spin_buried_vol': '26.491901', 'ionization_energy': '0.27813804149627686', 'electron_affinity': '-1.3371371030807495', 'bde': '86.09337', 'bde_diff': '0.0'}"
+[CH]=NOOC1=C=NC(=C=NN=C=O)C#C1,100.44581532478333,"{'max_spin': '0.4318117', 'spin_buried_vol': '22.0364', 'ionization_energy': '0.7576770186424255', 'electron_affinity': '-0.009768404066562653', 'bde': '107.66916', 'bde_diff': '0.0'}"
+CON(N=C[O])c1c2c(=C=O)n(C#CC#N)c1=C=NO2,135.96985236661777,"{'max_spin': '0.5582763', 'spin_buried_vol': '40.247486', 'ionization_energy': '1.0789928436279297', 'electron_affinity': '0.08532045036554337', 'bde': '80.12612', 'bde_diff': '17.857254'}"
+N#CC1CC1=C=N[O],83.78565333570754,"{'max_spin': '0.4967331', 'spin_buried_vol': '18.891304', 'ionization_energy': '1.625168800354004', 'electron_affinity': '0.21856608986854553', 'bde': '82.20794', 'bde_diff': '13.432747'}"
+C=NC1=[C]C1,89.67884637628283,"{'max_spin': '0.5532976', 'spin_buried_vol': '27.964575', 'ionization_energy': '0.6990580558776855', 'electron_affinity': '0.18246126174926758', 'bde': '109.14108', 'bde_diff': '-14.194557'}"
+[CH]=NOC=C=C,56.89847540855408,"{'max_spin': '0.79889405', 'spin_buried_vol': '21.843178', 'ionization_energy': '0.21037974953651428', 'electron_affinity': '-0.18938112258911133', 'bde': '107.44881', 'bde_diff': '-21.65532'}"
+N#Cc1n[c]c[nH]1,60.92979633808136,"{'max_spin': '0.90883297', 'spin_buried_vol': '31.371445', 'ionization_energy': '2.4304726123809814', 'electron_affinity': '0.002190537750720978', 'bde': '116.37561', 'bde_diff': '-17.755997'}"
+[NH]NN1C#CC#CNC1,96.22754341363908,"{'max_spin': '0.46117064', 'spin_buried_vol': '33.620678', 'ionization_energy': '0.115235336124897', 'electron_affinity': '-1.2302535772323608', 'bde': '80.48923', 'bde_diff': '-5.779419'}"
+[CH2]NNC(=O)C=O,34.16243350505829,"{'max_spin': '0.87789875', 'spin_buried_vol': '28.057371', 'ionization_energy': '-0.6546504497528076', 'electron_affinity': '-1.3596898317337036', 'bde': '95.59443', 'bde_diff': '-15.94976'}"
+NOC(=NO)C(N)N[O],87.5191330228533,"{'max_spin': '0.5285888', 'spin_buried_vol': '37.72098', 'ionization_energy': '1.3052091598510742', 'electron_affinity': '-0.8166196942329407', 'bde': '72.11693', 'bde_diff': '0.6572571'}"
+NN=C1C([C]=O)=C=C1N=O,92.12799945047922,"{'max_spin': '0.9540136', 'spin_buried_vol': '38.249207', 'ionization_energy': '0.6673011779785156', 'electron_affinity': '-0.2307738959789276', 'bde': '83.806206', 'bde_diff': '-0.75457'}"
+C[C](C)C1(C)C#C1,99.02545028924942,"{'max_spin': '0.49855182', 'spin_buried_vol': '48.95304', 'ionization_energy': '-0.52321457862854', 'electron_affinity': '-1.7375198602676392', 'bde': '94.96431', 'bde_diff': '2.4938736'}"
+[NH]NN(N=O)C(O)=C=O,93.37944718769619,"{'max_spin': '0.7036068', 'spin_buried_vol': '28.11129', 'ionization_energy': '0.8050737977027893', 'electron_affinity': '-0.6124807000160217', 'bde': '87.1336', 'bde_diff': '-16.208359'}"
+C[N]C(=O)OO,67.129589676857,"{'max_spin': '0.82838553', 'spin_buried_vol': '33.548866', 'ionization_energy': '2.6751277446746826', 'electron_affinity': '1.1250356435775757', 'bde': '108.096664', 'bde_diff': '-14.202232'}"
+O=CC(=C=[C]O)OO,89.81322863272258,"{'max_spin': '0.4117566', 'spin_buried_vol': '29.460802', 'ionization_energy': '0.8497000932693481', 'electron_affinity': '0.26122426986694336', 'bde': '84.90687', 'bde_diff': '-2.64711'}"
+C=CN(N)C(N=N)(ON)N([N]CO)N=O,148.66218501329422,"{'max_spin': '0.3536904', 'spin_buried_vol': '50.77086', 'ionization_energy': '0.976212203502655', 'electron_affinity': '-0.471292108297348', 'bde': '85.789444', 'bde_diff': '-21.577652'}"
+N#COOC([NH])=N,60.07581543922424,"{'max_spin': '0.43753612', 'spin_buried_vol': '31.952621', 'ionization_energy': '3.2506511211395264', 'electron_affinity': '1.0548347234725952', 'bde': '105.085754', 'bde_diff': '-0.13062286'}"
+N#COC([O])=NO,76.98505730288369,"{'max_spin': '0.5797879', 'spin_buried_vol': '34.884556', 'ionization_energy': '2.81180477142334', 'electron_affinity': '1.1919771432876587', 'bde': '85.65147', 'bde_diff': '-0.100112915'}"
+CONC(O)=[C]N1ON(O)O1,78.09641392741885,"{'max_spin': '0.745818', 'spin_buried_vol': '43.30795', 'ionization_energy': '-0.005000080913305283', 'electron_affinity': '-0.41059258580207825', 'bde': '94.23345', 'bde_diff': '-30.4122'}"
+C=C(C)C[NH],34.77959334850311,"{'max_spin': '0.86709696', 'spin_buried_vol': '28.134441', 'ionization_energy': '1.8066047430038452', 'electron_affinity': '-0.9231138825416565', 'bde': '99.35768', 'bde_diff': '-21.609558'}"
+NC1=C(C2(N)N=NOOC3=C=C3C2=C=O)[N]ON1N,83.05822605746133,"{'max_spin': '0.5715361', 'spin_buried_vol': '32.78539', 'ionization_energy': '0.2736705541610718', 'electron_affinity': '-0.5373435020446777', 'bde': '62.09353', 'bde_diff': '16.590454'}"
+N=C(ON1OOC(OC2=C=N2)(C(=O)N=O)O1)C([O])=O,63.218784749507904,"{'max_spin': '0.3963366', 'spin_buried_vol': '33.035614', 'ionization_energy': '1.5411884784698486', 'electron_affinity': '1.1794307231903076', 'bde': '114.50653', 'bde_diff': '-12.06131'}"
+[CH]=C=C=C1C#CN1,74.57644609042576,"{'max_spin': '0.37198967', 'spin_buried_vol': '31.99165', 'ionization_energy': '0.3710532784461975', 'electron_affinity': '-0.5230215787887573', 'bde': '90.26009', 'bde_diff': '-15.631371'}"
+N=NC(=O)n1c(=N)[nH]n1[N]N=NO,62.72805678844452,"{'max_spin': '0.5232764', 'spin_buried_vol': '38.891876', 'ionization_energy': '1.355294108390808', 'electron_affinity': '0.5353338718414307', 'bde': '85.452095', 'bde_diff': '-19.80629'}"
+C=COC(=C=O)CO[O],58.68677749804088,"{'max_spin': '0.6563058', 'spin_buried_vol': '23.98153', 'ionization_energy': '2.174738645553589', 'electron_affinity': '0.15314164757728577', 'bde': '86.60797', 'bde_diff': '2.2760086'}"
+N#COOOC(=C=C(C#CN=[C]O)N=O)C#N,70.01312965154648,"{'max_spin': '0.687573', 'spin_buried_vol': '27.08074', 'ionization_energy': '0.5878317952156067', 'electron_affinity': '0.26626208424568176', 'bde': '105.43873', 'bde_diff': '-15.064972'}"
+[NH]N(N)C=C=O,75.8041619126286,"{'max_spin': '0.37459525', 'spin_buried_vol': '30.245108', 'ionization_energy': '-0.11224811524152756', 'electron_affinity': '-1.067179799079895', 'bde': '81.56865', 'bde_diff': '0.0'}"
+N#CC1(N[NH])OC1=C1N2OC1(N)ONN(N=O)OC2=O,124.85386583634786,"{'max_spin': '0.5657774', 'spin_buried_vol': '27.258436', 'ionization_energy': '1.014384150505066', 'electron_affinity': '-0.4563879072666168', 'bde': '81.01025', 'bde_diff': '-8.048973'}"
+N#CC(=O)[CH]O,120.09797382354736,"{'max_spin': '0.43837065', 'spin_buried_vol': '32.41675', 'ionization_energy': '1.6537033319473267', 'electron_affinity': '0.2270689606666565', 'bde': '76.54504', 'bde_diff': '0.0'}"
+CN([O])C1=NC(=C=O)ON=C(ONN=N)OO1,153.3437516263553,"{'max_spin': '0.41593108', 'spin_buried_vol': '30.114407', 'ionization_energy': '1.1390916109085083', 'electron_affinity': '-0.18537238240242004', 'bde': '72.60169', 'bde_diff': '1.4178619'}"
+[CH]=C1C=N1,110.23514086859566,"{'max_spin': '0.6295296', 'spin_buried_vol': '24.835474', 'ionization_energy': '1.1591559648513794', 'electron_affinity': '-0.27531567215919495', 'bde': '109.4609', 'bde_diff': '-8.130554'}"
+N#CC12C#CC#CN(N=O)N(N(N)ON[O])ON=C1O2,117.35152184963226,"{'max_spin': '0.2516823', 'spin_buried_vol': '25.811367', 'ionization_energy': '1.440155267715454', 'electron_affinity': '0.2781734764575958', 'bde': '73.85158', 'bde_diff': '3.9681625'}"
+CCNN=[N],57.02464318275452,"{'max_spin': '0.7959298', 'spin_buried_vol': '21.821133', 'ionization_energy': '0.2558082044124603', 'electron_affinity': '-1.5944221019744873', 'bde': '73.90244', 'bde_diff': '15.870712'}"
+[O]OC(=NC(=O)OOO)C1=NO1,60.80879908800125,"{'max_spin': '0.4199048', 'spin_buried_vol': '31.804039', 'ionization_energy': '2.7699739933013916', 'electron_affinity': '0.8026777505874634', 'bde': '92.258224', 'bde_diff': '-7.691002'}"
+NN1C(=CN=O)C([C]=O)N1N,60.69856367792402,"{'max_spin': '0.62339455', 'spin_buried_vol': '36.661633', 'ionization_energy': '0.1975204050540924', 'electron_affinity': '-0.568071186542511', 'bde': '88.60978', 'bde_diff': '-16.72081'}"
+C=C=C[C](C)OOCC,81.40167540311815,"{'max_spin': '0.4206597', 'spin_buried_vol': '46.97229', 'ionization_energy': '-0.29586291313171387', 'electron_affinity': '-1.1171162128448486', 'bde': '81.8767', 'bde_diff': '8.0548935'}"
+[N]=C=NON=C(N)C(=O)O,83.70921072789602,"{'max_spin': '0.43296275', 'spin_buried_vol': '31.26701', 'ionization_energy': '2.181854009628296', 'electron_affinity': '0.5898255109786987', 'bde': '83.32748', 'bde_diff': '14.154655'}"
+CN1OC([NH])(O)C1=C=O,100.35672189295292,"{'max_spin': '0.7926248', 'spin_buried_vol': '32.34652', 'ionization_energy': '0.8822240829467773', 'electron_affinity': '-0.0724293664097786', 'bde': '102.51613', 'bde_diff': '-11.30999'}"
+[O]N=NOOC1=C=NO1,65.3452936410904,"{'max_spin': '0.78565043', 'spin_buried_vol': '29.627815', 'ionization_energy': '1.7573978900909424', 'electron_affinity': '0.46245941519737244', 'bde': '85.54313', 'bde_diff': '30.0'}"
+C=C[C](C#N)C1=C=C1,114.14294481277466,"{'max_spin': '0.5690993', 'spin_buried_vol': '31.143703', 'ionization_energy': '0.4902392625808716', 'electron_affinity': '-0.2888214588165283', 'bde': '67.80233', 'bde_diff': '38.007492'}"
+[NH]N=C(C#CO)ONN,96.06431834186827,"{'max_spin': '0.4141867', 'spin_buried_vol': '26.592167', 'ionization_energy': '0.5073598623275757', 'electron_affinity': '-0.7166510820388794', 'bde': '82.82855', 'bde_diff': '-13.092232'}"
+N#CC1=C=[C]1,59.48492585761206,"{'max_spin': '0.35381487', 'spin_buried_vol': '26.767208', 'ionization_energy': '2.1237499713897705', 'electron_affinity': '1.2366043329238892', 'bde': '109.7884', 'bde_diff': '30.0'}"
+[NH]C=NC12ON=C1N1C3=C=C4N1OOC#COC42C3=O,68.86729103326797,"{'max_spin': '0.768896', 'spin_buried_vol': '45.455753', 'ionization_energy': '1.446986436843872', 'electron_affinity': '0.4529939591884613', 'bde': '102.73892', 'bde_diff': '-2.5216904'}"
+NCON1N=C=C2ON=NOC1=C=C=C2ON[O],154.60089296102524,"{'max_spin': '0.27177075', 'spin_buried_vol': '43.18943', 'ionization_energy': '1.4249335527420044', 'electron_affinity': '0.03264806419610977', 'bde': '73.04142', 'bde_diff': '2.3057404'}"
+C#CN1C(=O)N1N([N]C)N=CO,127.79055616685321,"{'max_spin': '0.49329594', 'spin_buried_vol': '41.89888', 'ionization_energy': '0.6075968742370605', 'electron_affinity': '-0.3857327997684479', 'bde': '83.940506', 'bde_diff': '-4.898964'}"
+OC=C=C1[C]=NO1,87.51821246317455,"{'max_spin': '0.70513934', 'spin_buried_vol': '29.698933', 'ionization_energy': '1.5015040636062622', 'electron_affinity': '0.1479550302028656', 'bde': '108.49003', 'bde_diff': '-25.82843'}"
+O=C(OC=NO)N1[C]2C34ON=C=C1C15ON1C3=C=NC245,92.65739929676056,"{'max_spin': '0.40122122', 'spin_buried_vol': '37.71846', 'ionization_energy': '1.7088065147399902', 'electron_affinity': '0.5573154091835022', 'bde': '105.39918', 'bde_diff': '-14.426071'}"
+C=NN(ONC([O])=O)C12OONOC(=O)N1C2=C=N,57.82560575008392,"{'max_spin': '0.36049873', 'spin_buried_vol': '25.850542', 'ionization_energy': '1.7156929969787598', 'electron_affinity': '1.5421452522277832', 'bde': '113.41545', 'bde_diff': '-42.322693'}"
+[O]N1C=C2N=C2CN1,90.7523501089641,"{'max_spin': '0.43109506', 'spin_buried_vol': '28.459097', 'ionization_energy': '0.31614649295806885', 'electron_affinity': '-0.6497682332992554', 'bde': '68.35055', 'bde_diff': '6.1399'}"
+N#CNN[NH],91.15444094794138,"{'max_spin': '0.75217867', 'spin_buried_vol': '24.194983', 'ionization_energy': '0.5768839716911316', 'electron_affinity': '-1.0323965549468994', 'bde': '80.2371', 'bde_diff': '-8.941376'}"
+N#CN1N=NC(=C=O)ON=NN1C(=N)O[C]=C(O)O,114.37222913333346,"{'max_spin': '0.75537956', 'spin_buried_vol': '41.705517', 'ionization_energy': '1.2192668914794922', 'electron_affinity': '0.06496886163949966', 'bde': '114.493744', 'bde_diff': '-49.035103'}"
+[N]=NC(=O)C1(N=O)NC(=N)N1O,114.12290875400814,"{'max_spin': '0.4747623', 'spin_buried_vol': '24.237137', 'ionization_energy': '1.1941683292388916', 'electron_affinity': '-0.5005868673324585', 'bde': '67.55983', 'bde_diff': '5.412445'}"
+NON1NNC(=O)[C]1C#CC1=C=CN1,78.52820026874544,"{'max_spin': '0.8268904', 'spin_buried_vol': '31.216553', 'ionization_energy': '0.0678311362862587', 'electron_affinity': '-0.3780570328235626', 'bde': '79.69169', 'bde_diff': '-8.775322'}"
+C=[C]CN,67.40132610286985,"{'max_spin': '0.8449799', 'spin_buried_vol': '32.734352', 'ionization_energy': '0.40121570229530334', 'electron_affinity': '-0.8808842301368713', 'bde': '106.61084', 'bde_diff': '-30.03936'}"
+C=NN(O[NH])C(N)(C#COON1OC12OC2=C=O)N=O,71.10331728628704,"{'max_spin': '0.56658894', 'spin_buried_vol': '35.652996', 'ionization_energy': '1.7164243459701538', 'electron_affinity': '-0.4880554974079132', 'bde': '85.892365', 'bde_diff': '0.0'}"
+[NH]C#CON=NN1C(=O)C23C#CN=C4C(=C4N1C2=O)O3,111.25662732550074,"{'max_spin': '0.19199766', 'spin_buried_vol': '31.06663', 'ionization_energy': '1.1579420566558838', 'electron_affinity': '0.1893138885498047', 'bde': '86.04595', 'bde_diff': '0.0'}"
+N#COC1(N=N)OC1=N[O],75.87817227840424,"{'max_spin': '0.46379787', 'spin_buried_vol': '24.068066', 'ionization_energy': '1.857572078704834', 'electron_affinity': '0.6259880065917969', 'bde': '91.07789', 'bde_diff': '-23.535103'}"
+C#CNC([CH2])OON=C=C=O,35.77066099643707,"{'max_spin': '0.91264075', 'spin_buried_vol': '31.402699', 'ionization_energy': '1.5128378868103027', 'electron_affinity': '-0.9096165299415588', 'bde': '101.57567', 'bde_diff': '-16.379074'}"
+N#C[N]C1=NC2N=NN12,84.7065036892891,"{'max_spin': '0.34049973', 'spin_buried_vol': '35.45916', 'ionization_energy': '3.1729211807250977', 'electron_affinity': '1.508129596710205', 'bde': '91.5807', 'bde_diff': '-3.5131912'}"
+[N]=C=NOOC1=C=C2OC34OC3=C=NC124,92.9185146178518,"{'max_spin': '0.49630442', 'spin_buried_vol': '38.68245', 'ionization_energy': '1.3265525102615356', 'electron_affinity': '0.2443702518939972', 'bde': '85.680435', 'bde_diff': '30.0'}"
+[CH2]N(C#CNN=C=O)OC#N,44.27874839305878,"{'max_spin': '0.7317906', 'spin_buried_vol': '30.868279', 'ionization_energy': '0.1393199861049652', 'electron_affinity': '-0.6168944239616394', 'bde': '97.719536', 'bde_diff': '-24.342903'}"
+[CH2]NC1=CC1C#N,60.20125716073172,"{'max_spin': '0.7275621', 'spin_buried_vol': '25.817272', 'ionization_energy': '-0.451640784740448', 'electron_affinity': '-1.528753638267517', 'bde': '91.00271', 'bde_diff': '-10.423363'}"
+C=NN=NC12C(=O)C(=O)N=C1OC(C#N)(O[O])C21C#C1,106.67560535669327,"{'max_spin': '0.34692094', 'spin_buried_vol': '49.021652', 'ionization_energy': '2.1370933055877686', 'electron_affinity': '0.682474672794342', 'bde': '88.302704', 'bde_diff': '16.013054'}"
+C#CC12ON3OOC4=C5C4=NC1(C#CN2O)N5[CH]N3N,68.6302375793457,"{'max_spin': '0.56987', 'spin_buried_vol': '47.123737', 'ionization_energy': '0.05896434560418129', 'electron_affinity': '-0.6376957893371582', 'bde': '89.16365', 'bde_diff': '-16.71302'}"
+[O]CNOC1(N=CO)C#COO1,84.36075504337038,"{'max_spin': '0.38737497', 'spin_buried_vol': '36.972065', 'ionization_energy': '1.8392633199691772', 'electron_affinity': '0.7995272278785706', 'bde': '105.436516', 'bde_diff': '-22.412575'}"
+[CH]=NNNC1=C=C=C=C2C(=O)C2(OC=O)C2(O)ON2N1,61.451106905937195,"{'max_spin': '0.7464958', 'spin_buried_vol': '23.775896', 'ionization_energy': '0.12566187977790833', 'electron_affinity': '-0.36042508482933044', 'bde': '103.50347', 'bde_diff': '-34.686287'}"
+N#C[N]N,103.90482199192047,"{'max_spin': '0.3696844', 'spin_buried_vol': '22.389042', 'ionization_energy': '1.695520281791687', 'electron_affinity': '-0.264405220746994', 'bde': '75.85419', 'bde_diff': '9.276039'}"
+CC([NH])=O,54.186984011105125,"{'max_spin': '0.9085917', 'spin_buried_vol': '26.914843', 'ionization_energy': '2.6358730792999268', 'electron_affinity': '1.031089186668396', 'bde': '112.44086', 'bde_diff': '-15.198433'}"
+[O]NC#CO,119.1208067025457,"{'max_spin': '0.43372938', 'spin_buried_vol': '25.36258', 'ionization_energy': '1.402662754058838', 'electron_affinity': '-0.269853413105011', 'bde': '71.81752', 'bde_diff': '-5.882614'}"
+N[N]C=C=O,112.50500625371933,"{'max_spin': '0.33033517', 'spin_buried_vol': '29.021765', 'ionization_energy': '-0.08061032742261887', 'electron_affinity': '-1.5344579219818115', 'bde': '76.12896', 'bde_diff': '4.4121475'}"
+O=c1[c]c1,78.72274142503738,"{'max_spin': '0.44109163', 'spin_buried_vol': '25.777323', 'ionization_energy': '1.9671339988708496', 'electron_affinity': '0.40595582127571106', 'bde': '96.51381', 'bde_diff': '0.0'}"
+[O]N=NC=C=O,88.02406368085317,"{'max_spin': '0.43347314', 'spin_buried_vol': '26.448027', 'ionization_energy': '1.5884506702423096', 'electron_affinity': '0.5022247433662415', 'bde': '80.26368', 'bde_diff': '14.441101'}"
+[CH]=C1OC1=C,89.18631197725023,"{'max_spin': '0.73312527', 'spin_buried_vol': '25.18498', 'ionization_energy': '1.310529112815857', 'electron_affinity': '0.018281377851963043', 'bde': '112.86909', 'bde_diff': '0.0'}"
+N=CON[C]=O,114.54909517935343,"{'max_spin': '0.6560271', 'spin_buried_vol': '30.100752', 'ionization_energy': '0.6779345870018005', 'electron_affinity': '-0.3663959205150604', 'bde': '93.618095', 'bde_diff': '1.1220322'}"
+N[C]1N=C1N,58.50402283668518,"{'max_spin': '0.45603645', 'spin_buried_vol': '31.305845', 'ionization_energy': '-1.3026608228683472', 'electron_affinity': '-1.194480061531067', 'bde': '92.162865', 'bde_diff': '0.44930267'}"
+N=C1C[C]1O,96.46648492131914,"{'max_spin': '0.59642905', 'spin_buried_vol': '32.825317', 'ionization_energy': '0.5315108299255371', 'electron_affinity': '-0.592526376247406', 'bde': '93.156136', 'bde_diff': '-7.888954'}"
+O=NCO[N]O,79.70576689924512,"{'max_spin': '0.80466133', 'spin_buried_vol': '29.310514', 'ionization_energy': '1.170802354812622', 'electron_affinity': '-0.9008631110191345', 'bde': '75.13522', 'bde_diff': '-8.403503'}"
+NC1=C([CH]O)O1,82.5183777809143,"{'max_spin': '0.4971149', 'spin_buried_vol': '32.374123', 'ionization_energy': '-0.47869616746902466', 'electron_affinity': '-1.1207340955734253', 'bde': '76.34942', 'bde_diff': '0.0'}"
+[CH2]C(=C)N=C(C)O,86.45149248838425,"{'max_spin': '0.42201057', 'spin_buried_vol': '32.55202', 'ionization_energy': '1.0826207399368286', 'electron_affinity': '-1.1143805980682373', 'bde': '90.9454', 'bde_diff': '-3.0003128'}"
+CC(C)=C=C(C)O[O],74.37742804203715,"{'max_spin': '0.5014651', 'spin_buried_vol': '25.981201', 'ionization_energy': '1.9705179929733276', 'electron_affinity': '0.09761817753314972', 'bde': '86.13781', 'bde_diff': '3.4748688'}"
+[O]C(O)=C1CC1=O,117.8861870765686,"{'max_spin': '0.50016665', 'spin_buried_vol': '42.89452', 'ionization_energy': '2.1078755855560303', 'electron_affinity': '0.8212336897850037', 'bde': '70.22185', 'bde_diff': '0.0'}"
+[C]#CC1(OC=C)OO1,60.12072837352753,"{'max_spin': '0.78509337', 'spin_buried_vol': '24.375397', 'ionization_energy': '2.821790933609009', 'electron_affinity': '1.6379355192184448', 'bde': '132.91675', 'bde_diff': '-22.20089'}"
+N#CCn1[c]c[nH]1,130.50304119927543,"{'max_spin': '0.47156152', 'spin_buried_vol': '38.198612', 'ionization_energy': '0.8601779937744141', 'electron_affinity': '-0.1713920533657074', 'bde': '111.627754', 'bde_diff': '-27.935585'}"
+[C]#COC(C)=C(C#N)OC#N,73.93816125392914,"{'max_spin': '0.51802427', 'spin_buried_vol': '24.839375', 'ionization_energy': '2.326040267944336', 'electron_affinity': '0.9767393469810486', 'bde': '124.50707', 'bde_diff': '-39.64711'}"
+[O]C1(C2NO2)CO1,77.53913271427155,"{'max_spin': '0.6006705', 'spin_buried_vol': '32.57266', 'ionization_energy': '2.3226444721221924', 'electron_affinity': '0.8722136616706848', 'bde': '100.62342', 'bde_diff': '-21.025627'}"
+N=C(c1nc1=O)C1[CH]O1,111.90380864483969,"{'max_spin': '0.70477504', 'spin_buried_vol': '31.805836', 'ionization_energy': '1.1735239028930664', 'electron_affinity': '0.015715016052126884', 'bde': '102.61383', 'bde_diff': '-7.885948'}"
+N#CNC#C[C]1C2OC12,143.50899070501328,"{'max_spin': '0.25314295', 'spin_buried_vol': '35.984', 'ionization_energy': '0.8007210493087769', 'electron_affinity': '-0.2709788978099823', 'bde': '100.45292', 'bde_diff': '-23.13137'}"
+C=CC#CC(=[C]OC)ON,101.87114260877881,"{'max_spin': '0.7414668', 'spin_buried_vol': '40.360268', 'ionization_energy': '0.6034526824951172', 'electron_affinity': '-0.11370805650949478', 'bde': '108.55812', 'bde_diff': '-24.708572'}"
+NC=C=N[O],118.80997090467386,"{'max_spin': '0.4785681', 'spin_buried_vol': '18.98881', 'ionization_energy': '1.1400983333587646', 'electron_affinity': '0.03706546872854233', 'bde': '81.65539', 'bde_diff': '3.156845'}"
+[CH]=Cc1cc1=NO,104.28645477976119,"{'max_spin': '0.80089825', 'spin_buried_vol': '27.699482', 'ionization_energy': '0.9183651804924011', 'electron_affinity': '-0.4614357352256775', 'bde': '110.924484', 'bde_diff': '-24.171951'}"
+C=C(O)C=NN=C1ON1[C]=O,100.52082741260529,"{'max_spin': '0.5873136', 'spin_buried_vol': '29.886507', 'ionization_energy': '0.6583654880523682', 'electron_affinity': '-0.01225360482931137', 'bde': '93.98036', 'bde_diff': '-9.215538'}"
+N#COC12NO[N]NC1OO2,130.68581475530354,"{'max_spin': '0.65802467', 'spin_buried_vol': '31.71296', 'ionization_energy': '0.7984112501144409', 'electron_affinity': '-0.5245106220245361', 'bde': '77.466606', 'bde_diff': '4.623085'}"
+[O]NNOC1OC1=CCN=O,155.97389578819275,"{'max_spin': '0.46753228', 'spin_buried_vol': '29.35051', 'ionization_energy': '1.0071221590042114', 'electron_affinity': '-0.3818880319595337', 'bde': '68.600876', 'bde_diff': '-8.022152'}"
+C=CC=C[O],131.74349755048752,"{'max_spin': '0.3805708', 'spin_buried_vol': '25.772038', 'ionization_energy': '1.5571833848953247', 'electron_affinity': '-0.0017731860280036926', 'bde': '74.74288', 'bde_diff': '24.234543'}"
+Nn1[c]c2cc1-2,73.20425398860658,"{'max_spin': '0.60493326', 'spin_buried_vol': '37.81806', 'ionization_energy': '0.2961033880710602', 'electron_affinity': '-0.7331365942955017', 'bde': '110.216805', 'bde_diff': '-19.370651'}"
+[CH]=NC(=O)C(=C=O)C(=C=O)C#CC(=O)C#N,74.86601004430226,"{'max_spin': '0.75841826', 'spin_buried_vol': '27.06375', 'ionization_energy': '0.48341628909111023', 'electron_affinity': '-0.12214557826519012', 'bde': '100.010155', 'bde_diff': '0.0'}"
+C=NOC(C)(O[NH])OO,44.34795701503756,"{'max_spin': '0.83857995', 'spin_buried_vol': '33.625397', 'ionization_energy': '1.802777886390686', 'electron_affinity': '-0.799300491809845', 'bde': '82.62625', 'bde_diff': '0.0'}"
+NON=c1c2c1=C(NO)C#C[N]N=2,117.89772358962466,"{'max_spin': '0.2909537', 'spin_buried_vol': '31.770903', 'ionization_energy': '1.3103712797164917', 'electron_affinity': '0.07926581054925919', 'bde': '83.686066', 'bde_diff': '-13.525398'}"
+CC(=O)N=NC([O])=O,42.66945934295654,"{'max_spin': '0.6707072', 'spin_buried_vol': '26.20482', 'ionization_energy': '2.882727861404419', 'electron_affinity': '2.0583114624023438', 'bde': '113.83107', 'bde_diff': '-18.648262'}"
+N#C[N]C(=C=O)C#N,91.6960956454277,"{'max_spin': '0.40146032', 'spin_buried_vol': '36.76911', 'ionization_energy': '1.9909614324569702', 'electron_affinity': '0.813351571559906', 'bde': '88.13325', 'bde_diff': '30.0'}"
+N[N]N=C1N=NC1ON,146.86373109476907,"{'max_spin': '0.3014604', 'spin_buried_vol': '31.23212', 'ionization_energy': '0.7116181254386902', 'electron_affinity': '-0.5634234547615051', 'bde': '74.51754', 'bde_diff': '3.1161346'}"
+C[N]C(C)=N,88.35774368047714,"{'max_spin': '0.45669606', 'spin_buried_vol': '36.192547', 'ionization_energy': '2.4309241771698', 'electron_affinity': '-0.08629828691482544', 'bde': '99.52037', 'bde_diff': '-7.2527695'}"
+CC12ON1C(=O)OC2[NH],63.577773690223694,"{'max_spin': '0.87735337', 'spin_buried_vol': '32.445442', 'ionization_energy': '2.7142746448516846', 'electron_affinity': '0.0713665708899498', 'bde': '104.161804', 'bde_diff': '-14.0982895'}"
+CC1(N[O])OC1=CO,126.69713997840881,"{'max_spin': '0.48699558', 'spin_buried_vol': '26.046919', 'ionization_energy': '0.8371449708938599', 'electron_affinity': '-0.7120975852012634', 'bde': '73.14181', 'bde_diff': '1.9171448'}"
+CO[N]C(=N)C#N,85.43569408144272,"{'max_spin': '0.41947985', 'spin_buried_vol': '38.599518', 'ionization_energy': '2.3264482021331787', 'electron_affinity': '0.18743491172790527', 'bde': '82.27629', 'bde_diff': '15.192055'}"
+C(#C[C]1NO1)OOOc1c2n[nH]c1-2,145.4235168354852,"{'max_spin': '0.2662033', 'spin_buried_vol': '34.570457', 'ionization_energy': '0.9637100100517273', 'electron_affinity': '-0.39114323258399963', 'bde': '95.1375', 'bde_diff': '-16.009949'}"
+[O]N=CC=C1OC(=O)N1O,88.80334089483536,"{'max_spin': '0.4736811', 'spin_buried_vol': '20.74184', 'ionization_energy': '1.443185567855835', 'electron_affinity': '0.215562641620636', 'bde': '81.75654', 'bde_diff': '-1.274025'}"
+N=C[N]C1=C2C#CN=C=C21,67.9647251367569,"{'max_spin': '0.39258546', 'spin_buried_vol': '37.593998', 'ionization_energy': '1.4774975776672363', 'electron_affinity': '1.0262585878372192', 'bde': '91.47404', 'bde_diff': '5.79776'}"
+O=NC12[N]ONC3=C1C32,156.35338244267874,"{'max_spin': '0.2502159', 'spin_buried_vol': '38.49689', 'ionization_energy': '0.8300906419754028', 'electron_affinity': '-0.17366865277290344', 'bde': '78.67613', 'bde_diff': '-11.148758'}"
+[O]ONC=CO,72.9464896065848,"{'max_spin': '0.5341729', 'spin_buried_vol': '21.27726', 'ionization_energy': '1.8684731721878052', 'electron_affinity': '0.12712150812149048', 'bde': '85.24506', 'bde_diff': '-17.269295'}"
+C#CC([O])=O,65.52346765995026,"{'max_spin': '0.6899745', 'spin_buried_vol': '25.022192', 'ionization_energy': '3.6019985675811768', 'electron_affinity': '2.297159433364868', 'bde': '112.56451', 'bde_diff': '19.230446'}"
+[CH2]COC(=C)NO,55.25113880634308,"{'max_spin': '0.91646713', 'spin_buried_vol': '26.074495', 'ionization_energy': '0.9153646230697632', 'electron_affinity': '-1.1311439275741577', 'bde': '101.42567', 'bde_diff': '-32.65422'}"
+[O]NC(N=C=O)=NNO,154.05584836006165,"{'max_spin': '0.2848791', 'spin_buried_vol': '41.189007', 'ionization_energy': '0.9743369221687317', 'electron_affinity': '-0.17385736107826233', 'bde': '82.770454', 'bde_diff': '-12.914963'}"
+[CH]=NC=C(N)N,33.78289341926575,"{'max_spin': '0.8202919', 'spin_buried_vol': '24.797487', 'ionization_energy': '-0.6509610414505005', 'electron_affinity': '-0.9606850743293762', 'bde': '95.939964', 'bde_diff': '-19.846535'}"
+N#CN([O])OO,97.11965300355641,"{'max_spin': '0.4373228', 'spin_buried_vol': '29.496605', 'ionization_energy': '2.2159712314605713', 'electron_affinity': '0.577387809753418', 'bde': '77.890976', 'bde_diff': '11.721268'}"
+CC(=O)ON=[N],109.30463325977324,"{'max_spin': '0.774846', 'spin_buried_vol': '21.042358', 'ionization_energy': '1.0747082233428955', 'electron_affinity': '-0.5532912015914917', 'bde': '74.358734', 'bde_diff': '22.777763'}"
+C=C1OOOn2c3c(C(=O)N[NH])c1[nH]n1oc3nc21,104.82147624662943,"{'max_spin': '0.46084866', 'spin_buried_vol': '28.973791', 'ionization_energy': '1.11197030544281', 'electron_affinity': '-0.5348758101463318', 'bde': '84.92277', 'bde_diff': '-5.048546'}"
+CC(=NN=O)NC#C[O],136.8942712375096,"{'max_spin': '0.25250775', 'spin_buried_vol': '35.34078', 'ionization_energy': '1.2422730922698975', 'electron_affinity': '0.19216522574424744', 'bde': '66.36069', 'bde_diff': '15.791779'}"
+N=NC1=CN=[C]1,107.04031960453304,"{'max_spin': '0.4814708', 'spin_buried_vol': '32.94122', 'ionization_energy': '1.2307546138763428', 'electron_affinity': '0.15019434690475464', 'bde': '102.67007', 'bde_diff': '-40.381786'}"
+CN[N]N(N=NN(O)C(=O)C(=O)N=C(C#N)C#N)OC,153.35984582560403,"{'max_spin': '0.55098706', 'spin_buried_vol': '41.867516', 'ionization_energy': '0.6310557126998901', 'electron_affinity': '-0.40556076169013977', 'bde': '68.51941', 'bde_diff': '7.3549423'}"
+CN(C=O)C(O)=C=[N],138.59120655059814,"{'max_spin': '0.5079492', 'spin_buried_vol': '43.651665', 'ionization_energy': '0.5863917469978333', 'electron_affinity': '-0.8276242613792419', 'bde': '62.954865', 'bde_diff': '6.766823'}"
+CCN1C(=O)C1=C[N]N=O,95.27805594035557,"{'max_spin': '0.28912866', 'spin_buried_vol': '45.41183', 'ionization_energy': '1.1829885244369507', 'electron_affinity': '0.7252964973449707', 'bde': '85.4244', 'bde_diff': '9.723366'}"
+CCC1=C(C)[CH]C1,91.57453083992004,"{'max_spin': '0.40717065', 'spin_buried_vol': '36.933064', 'ionization_energy': '-0.19133318960666656', 'electron_affinity': '-1.7675707340240479', 'bde': '90.50005', 'bde_diff': '-7.358917'}"
+N#CC(=O)C1=NN2C(=C=C(O[O])OON(O)N=N)N2O1,81.17420780658722,"{'max_spin': '0.5044789', 'spin_buried_vol': '31.398151', 'ionization_energy': '2.1840591430664062', 'electron_affinity': '0.7564496994018555', 'bde': '85.97039', 'bde_diff': '-11.046982'}"
+NN1C2=NC3=C[CH]N1ON3N=C2N=O,124.57474368810654,"{'max_spin': '0.30915073', 'spin_buried_vol': '40.03228', 'ionization_energy': '0.3593333959579468', 'electron_affinity': '-0.3573859632015228', 'bde': '75.41668', 'bde_diff': '0.0'}"
+[N]=C(O)C1(O)OC1=C=O,102.55543419292994,"{'max_spin': '0.759346', 'spin_buried_vol': '29.07939', 'ionization_energy': '1.2098621129989624', 'electron_affinity': '-0.1291525959968567', 'bde': '100.515366', 'bde_diff': '-1.5287247'}"
+[O]C(N=O)N=C1C#CON(n2nno2)O1,99.85717185054507,"{'max_spin': '0.33412534', 'spin_buried_vol': '31.367752', 'ionization_energy': '0.9966541528701782', 'electron_affinity': '0.22150692343711853', 'bde': '105.12631', 'bde_diff': '-42.4618'}"
+NC(N=O)C1=C[N]1,123.69138840266636,"{'max_spin': '0.5425318', 'spin_buried_vol': '29.569704', 'ionization_energy': '0.5816505551338196', 'electron_affinity': '-0.6898312568664551', 'bde': '64.67942', 'bde_diff': '-5.7668304'}"
+C=C1N=C1[N]ON,109.60917513711114,"{'max_spin': '0.3276059', 'spin_buried_vol': '29.590086', 'ionization_energy': '1.3808494806289673', 'electron_affinity': '0.26743409037590027', 'bde': '78.94058', 'bde_diff': '6.867447'}"
+C[CH]C,36.253955245018005,"{'max_spin': '0.8696106', 'spin_buried_vol': '29.734486', 'ionization_energy': '0.19642144441604614', 'electron_affinity': '-1.955257534980774', 'bde': '96.545395', 'bde_diff': '0.0'}"
+C#CC(=[C]N)c1c(N(N=NC)ON)c1=O,72.34156591764518,"{'max_spin': '0.8220119', 'spin_buried_vol': '40.539295', 'ionization_energy': '0.26950785517692566', 'electron_affinity': '0.10290659219026566', 'bde': '106.70312', 'bde_diff': '-23.20652'}"
+[CH2]C1C2=C(N(C)C=O)N21,48.690115213394165,"{'max_spin': '0.7097415', 'spin_buried_vol': '34.17719', 'ionization_energy': '0.06030366197228432', 'electron_affinity': '-0.7409077882766724', 'bde': '97.6813', 'bde_diff': '-3.005394'}"
+N#CC1(C(O)O)C2=N[C](OC=N)C21,75.35938709122794,"{'max_spin': '0.59618765', 'spin_buried_vol': '48.046963', 'ionization_energy': '0.26669809222221375', 'electron_affinity': '-0.5501964688301086', 'bde': '93.98897', 'bde_diff': '1.2862015'}"
+NC(=C=N[O])C(=O)C1=C=C=N1,94.17927691766195,"{'max_spin': '0.6655303', 'spin_buried_vol': '32.985332', 'ionization_energy': '1.2969733476638794', 'electron_affinity': '0.17744413018226624', 'bde': '82.68166', 'bde_diff': '15.538826'}"
+[CH2]C=CC,70.7586772782462,"{'max_spin': '0.43899655', 'spin_buried_vol': '26.246141', 'ionization_energy': '0.5369820594787598', 'electron_affinity': '-1.4023432731628418', 'bde': '86.40659', 'bde_diff': '0.0'}"
+CN=C=C(C#N)C1=NC1(CN=O)OC1=[C]O1,87.68560670103346,"{'max_spin': '0.44840556', 'spin_buried_vol': '30.262354', 'ionization_energy': '1.2603504657745361', 'electron_affinity': '0.38277575373649597', 'bde': '76.98409', 'bde_diff': '-12.621254'}"
+C=N[C]=CC,50.743660603250774,"{'max_spin': '0.8103241', 'spin_buried_vol': '35.102592', 'ionization_energy': '-0.6125898361206055', 'electron_affinity': '-0.559198796749115', 'bde': '104.659584', 'bde_diff': '-22.54358'}"
+N=C1[CH]C2=NC(=C1OO)O2,88.60824011904852,"{'max_spin': '0.40136203', 'spin_buried_vol': '34.895493', 'ionization_energy': '1.9113787412643433', 'electron_affinity': '0.26155826449394226', 'bde': '87.91931', 'bde_diff': '-3.806221'}"
+CC(=[N])ON(N=O)N1N2OC(N)(O)C13C(N=O)=C3C2=O,50.65256190299987,"{'max_spin': '0.755719', 'spin_buried_vol': '33.212082', 'ionization_energy': '1.8161152601242065', 'electron_affinity': '0.8840019106864929', 'bde': '97.27286', 'bde_diff': '-1.4952011'}"
+C=C(O)C=C([O])ON,112.388486332127,"{'max_spin': '0.40256542', 'spin_buried_vol': '29.313023', 'ionization_energy': '1.6838606595993042', 'electron_affinity': '0.028061576187610626', 'bde': '59.591446', 'bde_diff': '15.720177'}"
+[NH]N1OC2=C3N=NN(CC1=O)CN(O3)O2,131.88592356443405,"{'max_spin': '0.4491121', 'spin_buried_vol': '29.341528', 'ionization_energy': '0.8467400074005127', 'electron_affinity': '-0.37016892433166504', 'bde': '84.86612', 'bde_diff': '-3.5356674'}"
+[O]C1C(=O)C2=CC1=NON2,52.455603701727725,"{'max_spin': '0.7058491', 'spin_buried_vol': '32.672203', 'ionization_energy': '1.8693164587020874', 'electron_affinity': '0.9386084675788879', 'bde': '104.356316', 'bde_diff': '-36.35692'}"
+CN=C=NN=[N],86.4574943780899,"{'max_spin': '0.67780465', 'spin_buried_vol': '20.347727', 'ionization_energy': '0.8129829168319702', 'electron_affinity': '-1.0809749364852905', 'bde': '71.71824', 'bde_diff': '19.745438'}"
+CN=C1ON1[O],76.77884125709537,"{'max_spin': '0.6507529', 'spin_buried_vol': '24.771723', 'ionization_energy': '2.1941750049591064', 'electron_affinity': '0.6586740612983704', 'bde': '80.78806', 'bde_diff': '9.5082245'}"
+[CH2]ONOC(=C=O)N(C)O,61.57132399082184,"{'max_spin': '0.8082296', 'spin_buried_vol': '26.982805', 'ionization_energy': '0.05164602771401405', 'electron_affinity': '-1.2509421110153198', 'bde': '95.47349', 'bde_diff': '-26.366447'}"
+[NH]ON(N)C(N)=O,34.030871748924255,"{'max_spin': '0.8699854', 'spin_buried_vol': '27.530142', 'ionization_energy': '1.782569169998169', 'electron_affinity': '-0.8346796035766602', 'bde': '87.20566', 'bde_diff': '-5.9720535'}"
+[NH]C1=C(N2N=N2)O1,113.80504609857286,"{'max_spin': '0.7048022', 'spin_buried_vol': '38.48413', 'ionization_energy': '1.2180970907211304', 'electron_affinity': '0.07422076910734177', 'bde': '88.769485', 'bde_diff': '0.0'}"
+C[CH]C(O)=CC#N,92.88410395383832,"{'max_spin': '0.4122391', 'spin_buried_vol': '39.7974', 'ionization_energy': '1.295353651046753', 'electron_affinity': '-0.46905261278152466', 'bde': '84.8693', 'bde_diff': '-0.48321533'}"
+OC#C[CH]O,54.178537249565146,"{'max_spin': '0.55027825', 'spin_buried_vol': '27.308113', 'ionization_energy': '-0.11366149038076401', 'electron_affinity': '-0.8768835663795471', 'bde': '82.16418', 'bde_diff': '-11.613098'}"
+C=C([O])C=c1c(=C)c1=O,76.00091264929092,"{'max_spin': '0.6875938', 'spin_buried_vol': '31.77745', 'ionization_energy': '1.8032342195510864', 'electron_affinity': '0.2957664132118225', 'bde': '82.96964', 'bde_diff': '24.041122'}"
+C=CN[O],79.55672707727977,"{'max_spin': '0.34843966', 'spin_buried_vol': '21.620872', 'ionization_energy': '1.3762784004211426', 'electron_affinity': '-0.6133268475532532', 'bde': '69.3041', 'bde_diff': '3.8829117'}"
+C[C](C)C=O,113.26169238771709,"{'max_spin': '0.63198745', 'spin_buried_vol': '39.97413', 'ionization_energy': '1.2584298849105835', 'electron_affinity': '-0.3375288248062134', 'bde': '83.4661', 'bde_diff': '4.7543793'}"
+ON=C(O)N1N=C2OC34C[C]5ON5C5=C(N3)C14N=C2O5,125.94252682583672,"{'max_spin': '0.5155092', 'spin_buried_vol': '37.936577', 'ionization_energy': '0.8505695462226868', 'electron_affinity': '-0.1613902747631073', 'bde': '101.70057', 'bde_diff': '-22.378288'}"
+C=[C]NOC1(N=N)C#C1,99.33529061079025,"{'max_spin': '0.3846945', 'spin_buried_vol': '43.570015', 'ionization_energy': '0.31015467643737793', 'electron_affinity': '-0.3278605043888092', 'bde': '107.34682', 'bde_diff': '-41.59532'}"
+C=C(C(=O)O)C(=C=N)ONc1[c]n[nH]c1C(=O)NCN,103.63866303648267,"{'max_spin': '0.8545478', 'spin_buried_vol': '39.308643', 'ionization_energy': '1.2507975101470947', 'electron_affinity': '-0.031182177364826202', 'bde': '117.319984', 'bde_diff': '-56.644547'}"
+N[C]=C=C(O)N1C=C1,69.40269881486893,"{'max_spin': '0.43838653', 'spin_buried_vol': '41.322025', 'ionization_energy': '-0.7357942461967468', 'electron_affinity': '-1.0753315687179565', 'bde': '83.993416', 'bde_diff': '-1.8963318'}"
+C=C(C=N)[N]N,117.67683609042848,"{'max_spin': '0.45236093', 'spin_buried_vol': '32.576645', 'ionization_energy': '0.4553702175617218', 'electron_affinity': '-1.0617731809616089', 'bde': '75.364365', 'bde_diff': '5.0996857'}"
+N#CC([O])=C(N)O,161.03597859825408,"{'max_spin': '0.4261069', 'spin_buried_vol': '37.81347', 'ionization_energy': '0.6822599768638611', 'electron_affinity': '-0.4315730929374695', 'bde': '70.30146', 'bde_diff': '0.9739685'}"
+NC(=O)N=C(OO)N([O])O,134.72508472204208,"{'max_spin': '0.45668414', 'spin_buried_vol': '32.55929', 'ionization_energy': '1.374684453010559', 'electron_affinity': '0.04149680584669113', 'bde': '69.4826', 'bde_diff': '0.0'}"
+[O]NOC(=C=CO)c1nc1=O,106.25311176265988,"{'max_spin': '0.3201652', 'spin_buried_vol': '31.616455', 'ionization_energy': '1.3198240995407104', 'electron_affinity': '0.30356910824775696', 'bde': '73.46621', 'bde_diff': '2.176628'}"
+O=C1ONC[N]N1O,143.13362047501974,"{'max_spin': '0.69138664', 'spin_buried_vol': '37.261147', 'ionization_energy': '1.0527702569961548', 'electron_affinity': '-0.4566269814968109', 'bde': '77.121414', 'bde_diff': '0.37724304'}"
+O=NN=C=COC[C]1C#C1,65.54019057750702,"{'max_spin': '0.396102', 'spin_buried_vol': '35.34529', 'ionization_energy': '-0.17831352353096008', 'electron_affinity': '-1.0167289972305298', 'bde': '105.31919', 'bde_diff': '-15.314888'}"
+C#C[C](O)CN,92.24997913837434,"{'max_spin': '0.5502085', 'spin_buried_vol': '39.811703', 'ionization_energy': '0.04081681743264198', 'electron_affinity': '-1.1416741609573364', 'bde': '82.01368', 'bde_diff': '11.16777'}"
+[C]1=NN1,72.20391637086868,"{'max_spin': '0.46512398', 'spin_buried_vol': '20.460115', 'ionization_energy': '1.953511357307434', 'electron_affinity': '0.5910412669181824', 'bde': '98.39354', 'bde_diff': '-26.6734'}"
+N#C[CH]O,64.80867964880807,"{'max_spin': '0.5336113', 'spin_buried_vol': '26.383982', 'ionization_energy': '1.1756842136383057', 'electron_affinity': '-0.761647641658783', 'bde': '84.86048', 'bde_diff': '0.0'}"
+C[C](N)N=O,142.78843109948292,"{'max_spin': '0.44548944', 'spin_buried_vol': '24.34471', 'ionization_energy': '0.9843202829360962', 'electron_affinity': '-0.4376845061779022', 'bde': '62.411076', 'bde_diff': '37.144688'}"
+CNN=C(C)NC(=C=NNO)OC(=O)C(=O)[N]C=NN,84.03182089328766,"{'max_spin': '0.29492968', 'spin_buried_vol': '23.778305', 'ionization_energy': '1.0234472751617432', 'electron_affinity': '0.7060182690620422', 'bde': '94.25095', 'bde_diff': '-22.216202'}"
+CN[O],87.14593749386923,"{'max_spin': '0.49994928', 'spin_buried_vol': '23.654093', 'ionization_energy': '1.190766453742981', 'electron_affinity': '-1.024341344833374', 'bde': '71.68196', 'bde_diff': '7.4675903'}"
+NC=C[CH]O,84.9006298014096,"{'max_spin': '0.38168374', 'spin_buried_vol': '31.301321', 'ionization_energy': '-1.1315773725509644', 'electron_affinity': '-2.099618911743164', 'bde': '79.704636', 'bde_diff': '0.0'}"
+CN=C[C]=NONC1=C(N=O)O1,74.67531861577716,"{'max_spin': '0.7462294', 'spin_buried_vol': '35.31961', 'ionization_energy': '0.7728943228721619', 'electron_affinity': '0.301106333732605', 'bde': '108.74935', 'bde_diff': '-32.17536'}"
+CON([O])C1=C(O)OOO1,136.76925940173012,"{'max_spin': '0.4279113', 'spin_buried_vol': '35.517406', 'ionization_energy': '0.5749013423919678', 'electron_affinity': '-0.32823988795280457', 'bde': '72.671524', 'bde_diff': '-12.671852'}"
+NN=CC(ON)=C1[C]=C=N1,98.52279379325253,"{'max_spin': '0.53101754', 'spin_buried_vol': '28.293938', 'ionization_energy': '0.638805627822876', 'electron_affinity': '0.11338915675878525', 'bde': '114.79202', 'bde_diff': '-30.329834'}"
+N#COC(=O)C1=C=[C]N1,59.59685524020876,"{'max_spin': '0.77826643', 'spin_buried_vol': '34.491028', 'ionization_energy': '1.4128323793411255', 'electron_affinity': '0.39865365624427795', 'bde': '109.33805', 'bde_diff': '-30.905083'}"
+C=CC=C(N=O)N[O],114.96217047316688,"{'max_spin': '0.2997116', 'spin_buried_vol': '34.287003', 'ionization_energy': '1.5329777002334595', 'electron_affinity': '-0.4238330125808716', 'bde': '74.28834', 'bde_diff': '3.2504807'}"
+[NH]C1=C(N=O)N=C(C=C=C=N)N2C#CC2=C=N1,128.16245006663456,"{'max_spin': '0.30446687', 'spin_buried_vol': '23.520746', 'ionization_energy': '1.28435480594635', 'electron_affinity': '0.16357141733169556', 'bde': '74.53575', 'bde_diff': '0.0'}"
+CC1=[C]C1,126.56342775481087,"{'max_spin': '0.5070461', 'spin_buried_vol': '29.444588', 'ionization_energy': '1.106935977935791', 'electron_affinity': '-0.028970159590244293', 'bde': '108.71485', 'bde_diff': '-22.308777'}"
+ON=C=C1[N]N(OO)CO1,134.31676542758942,"{'max_spin': '0.63743514', 'spin_buried_vol': '41.188522', 'ionization_energy': '0.7444721460342407', 'electron_affinity': '-0.1138615682721138', 'bde': '67.48823', 'bde_diff': '11.465927'}"
+CC(O)N=[C]C#N,100.10857042244501,"{'max_spin': '0.5606982', 'spin_buried_vol': '36.61', 'ionization_energy': '0.5376458168029785', 'electron_affinity': '-0.12274392694234848', 'bde': '96.34599', 'bde_diff': '-24.449959'}"
+CCn1on1C(=C=O)N(C)[O],104.02832692010062,"{'max_spin': '0.20925981', 'spin_buried_vol': '33.577488', 'ionization_energy': '0.13115578889846802', 'electron_affinity': '-0.8073732852935791', 'bde': '71.52496', 'bde_diff': '20.307594'}"
+N=NO[C]=O,78.66304522752762,"{'max_spin': '0.7067229', 'spin_buried_vol': '26.129757', 'ionization_energy': '0.8189029693603516', 'electron_affinity': '0.19655194878578186', 'bde': '98.245415', 'bde_diff': '-23.928864'}"
+N=c1c(O)c1[N]O,110.38453882932662,"{'max_spin': '0.64094496', 'spin_buried_vol': '30.072866', 'ionization_energy': '1.322196125984192', 'electron_affinity': '-0.3791206181049347', 'bde': '76.4742', 'bde_diff': '-4.654358'}"
+C[N]c1c(C)c1=O,92.46884831360407,"{'max_spin': '0.52111727', 'spin_buried_vol': '33.515663', 'ionization_energy': '1.8065822124481201', 'electron_affinity': '0.1978992223739624', 'bde': '94.370255', 'bde_diff': '-2.5979385'}"
+[CH]=CN(O)N=C=O,71.50769533429826,"{'max_spin': '0.789459', 'spin_buried_vol': '27.770039', 'ionization_energy': '1.5186331272125244', 'electron_affinity': '-0.22140121459960938', 'bde': '111.28695', 'bde_diff': '-38.52353'}"
+N=C1O[C]1N,65.9344705598695,"{'max_spin': '0.7126126', 'spin_buried_vol': '30.394686', 'ionization_energy': '-0.2993491590023041', 'electron_affinity': '-0.4190761148929596', 'bde': '95.35184', 'bde_diff': '-2.2723007'}"
+[O]C12ON3N=C=NN(O)N=NCN=C(OO)ON1ON32,63.66767627000809,"{'max_spin': '0.44775876', 'spin_buried_vol': '36.055614', 'ionization_energy': '1.578853964805603', 'electron_affinity': '0.7830779552459717', 'bde': '112.41037', 'bde_diff': '-44.05829'}"
+[CH2]C(=O)OC=NON,42.64092512641635,"{'max_spin': '0.7996852', 'spin_buried_vol': '27.131454', 'ionization_energy': '2.295772075653076', 'electron_affinity': '0.26539185643196106', 'bde': '96.82696', 'bde_diff': '-12.307762'}"
+N=NOC1(N=C=C2C#C2)[N]O1,120.6006528394563,"{'max_spin': '0.705956', 'spin_buried_vol': '28.817526', 'ionization_energy': '0.812190055847168', 'electron_affinity': '-0.4792936146259308', 'bde': '80.0367', 'bde_diff': '-5.117935'}"
+CC(C)(N)C12C=[C]C13N=C32,99.1876328012773,"{'max_spin': '0.6637771', 'spin_buried_vol': '35.902264', 'ionization_energy': '1.3427430391311646', 'electron_affinity': '0.11624056845903397', 'bde': '110.183754', 'bde_diff': '-10.852722'}"
+CC1=C([N]O)NC12N=N2,161.594752567155,"{'max_spin': '0.41553923', 'spin_buried_vol': '44.612354', 'ionization_energy': '0.681082010269165', 'electron_affinity': '-0.49757930636405945', 'bde': '73.42569', 'bde_diff': '-3.6808548'}"
+N=C(N)N([O])O,144.33308785302296,"{'max_spin': '0.3944794', 'spin_buried_vol': '29.466608', 'ionization_energy': '1.2271558046340942', 'electron_affinity': '-0.2981632351875305', 'bde': '66.6629', 'bde_diff': '0.0'}"
+CCC(=N)N1ON2OC2=C=C=C[N]C1=O,84.95289593083518,"{'max_spin': '0.5450578', 'spin_buried_vol': '39.450275', 'ionization_energy': '2.0139453411102295', 'electron_affinity': '0.9182272553443909', 'bde': '85.8584', 'bde_diff': '2.1714783'}"
+[O]C=C(O)O,138.88101152011325,"{'max_spin': '0.42048413', 'spin_buried_vol': '32.62043', 'ionization_energy': '0.6354528665542603', 'electron_affinity': '-0.5953419804573059', 'bde': '71.26722', 'bde_diff': '-7.0959625'}"
+N#C[N]C#CN1C=N1,116.2475597858429,"{'max_spin': '0.2745651', 'spin_buried_vol': '29.975815', 'ionization_energy': '2.0237386226654053', 'electron_affinity': '0.7474471926689148', 'bde': '75.66005', 'bde_diff': '22.725784'}"
+[CH2]C(O)N(C=O)N=CN=O,57.55719817536218,"{'max_spin': '0.863984', 'spin_buried_vol': '34.12228', 'ionization_energy': '1.552683711051941', 'electron_affinity': '-0.4614149034023285', 'bde': '101.575966', 'bde_diff': '-15.399124'}"
+[CH2]C1=CO1,90.68232585702624,"{'max_spin': '0.75932115', 'spin_buried_vol': '26.708406', 'ionization_energy': '0.8034753799438477', 'electron_affinity': '-0.5985602140426636', 'bde': '86.77873', 'bde_diff': '-8.46711'}"
+N#CC1=C2C3=CC4=C=C(OC([O])(ON)N4OO1)N32,53.23315763473511,"{'max_spin': '0.72629', 'spin_buried_vol': '39.547657', 'ionization_energy': '1.5660977363586426', 'electron_affinity': '1.0031005144119263', 'bde': '114.10107', 'bde_diff': '-29.588737'}"
+CCC1([N]OO)OC1=O,108.66307912554062,"{'max_spin': '0.65520334', 'spin_buried_vol': '44.669594', 'ionization_energy': '1.7490142583847046', 'electron_affinity': '0.2092728614807129', 'bde': '80.60075', 'bde_diff': '2.8583145'}"
+N#CC(=C=NC(=O)N=O)N(C#N)C(=C=N)[N]O,110.9047260284424,"{'max_spin': '0.51404935', 'spin_buried_vol': '36.737503', 'ionization_energy': '1.0832033157348633', 'electron_affinity': '0.18261465430259705', 'bde': '81.02448', 'bde_diff': '-13.98307'}"
+C#C[N]C=O,84.09028623785291,"{'max_spin': '0.42679805', 'spin_buried_vol': '31.289968', 'ionization_energy': '3.0691609382629395', 'electron_affinity': '1.4778029918670654', 'bde': '93.45751', 'bde_diff': '2.081665'}"
+CC(=O)C#CC1=C(C)OC1(C[O])OO,58.14925166538783,"{'max_spin': '0.80168873', 'spin_buried_vol': '32.152294', 'ionization_energy': '1.7212826013565063', 'electron_affinity': '0.6878562569618225', 'bde': '106.41782', 'bde_diff': '-21.303505'}"
+C=CN=[N],58.01891756057738,"{'max_spin': '0.7425091', 'spin_buried_vol': '21.193516', 'ionization_energy': '0.1054459884762764', 'electron_affinity': '-1.7690728902816772', 'bde': '63.053562', 'bde_diff': '43.678974'}"
+C#CO[C]=O,65.00017154216766,"{'max_spin': '0.7236009', 'spin_buried_vol': '26.180218', 'ionization_energy': '1.0571610927581787', 'electron_affinity': '0.4655362665653229', 'bde': '100.9419', 'bde_diff': '25.727898'}"
+CN=C(N=[N])ON,78.26031024115426,"{'max_spin': '0.71751076', 'spin_buried_vol': '26.216166', 'ionization_energy': '0.5039170384407043', 'electron_affinity': '-1.6500229835510254', 'bde': '69.33188', 'bde_diff': '17.341171'}"
+NC1=N[N]NONO1,98.71984505653381,"{'max_spin': '0.6651324', 'spin_buried_vol': '31.976465', 'ionization_energy': '0.2710713744163513', 'electron_affinity': '-1.0411258935928345', 'bde': '76.40537', 'bde_diff': '-1.6591568'}"
+[N]=NC(=O)C(=C=O)NN,96.75918728964669,"{'max_spin': '0.6282763', 'spin_buried_vol': '26.280792', 'ionization_energy': '0.7932570576667786', 'electron_affinity': '-1.005748987197876', 'bde': '65.52918', 'bde_diff': '11.752647'}"
+C=C[N]O,74.25526082515717,"{'max_spin': '0.494757', 'spin_buried_vol': '23.99311', 'ionization_energy': '1.3908785581588745', 'electron_affinity': '-0.7626338601112366', 'bde': '73.18701', 'bde_diff': '-3.8829117'}"
+CNONC=C(O)[N]O,77.13945800065993,"{'max_spin': '0.45895013', 'spin_buried_vol': '32.405266', 'ionization_energy': '-0.04003393277525902', 'electron_affinity': '-0.7548835873603821', 'bde': '61.381786', 'bde_diff': '-2.4066467'}"
+[O]C(=C=O)N1OC#CN=C=NOOCC1=O,127.51720568111963,"{'max_spin': '0.7380717', 'spin_buried_vol': '34.503796', 'ionization_energy': '1.2707747220993042', 'electron_affinity': '-0.12269783020019531', 'bde': '76.585724', 'bde_diff': '14.812721'}"
+[O]C1OC1OO,63.46292853355408,"{'max_spin': '0.7428676', 'spin_buried_vol': '25.606308', 'ionization_energy': '2.5505621433258057', 'electron_affinity': '1.1543926000595093', 'bde': '97.10134', 'bde_diff': '-9.186554'}"
+CC([O])=O,50.76880194459642,"{'max_spin': '0.8722932', 'spin_buried_vol': '25.522339', 'ionization_energy': '3.653985023498535', 'electron_affinity': '2.0133554935455322', 'bde': '111.875374', 'bde_diff': '-14.699303'}"
+[O]N(C1=NN1C(=O)NO)n1[nH]o1,176.41706879224097,"{'max_spin': '0.2445604', 'spin_buried_vol': '41.723686', 'ionization_energy': '0.9923361539840698', 'electron_affinity': '-0.09559693932533264', 'bde': '73.60676', 'bde_diff': '4.8602676'}"
+C=CN[N]C(CNON)=NO,149.08512389659882,"{'max_spin': '0.2510329', 'spin_buried_vol': '37.85026', 'ionization_energy': '0.6996666789054871', 'electron_affinity': '-0.8105455636978149', 'bde': '76.990265', 'bde_diff': '-1.4589233'}"
+O=C1[CH]O1,65.80388328858785,"{'max_spin': '0.7294023', 'spin_buried_vol': '25.107536', 'ionization_energy': '1.5271559953689575', 'electron_affinity': '0.2964463531970978', 'bde': '102.36455', 'bde_diff': '0.0'}"
+C=NN=CC(=C=C(N)C(C#N)([N]O)NO)NN,91.35289279052188,"{'max_spin': '0.75834763', 'spin_buried_vol': '45.321842', 'ionization_energy': '1.2604103088378906', 'electron_affinity': '-0.4561636745929718', 'bde': '84.19816', 'bde_diff': '-12.511589'}"
+C#CC#CN([O])NN=C,101.57951972314291,"{'max_spin': '0.5057624', 'spin_buried_vol': '30.094423', 'ionization_energy': '1.3988176584243774', 'electron_affinity': '0.28070124983787537', 'bde': '78.554726', 'bde_diff': '4.9237976'}"
+N[C]=CNO,42.29003465175629,"{'max_spin': '0.7656277', 'spin_buried_vol': '30.571419', 'ionization_energy': '-0.6316747069358826', 'electron_affinity': '-0.7997316122055054', 'bde': '105.2071', 'bde_diff': '-38.22467'}"
+C[CH]C(C)=CC,69.13673228025436,"{'max_spin': '0.40199962', 'spin_buried_vol': '39.236713', 'ionization_energy': '0.10373460501432419', 'electron_affinity': '-1.753389835357666', 'bde': '84.954506', 'bde_diff': '0.0'}"
+[NH]C1=CC#C1,127.3827817780631,"{'max_spin': '0.39092493', 'spin_buried_vol': '33.061844', 'ionization_energy': '0.8902291059494019', 'electron_affinity': '-0.5729987621307373', 'bde': '80.88307', 'bde_diff': '0.0'}"
+COC(=C=O)N=C1ON1C#C[NH],123.40061818063259,"{'max_spin': '0.3298828', 'spin_buried_vol': '20.354893', 'ionization_energy': '0.9679700136184692', 'electron_affinity': '-0.09773539751768112', 'bde': '85.304214', 'bde_diff': '0.0'}"
+N=NC(=O)N[O],66.89635276794435,"{'max_spin': '0.50243473', 'spin_buried_vol': '23.814926', 'ionization_energy': '2.3389387130737305', 'electron_affinity': '0.38707807660102844', 'bde': '78.47916', 'bde_diff': '-13.174362'}"
+C#CC1ON2C3=C=C([N]3)N3NCC32O1,124.28745511387075,"{'max_spin': '0.9675378', 'spin_buried_vol': '37.763176', 'ionization_energy': '1.002020001411438', 'electron_affinity': '0.026275746524333954', 'bde': '73.43471', 'bde_diff': '4.289154'}"
+[O]CC=NC1=C=C2C3OC(=NC24ON4C3=O)N=CO1,52.25308179855345,"{'max_spin': '0.569222', 'spin_buried_vol': '24.026814', 'ionization_energy': '1.25425124168396', 'electron_affinity': '0.689669668674469', 'bde': '104.830894', 'bde_diff': '-31.219452'}"
+[CH2]NON(N)NC(C)=C=N,33.75170314311981,"{'max_spin': '0.85092694', 'spin_buried_vol': '26.29805', 'ionization_energy': '-0.8495157957077026', 'electron_affinity': '-1.402039647102356', 'bde': '95.21491', 'bde_diff': '-33.95398'}"
+[N]=NN=NN1OC2=C(ON=O)C(=N2)C#CN=NC1=O,120.86766624450684,"{'max_spin': '0.4724064', 'spin_buried_vol': '19.487986', 'ionization_energy': '1.3615808486938477', 'electron_affinity': '-0.05240675061941147', 'bde': '70.88202', 'bde_diff': '30.0'}"
+Cc1[c]c1=O,90.53917905262539,"{'max_spin': '0.38483748', 'spin_buried_vol': '29.74888', 'ionization_energy': '1.735395073890686', 'electron_affinity': '0.26969972252845764', 'bde': '95.98034', 'bde_diff': '-3.4683838'}"
+C#CC=[C]c1c2n3c(c1=NN=C=C=N2)=C=NN1C(=O)N13,138.7555718187775,"{'max_spin': '0.41815248', 'spin_buried_vol': '47.479027', 'ionization_energy': '1.0710322856903076', 'electron_affinity': '0.07398004084825516', 'bde': '102.684326', 'bde_diff': '-2.246231'}"
+CO[N]C#CNO,129.3160820858819,"{'max_spin': '0.48379022', 'spin_buried_vol': '32.687016', 'ionization_energy': '0.5388200283050537', 'electron_affinity': '-0.5239741802215576', 'bde': '72.621155', 'bde_diff': '-2.6395493'}"
+NC(N=O)=C1[C]2OC(N=O)=C1O2,122.2349338872092,"{'max_spin': '0.5854025', 'spin_buried_vol': '39.69885', 'ionization_energy': '1.2064753770828247', 'electron_affinity': '0.05993358790874481', 'bde': '95.487724', 'bde_diff': '-4.5686874'}"
+CN=CN([O])C(=O)C#N,77.66788459675654,"{'max_spin': '0.40940425', 'spin_buried_vol': '33.70949', 'ionization_energy': '2.3623361587524414', 'electron_affinity': '0.6218436360359192', 'bde': '81.66211', 'bde_diff': '6.1912766'}"
+O=C=[C]N=NN=O,63.12732135398046,"{'max_spin': '0.4302899', 'spin_buried_vol': '29.346388', 'ionization_energy': '1.267242670059204', 'electron_affinity': '0.8370466232299805', 'bde': '96.22371', 'bde_diff': '30.0'}"
+[CH2]N1NOC2(O)CN1C(=NO)C2=O,60.771889328956604,"{'max_spin': '0.54685134', 'spin_buried_vol': '38.114456', 'ionization_energy': '-0.36456748843193054', 'electron_affinity': '-1.073459267616272', 'bde': '96.42965', 'bde_diff': '-22.91542'}"
+CN([O])C(C=O)=CN,115.1705214381218,"{'max_spin': '0.36886206', 'spin_buried_vol': '33.613625', 'ionization_energy': '0.2558942139148712', 'electron_affinity': '-0.9038214087486267', 'bde': '66.34912', 'bde_diff': '21.082298'}"
+[O]N1CC1=CO,127.43171209948405,"{'max_spin': '0.59357053', 'spin_buried_vol': '27.482082', 'ionization_energy': '1.1550278663635254', 'electron_affinity': '-0.13729971647262573', 'bde': '80.05074', 'bde_diff': '-5.1020203'}"
+[CH2]C(N)=NC#CN=O,100.38377167497362,"{'max_spin': '0.38058907', 'spin_buried_vol': '30.700365', 'ionization_energy': '1.7720133066177368', 'electron_affinity': '0.18223673105239868', 'bde': '94.18798', 'bde_diff': '0.0'}"
+N[N]C#CN=NCO,133.34098786115646,"{'max_spin': '0.31469366', 'spin_buried_vol': '22.612648', 'ionization_energy': '0.8292577266693115', 'electron_affinity': '-0.6030117869377136', 'bde': '68.59042', 'bde_diff': '2.6633682'}"
+[N]=NC(O)=NOc1nc1=NN,116.39822781937463,"{'max_spin': '0.30273303', 'spin_buried_vol': '38.48811', 'ionization_energy': '0.18657857179641724', 'electron_affinity': '-0.8651912808418274', 'bde': '70.50269', 'bde_diff': '16.175652'}"
+N=C1OC(=O)N1N([CH]NO)N=O,67.09240764379501,"{'max_spin': '0.40793136', 'spin_buried_vol': '37.488976', 'ionization_energy': '-0.03640099987387657', 'electron_affinity': '-0.7018287181854248', 'bde': '88.778435', 'bde_diff': '-16.479774'}"
+[O]N1OC#CO1,111.23927635805947,"{'max_spin': '0.36618894', 'spin_buried_vol': '32.68053', 'ionization_energy': '1.2516283988952637', 'electron_affinity': '0.23951059579849243', 'bde': '78.5774', 'bde_diff': '30.0'}"
+C#CC(N[O])=C1NCOO1,114.25924654517854,"{'max_spin': '0.4739046', 'spin_buried_vol': '26.709671', 'ionization_energy': '0.4882848560810089', 'electron_affinity': '-0.6307631731033325', 'bde': '67.67512', 'bde_diff': '3.9477386'}"
+NNN=NC(=O)N([N]N=O)N=O,49.63527327775957,"{'max_spin': '0.41849098', 'spin_buried_vol': '20.504557', 'ionization_energy': '1.4422242641448975', 'electron_affinity': '0.7733908295631409', 'bde': '83.318596', 'bde_diff': '-3.6130066'}"
+[C]#CC(=O)N=C=C=C=O,30.708117485046387,"{'max_spin': '0.8441882', 'spin_buried_vol': '22.917528', 'ionization_energy': '2.346903085708618', 'electron_affinity': '1.7803298234939575', 'bde': '131.90555', 'bde_diff': '30.0'}"
+C=C(C[O])C(=C=O)C1(C#N)OC1(C)N=N,46.28788249833242,"{'max_spin': '0.89146006', 'spin_buried_vol': '36.05791', 'ionization_energy': '1.271838903427124', 'electron_affinity': '0.6030226349830627', 'bde': '104.319046', 'bde_diff': '-37.57495'}"
+O=NC1[C]=N1,86.76296520233154,"{'max_spin': '0.3418994', 'spin_buried_vol': '28.857935', 'ionization_energy': '2.2534542083740234', 'electron_affinity': '0.9053065180778503', 'bde': '101.422585', 'bde_diff': '-26.785416'}"
+N=C([O])N=NC=NN,45.810157775878906,"{'max_spin': '0.6618576', 'spin_buried_vol': '28.903038', 'ionization_energy': '1.5339508056640625', 'electron_affinity': '0.7698925733566284', 'bde': '102.97793', 'bde_diff': '-19.559608'}"
+C=C(C([O])N=N)C(C)(OO)C(C#N)=C1N=N1,73.09746263708386,"{'max_spin': '0.64114374', 'spin_buried_vol': '41.502117', 'ionization_energy': '1.7654258012771606', 'electron_affinity': '0.7546688318252563', 'bde': '109.77679', 'bde_diff': '-44.666817'}"
+[CH2]N(O)C(N=N)=NC#N,73.49746131045477,"{'max_spin': '0.46053877', 'spin_buried_vol': '32.491947', 'ionization_energy': '0.3904847800731659', 'electron_affinity': '-0.49871596693992615', 'bde': '93.09698', 'bde_diff': '-25.063492'}"
+CC(=N)C1C(C([N]C(C)=O)N=NN=O)=C2ON1C1=C2O1,90.88684915644781,"{'max_spin': '0.4144102', 'spin_buried_vol': '51.317837', 'ionization_energy': '1.2206311225891113', 'electron_affinity': '0.7903033494949341', 'bde': '111.61551', 'bde_diff': '-46.094994'}"
+[O]C(=O)N1ON(O)O1,51.326969265937805,"{'max_spin': '0.5382628', 'spin_buried_vol': '28.240108', 'ionization_energy': '2.468579053878784', 'electron_affinity': '1.9504283666610718', 'bde': '111.7082', 'bde_diff': '-38.972504'}"
+N=CC(=O)C([O])=O,64.9269347190857,"{'max_spin': '0.28067803', 'spin_buried_vol': '28.960836', 'ionization_energy': '3.100977659225464', 'electron_affinity': '2.2605819702148438', 'bde': '114.19701', 'bde_diff': '-27.21772'}"
+[O]C=CC#CO,133.9636753222772,"{'max_spin': '0.5391007', 'spin_buried_vol': '32.9056', 'ionization_energy': '1.2708288431167603', 'electron_affinity': '0.10104880481958389', 'bde': '76.05429', 'bde_diff': '-8.262123'}"
+[CH]1C=C1,32.825254797935486,"{'max_spin': '0.83917934', 'spin_buried_vol': '24.784222', 'ionization_energy': '-1.1686465740203857', 'electron_affinity': '-1.751494288444519', 'bde': '99.19356', 'bde_diff': '0.0'}"
+[CH2]N(N)OC1(ON)C#CC1=C(OC#N)C1=NC2(OO2)O1,90.27341496944427,"{'max_spin': '0.30188304', 'spin_buried_vol': '30.367567', 'ionization_energy': '-0.09575726836919785', 'electron_affinity': '-0.14570626616477966', 'bde': '93.96169', 'bde_diff': '-14.5392685'}"
+NC=CN[O],103.14249819517136,"{'max_spin': '0.36243835', 'spin_buried_vol': '21.264416', 'ionization_energy': '0.2696984112262726', 'electron_affinity': '-0.9776603579521179', 'bde': '67.752266', 'bde_diff': '-0.7698364'}"
+C1#CC2N=C2CC=C[CH]1,141.72218090295794,"{'max_spin': '0.3179464', 'spin_buried_vol': '35.669685', 'ionization_energy': '0.6975337266921997', 'electron_affinity': '-0.6941118240356445', 'bde': '77.48005', 'bde_diff': '0.0'}"
+C#CC(O)=C(N)[O],156.67609417438507,"{'max_spin': '0.48619217', 'spin_buried_vol': '41.311382', 'ionization_energy': '1.0451850891113281', 'electron_affinity': '-0.30520814657211304', 'bde': '60.57982', 'bde_diff': '5.273018'}"
+[O]N=C1OC2(OO2)C(=O)OOC2=C3OOC13N2N=O,76.72180819511414,"{'max_spin': '0.4567343', 'spin_buried_vol': '24.558523', 'ionization_energy': '1.9730008840560913', 'electron_affinity': '0.6119117140769958', 'bde': '85.85565', 'bde_diff': '30.0'}"
+N#C[N]C#N,64.12717032432556,"{'max_spin': '0.29117024', 'spin_buried_vol': '28.685682', 'ionization_energy': '4.641290664672852', 'electron_affinity': '2.0789520740509033', 'bde': '90.330215', 'bde_diff': '30.0'}"
+[CH2]C(O)=C=O,71.90464150905609,"{'max_spin': '0.62373906', 'spin_buried_vol': '28.091595', 'ionization_energy': '0.11012784391641617', 'electron_affinity': '-1.112686276435852', 'bde': '89.11851', 'bde_diff': '-15.9926605'}"
+N=NC#CN[N]N,100.57364970445633,"{'max_spin': '0.58605725', 'spin_buried_vol': '28.935022', 'ionization_energy': '0.3921205699443817', 'electron_affinity': '-0.880879819393158', 'bde': '72.74684', 'bde_diff': '-7.483841'}"
+C=[C]C(C)=N,120.74935043709618,"{'max_spin': '0.6575732', 'spin_buried_vol': '36.069366', 'ionization_energy': '1.089111328125', 'electron_affinity': '-0.4470079839229584', 'bde': '107.76516', 'bde_diff': '-16.93824'}"
+CC(=O)N1CONNO[N]O1,127.91025869335448,"{'max_spin': '0.6167833', 'spin_buried_vol': '39.93741', 'ionization_energy': '1.2859867811203003', 'electron_affinity': '-0.34601858258247375', 'bde': '77.802734', 'bde_diff': '-0.40298462'}"
+C[C]1OC1=O,109.47748304690633,"{'max_spin': '0.771374', 'spin_buried_vol': '33.480503', 'ionization_energy': '0.8943848609924316', 'electron_affinity': '-0.12489481270313263', 'bde': '101.259766', 'bde_diff': '-2.2716599'}"
+[C]#CONOO,66.51373255252838,"{'max_spin': '0.63214463', 'spin_buried_vol': '23.120964', 'ionization_energy': '2.9838180541992188', 'electron_affinity': '1.671669602394104', 'bde': '124.827126', 'bde_diff': '-43.499954'}"
+CN=[C]C12C3=C=C=NC1C32C,72.62701171636581,"{'max_spin': '0.47794202', 'spin_buried_vol': '46.524113', 'ionization_energy': '-0.5795005559921265', 'electron_affinity': '-0.7118978500366211', 'bde': '95.784', 'bde_diff': '-7.3535004'}"
+NO[C](N)O,38.29955279827118,"{'max_spin': '0.90010697', 'spin_buried_vol': '33.3049', 'ionization_energy': '-1.749433159828186', 'electron_affinity': '-1.3959394693374634', 'bde': '93.8982', 'bde_diff': '-10.480034'}"
+O=C1OOC1=C(C#CO)[N]C#CO,120.57683145999908,"{'max_spin': '0.37018937', 'spin_buried_vol': '39.0863', 'ionization_energy': '1.7049096822738647', 'electron_affinity': '0.584272563457489', 'bde': '71.819016', 'bde_diff': '-6.2611465'}"
+O=N[N]C1=C=NC(=O)C2(OO2)O1,68.49838012456894,"{'max_spin': '0.40776303', 'spin_buried_vol': '38.88653', 'ionization_energy': '2.0051279067993164', 'electron_affinity': '1.1778136491775513', 'bde': '84.31459', 'bde_diff': '30.0'}"
+[O]NOC=C1OC1=CO,108.47386126007352,"{'max_spin': '0.45335445', 'spin_buried_vol': '28.685799', 'ionization_energy': '0.4531269967556', 'electron_affinity': '-0.4598223865032196', 'bde': '73.25564', 'bde_diff': '3.2395935'}"
+CN1C2C3=C(N1NN)N(O)C32[NH],81.71330237388611,"{'max_spin': '0.7753631', 'spin_buried_vol': '45.481457', 'ionization_energy': '0.008783075958490372', 'electron_affinity': '-0.3287608027458191', 'bde': '96.813934', 'bde_diff': '-25.704842'}"
+C=C=NCC1=C=C1[O],106.02385239941734,"{'max_spin': '0.64575756', 'spin_buried_vol': '32.54669', 'ionization_energy': '1.0156937837600708', 'electron_affinity': '0.26285964250564575', 'bde': '67.87693', 'bde_diff': '8.666985'}"
+C[CH]C(O)=C=O,81.39495694637299,"{'max_spin': '0.6057771', 'spin_buried_vol': '36.68381', 'ionization_energy': '-0.0313982330262661', 'electron_affinity': '-1.3329025506973267', 'bde': '86.243774', 'bde_diff': '-12.867149'}"
+CN=C(N=C=C(C)[N]O)C12OC3(C)C1=C32,143.40335303544998,"{'max_spin': '0.30163822', 'spin_buried_vol': '33.485264', 'ionization_energy': '0.6929055452346802', 'electron_affinity': '-0.1047179326415062', 'bde': '74.87648', 'bde_diff': '-5.641533'}"
+N#CNC=NC1(C[O])OC1N,75.75972165380205,"{'max_spin': '0.5655043', 'spin_buried_vol': '29.448462', 'ionization_energy': '1.0871928930282593', 'electron_affinity': '0.5338425636291504', 'bde': '104.9844', 'bde_diff': '-14.806549'}"
+[O]N1C2=NON1CN=NC1=NN=Cc3c(c3=O)C2=N1,113.80227988958359,"{'max_spin': '0.39678338', 'spin_buried_vol': '33.64145', 'ionization_energy': '1.7972546815872192', 'electron_affinity': '0.5722025036811829', 'bde': '76.03454', 'bde_diff': '-0.7340851'}"
+CON([NH])C(=O)N=N,99.92570137977603,"{'max_spin': '0.63307655', 'spin_buried_vol': '31.064783', 'ionization_energy': '1.563223123550415', 'electron_affinity': '0.039014771580696106', 'bde': '83.19607', 'bde_diff': '-17.355469'}"
+NONC=C([O])O,93.38598494018827,"{'max_spin': '0.55939645', 'spin_buried_vol': '38.822765', 'ionization_energy': '0.36452069878578186', 'electron_affinity': '-0.417751282453537', 'bde': '59.658848', 'bde_diff': '0.0'}"
+N#CC([N]O)=NNO,127.22431832551958,"{'max_spin': '0.40606532', 'spin_buried_vol': '33.06498', 'ionization_energy': '1.3169026374816895', 'electron_affinity': '0.06473169475793839', 'bde': '79.47664', 'bde_diff': '-8.776176'}"
+[CH]=CON1OC2(OO)CC34OC5=C(O5)N3N1OC2(O)O4,97.74541984498501,"{'max_spin': '0.7361679', 'spin_buried_vol': '24.494799', 'ionization_energy': '0.9872298240661621', 'electron_affinity': '0.010012336075305939', 'bde': '114.22457', 'bde_diff': '-31.257156'}"
+C=C=C(N)NN[NH],65.32042455673218,"{'max_spin': '0.75306535', 'spin_buried_vol': '27.973692', 'ionization_energy': '-0.15192285180091858', 'electron_affinity': '-1.5118311643600464', 'bde': '85.57384', 'bde_diff': '-11.711334'}"
+CC=C=C[O],111.75853121067797,"{'max_spin': '0.42743793', 'spin_buried_vol': '35.119682', 'ionization_energy': '1.4771238565444946', 'electron_affinity': '0.12230142205953598', 'bde': '82.75043', 'bde_diff': '-0.13298035'}"
+[CH2]N=C(C)N,48.98455536365509,"{'max_spin': '0.57013124', 'spin_buried_vol': '27.491117', 'ionization_energy': '-0.8804751634597778', 'electron_affinity': '-1.715467929840088', 'bde': '85.561', 'bde_diff': '0.0'}"
+[CH2]NN(N)NNO,35.22735393047333,"{'max_spin': '0.85729367', 'spin_buried_vol': '28.092037', 'ionization_energy': '-0.8857113122940063', 'electron_affinity': '-1.5728750228881836', 'bde': '94.755', 'bde_diff': '-23.921074'}"
+CC(C#N)=CN=[N],67.13947677612302,"{'max_spin': '0.73087734', 'spin_buried_vol': '22.324633', 'ionization_energy': '0.3684050440788269', 'electron_affinity': '-1.3677695989608765', 'bde': '62.729218', 'bde_diff': '21.675446'}"
+N#CN(NN)[C](O)O,52.07906413078308,"{'max_spin': '0.7575823', 'spin_buried_vol': '39.95818', 'ionization_energy': '-0.9940614700317383', 'electron_affinity': '-1.025879144668579', 'bde': '91.3569', 'bde_diff': '-14.991386'}"
+[CH2]CN=C(C)C#CN,56.696913957595825,"{'max_spin': '0.8914093', 'spin_buried_vol': '26.267378', 'ionization_energy': '0.6604021191596985', 'electron_affinity': '-1.4514456987380981', 'bde': '101.01669', 'bde_diff': '-22.710197'}"
+C[C](C#COO)C1=NN(C#N)N=C=N1,147.68128762074878,"{'max_spin': '0.2885513', 'spin_buried_vol': '33.84503', 'ionization_energy': '1.2862043380737305', 'electron_affinity': '0.08014624565839767', 'bde': '70.87054', 'bde_diff': '20.434052'}"
+N#CC(=N)C1=C=C(OC=N)N=[C]C1,120.33370339870453,"{'max_spin': '0.7357359', 'spin_buried_vol': '38.0975', 'ionization_energy': '0.8293945789337158', 'electron_affinity': '-0.4391186833381653', 'bde': '102.56298', 'bde_diff': '-26.212547'}"
+CN1[C]=C=NNN(OOC(=O)C#N)ON(C)C(NN)=N1,114.3452684198107,"{'max_spin': '0.47101253', 'spin_buried_vol': '38.872494', 'ionization_energy': '0.5905824899673462', 'electron_affinity': '-0.30972009897232056', 'bde': '96.602', 'bde_diff': '-26.825752'}"
+[N]=Nc1cnc2n1C(ON)=C=NC=NNN2O,101.04829180240631,"{'max_spin': '0.50851697', 'spin_buried_vol': '26.47414', 'ionization_energy': '0.3659074604511261', 'electron_affinity': '-1.0936369895935059', 'bde': '65.531494', 'bde_diff': '10.69606'}"
+CN(N=C=C(C#N)n1ooc(N=C=O)c(O)o1)OO[NH],95.95961072615214,"{'max_spin': '0.4606661', 'spin_buried_vol': '25.0076', 'ionization_energy': '1.4822304248809814', 'electron_affinity': '-0.15723997354507446', 'bde': '85.32532', 'bde_diff': '-14.051582'}"
+N=CC(=O)OC#CN[O],107.0998220699174,"{'max_spin': '0.41199324', 'spin_buried_vol': '25.41177', 'ionization_energy': '1.6656830310821533', 'electron_affinity': '-0.1296316385269165', 'bde': '72.206055', 'bde_diff': '2.766449'}"
+C1=CN[N]C1,81.12003350257872,"{'max_spin': '0.55163026', 'spin_buried_vol': '31.60621', 'ionization_energy': '-0.27087295055389404', 'electron_affinity': '-2.0679831504821777', 'bde': '71.91742', 'bde_diff': '-4.657303'}"
+CC(C)(C)C([NH])N=C=O,69.02445197105408,"{'max_spin': '0.86014146', 'spin_buried_vol': '39.43323', 'ionization_energy': '2.010549306869507', 'electron_affinity': '-0.40574926137924194', 'bde': '100.75083', 'bde_diff': '-13.780991'}"
+C=NC(=C=C1OC1(N=O)N=NC([O])=O)C#N,58.13380718231201,"{'max_spin': '0.5303674', 'spin_buried_vol': '34.652176', 'ionization_energy': '2.334660291671753', 'electron_affinity': '1.556615948677063', 'bde': '113.16038', 'bde_diff': '-13.113083'}"
+N=NC=C[C]1C=C1,69.92484432458879,"{'max_spin': '0.4000902', 'spin_buried_vol': '35.08382', 'ionization_energy': '-0.26718953251838684', 'electron_affinity': '-0.8501361012458801', 'bde': '82.04119', 'bde_diff': '-19.242668'}"
+[O]NC12OC1C2(O)N=O,108.49467152357101,"{'max_spin': '0.3535842', 'spin_buried_vol': '26.173882', 'ionization_energy': '1.746055006980896', 'electron_affinity': '-0.09279831498861313', 'bde': '71.86702', 'bde_diff': '9.365219'}"
+C#CN=N[N]ON,112.90780390160427,"{'max_spin': '0.2789535', 'spin_buried_vol': '31.838037', 'ionization_energy': '1.4025951623916626', 'electron_affinity': '0.19513288140296936', 'bde': '81.46774', 'bde_diff': '4.387184'}"
+C[N]C1OO1,72.51057779788971,"{'max_spin': '0.72190636', 'spin_buried_vol': '33.605896', 'ionization_energy': '2.1365065574645996', 'electron_affinity': '-0.318077951669693', 'bde': '97.726456', 'bde_diff': '-4.0835495'}"
+C1#CN2NN(C[N]1)COO2,103.16347545598234,"{'max_spin': '0.6150545', 'spin_buried_vol': '34.09644', 'ionization_energy': '1.302362322807312', 'electron_affinity': '0.09931991249322891', 'bde': '85.6355', 'bde_diff': '-7.5601425'}"
+CC([O])=C1N=C(N)C#CO1,173.59260595909186,"{'max_spin': '0.20292524', 'spin_buried_vol': '48.230473', 'ionization_energy': '0.8596674799919128', 'electron_affinity': '-0.12174420803785324', 'bde': '70.178215', 'bde_diff': '12.509552'}"
+[CH]=NN(C=CN=O)C(=C)C#N,89.2801605463028,"{'max_spin': '0.7009242', 'spin_buried_vol': '32.443016', 'ionization_energy': '0.5409113168716431', 'electron_affinity': '-0.030478283762931824', 'bde': '102.12708', 'bde_diff': '-14.926529'}"
+[O]C=C=CO,83.87084260157178,"{'max_spin': '0.48943216', 'spin_buried_vol': '22.457577', 'ionization_energy': '1.7626856565475464', 'electron_affinity': '0.2698762118816376', 'bde': '81.76757', 'bde_diff': '0.0'}"
+[c]1noo1,93.14807800735746,"{'max_spin': '0.46651927', 'spin_buried_vol': '30.775694', 'ionization_energy': '0.49159228801727295', 'electron_affinity': '-0.49533137679100037', 'bde': '90.950325', 'bde_diff': '30.0'}"
+[O]N=c1cn1,100.72717714309692,"{'max_spin': '0.39010978', 'spin_buried_vol': '20.232666', 'ionization_energy': '1.3306632041931152', 'electron_affinity': '-0.043518830090761185', 'bde': '86.260216', 'bde_diff': '18.77127'}"
+N=C=C=C=C=NN[O],151.11699855327606,"{'max_spin': '0.40380913', 'spin_buried_vol': '21.307455', 'ionization_energy': '0.9226688742637634', 'electron_affinity': '-0.2679813504219055', 'bde': '71.21354', 'bde_diff': '4.00782'}"
+N=[C]Nc1cc1=N,46.3834604876382,"{'max_spin': '0.75548255', 'spin_buried_vol': '31.915812', 'ionization_energy': '-0.2928049862384796', 'electron_affinity': '-0.5957434177398682', 'bde': '99.818146', 'bde_diff': '-10.814705'}"
+C=N[O],74.93897008895875,"{'max_spin': '0.4901383', 'spin_buried_vol': '19.68006', 'ionization_energy': '1.8865951299667358', 'electron_affinity': '0.05668879300355911', 'bde': '82.06245', 'bde_diff': '26.035934'}"
+N=C=C1[C]=NOON(ON)C#CN=N1,109.59993488448006,"{'max_spin': '0.6055702', 'spin_buried_vol': '36.76516', 'ionization_energy': '1.287609338760376', 'electron_affinity': '-0.07121463865041733', 'bde': '107.133675', 'bde_diff': '-44.227'}"
+CON([O])C#N,109.93087288311551,"{'max_spin': '0.4356044', 'spin_buried_vol': '30.086306', 'ionization_energy': '1.798753023147583', 'electron_affinity': '0.22800880670547485', 'bde': '78.76647', 'bde_diff': '20.441078'}"
+O=C1C=NC1=C1N=C=C(O)OC[N]N1,167.01107790640424,"{'max_spin': '0.29173407', 'spin_buried_vol': '33.179676', 'ionization_energy': '0.9806889295578003', 'electron_affinity': '-0.1307286024093628', 'bde': '76.93853', 'bde_diff': '-18.815918'}"
+N#Cn1c2nn-2c1=N[N]ONO,98.55931144952775,"{'max_spin': '0.3969855', 'spin_buried_vol': '37.914974', 'ionization_energy': '0.9036608934402466', 'electron_affinity': '0.5967827439308167', 'bde': '81.86837', 'bde_diff': '-8.967545'}"
+[NH]C12OC(C=O)(OOC#CC1=O)C(=CN)C(=O)N2ON,59.48276043789726,"{'max_spin': '0.74451935', 'spin_buried_vol': '40.858047', 'ionization_energy': '2.1278350353240967', 'electron_affinity': '0.3657747209072113', 'bde': '106.21067', 'bde_diff': '-19.9656'}"
+[CH2]CN=C=NOC#N,53.054686376026694,"{'max_spin': '0.90976715', 'spin_buried_vol': '26.246153', 'ionization_energy': '1.1085623502731323', 'electron_affinity': '-1.1691758632659912', 'bde': '101.48278', 'bde_diff': '-12.31752'}"
+CC(=O)[C](N=N)N=O,101.75554489237922,"{'max_spin': '0.4148892', 'spin_buried_vol': '27.631987', 'ionization_energy': '1.6213492155075073', 'electron_affinity': '0.2760763168334961', 'bde': '60.80508', 'bde_diff': '3.373577'}"
+N#CC1=C([N]N)O1,126.04948499373029,"{'max_spin': '0.49906', 'spin_buried_vol': '34.695377', 'ionization_energy': '1.1673911809921265', 'electron_affinity': '0.15642160177230835', 'bde': '78.14163', 'bde_diff': '12.064819'}"
+C=C[N]C1=C=C(C)C(NO)=C1,137.7861962914467,"{'max_spin': '0.6582161', 'spin_buried_vol': '44.49565', 'ionization_energy': '0.6386282444000244', 'electron_affinity': '-0.2559176981449127', 'bde': '72.70893', 'bde_diff': '-4.225548'}"
+NC(=O)C1=C=NC1=C=N[C]=C=O,102.97472566366196,"{'max_spin': '0.35385302', 'spin_buried_vol': '33.622208', 'ionization_energy': '0.7746667861938477', 'electron_affinity': '0.20424509048461914', 'bde': '94.36654', 'bde_diff': '19.21856'}"
+[NH]NC#CC(N)C(=N)N,70.49684131145479,"{'max_spin': '0.5913997', 'spin_buried_vol': '21.738237', 'ionization_energy': '0.7730902433395386', 'electron_affinity': '-1.2059720754623413', 'bde': '82.44571', 'bde_diff': '-11.705223'}"
+NNC(=O)C(=O)[C]=O,140.10011788776944,"{'max_spin': '0.43940818', 'spin_buried_vol': '30.482271', 'ionization_energy': '1.2345823049545288', 'electron_affinity': '-0.01940598338842392', 'bde': '77.255066', 'bde_diff': '5.2526093'}"
+C=C([C]=O)N=NC1=C(O)CN1,78.32331502437592,"{'max_spin': '0.5843356', 'spin_buried_vol': '32.540096', 'ionization_energy': '0.20648512244224548', 'electron_affinity': '-0.9872517585754395', 'bde': '91.85135', 'bde_diff': '-24.766396'}"
+[O]C=C=C=O,95.39107768876211,"{'max_spin': '0.5292667', 'spin_buried_vol': '31.386797', 'ionization_energy': '2.35734486579895', 'electron_affinity': '0.6850426197052002', 'bde': '75.14607', 'bde_diff': '14.477585'}"
+[N]=NNN=c1cc1,69.43257636683327,"{'max_spin': '0.8136018', 'spin_buried_vol': '19.300093', 'ionization_energy': '0.4090176820755005', 'electron_affinity': '-1.2857493162155151', 'bde': '74.87315', 'bde_diff': '13.729279'}"
+N#COC12C#C[C]1C(O)N=C2NN=N,146.34872996807098,"{'max_spin': '0.38145304', 'spin_buried_vol': '45.607132', 'ionization_energy': '0.8556386232376099', 'electron_affinity': '-0.21262770891189575', 'bde': '100.52155', 'bde_diff': '-24.863907'}"
+[NH]N(N=N)ON1N=C2NC21OO,109.97262203693391,"{'max_spin': '0.52382034', 'spin_buried_vol': '31.257423', 'ionization_energy': '0.7810629606246948', 'electron_affinity': '-0.09854906052350998', 'bde': '82.02501', 'bde_diff': '-5.9592285'}"
+C=COC1=NC([O])=C=NO1,101.03206026554108,"{'max_spin': '0.71280736', 'spin_buried_vol': '36.67243', 'ionization_energy': '2.3040504455566406', 'electron_affinity': '1.0508973598480225', 'bde': '68.02236', 'bde_diff': '44.767044'}"
+[CH2]C1(OONN(N=O)C(=O)N=C2OO2)OC12C=C2,103.78046190738678,"{'max_spin': '0.68064183', 'spin_buried_vol': '37.812553', 'ionization_energy': '1.3496357202529907', 'electron_affinity': '-0.13479623198509216', 'bde': '99.91503', 'bde_diff': '-16.139847'}"
+C#CC[C]=CN,92.3677419424057,"{'max_spin': '0.83156735', 'spin_buried_vol': '36.93446', 'ionization_energy': '0.5887753963470459', 'electron_affinity': '-0.7363724112510681', 'bde': '109.17399', 'bde_diff': '-35.863342'}"
+N[C](O)O,36.53242540359497,"{'max_spin': '0.8343837', 'spin_buried_vol': '28.251612', 'ionization_energy': '-1.8397456407546997', 'electron_affinity': '-1.615478754043579', 'bde': '93.409065', 'bde_diff': '10.282089'}"
+CN=C(N=NC(=NC1OO1)OOC)C(N)(O)[N]N,117.72185753073013,"{'max_spin': '0.6172087', 'spin_buried_vol': '41.488625', 'ionization_energy': '0.7423086166381836', 'electron_affinity': '-0.5915021300315857', 'bde': '82.160675', 'bde_diff': '-1.8194275'}"
+CC(N)[O],68.93079710006714,"{'max_spin': '0.7000544', 'spin_buried_vol': '28.933517', 'ionization_energy': '1.951561689376831', 'electron_affinity': '0.5705868601799011', 'bde': '104.286', 'bde_diff': '-12.351204'}"
+CN(N)OC([NH])C1(O)CN1O,65.16882538795471,"{'max_spin': '0.89458835', 'spin_buried_vol': '34.898243', 'ionization_energy': '1.7697614431381226', 'electron_affinity': '-0.16605782508850098', 'bde': '104.19724', 'bde_diff': '-25.376709'}"
+[N]=NON=NON=C=C=NOC1=C(OC#N)O1,137.4392077922821,"{'max_spin': '0.64575255', 'spin_buried_vol': '19.726835', 'ionization_energy': '0.8794257044792175', 'electron_affinity': '-0.25448358058929443', 'bde': '74.93005', 'bde_diff': '30.0'}"
+CN=C1O[C]1N=C=O,79.79272565245628,"{'max_spin': '0.7635927', 'spin_buried_vol': '34.60428', 'ionization_energy': '0.4656970798969269', 'electron_affinity': '0.08759497106075287', 'bde': '98.30559', 'bde_diff': '-8.660759'}"
+N=C=C([CH]N=N)C1OO1,119.21953311988287,"{'max_spin': '0.46519417', 'spin_buried_vol': '41.33255', 'ionization_energy': '0.43579232692718506', 'electron_affinity': '-0.3203192353248596', 'bde': '77.85971', 'bde_diff': '-13.562248'}"
+[O]N=C=CN=O,67.6609679886273,"{'max_spin': '0.5127519', 'spin_buried_vol': '19.220842', 'ionization_energy': '2.014615297317505', 'electron_affinity': '0.40337058901786804', 'bde': '82.78181', 'bde_diff': '2.6175385'}"
+[NH]OONC1=C=NC23C4=C5N=C5N(C(=O)C(=O)O1)C2=C43,127.85926712836537,"{'max_spin': '0.21926759', 'spin_buried_vol': '25.07089', 'ionization_energy': '1.1883169412612915', 'electron_affinity': '-0.12965574860572815', 'bde': '85.122925', 'bde_diff': '-1.7803268'}"
+CC(O)N=C(C(=O)N1N=C1N([NH])N(C)N=O)N(N)CO,126.49643181051526,"{'max_spin': '0.4129961', 'spin_buried_vol': '34.48006', 'ionization_energy': '1.1984490156173706', 'electron_affinity': '-0.2606302797794342', 'bde': '85.93776', 'bde_diff': '-14.077789'}"
+N#CN1C2=C3C4N(OO2)C(=O)C3(OOOO)C#CC41[NH],48.499509964670445,"{'max_spin': '0.83533984', 'spin_buried_vol': '36.275803', 'ionization_energy': '2.3553709983825684', 'electron_affinity': '0.5759508609771729', 'bde': '102.025894', 'bde_diff': '-18.076836'}"
+C=C(N[N]O)OC(C)=N,101.59711511645999,"{'max_spin': '0.6457818', 'spin_buried_vol': '37.15841', 'ionization_energy': '0.28622815012931824', 'electron_affinity': '-1.3038997650146484', 'bde': '77.34512', 'bde_diff': '-4.4827957'}"
+O=C1O[N]NNCC2=C=C12,139.509242611272,"{'max_spin': '0.45134288', 'spin_buried_vol': '32.557667', 'ionization_energy': '0.7417817115783691', 'electron_affinity': '-0.18372634053230286', 'bde': '75.10899', 'bde_diff': '2.3768158'}"
+[NH]OCC=Cn1c2nc(CO)c1N(O)O2,46.557179280689795,"{'max_spin': '0.7580545', 'spin_buried_vol': '22.885443', 'ionization_energy': '1.2436105012893677', 'electron_affinity': '-1.0573135614395142', 'bde': '82.33413', 'bde_diff': '-9.159958'}"
+[C]#CON=C=CC(C#N)=CN,55.091642975807176,"{'max_spin': '0.54087144', 'spin_buried_vol': '22.037777', 'ionization_energy': '1.2224239110946655', 'electron_affinity': '0.4523547887802124', 'bde': '125.828995', 'bde_diff': '-41.284218'}"
+NC(=O)C(N)[O],76.74068367481232,"{'max_spin': '0.58500093', 'spin_buried_vol': '30.99073', 'ionization_energy': '2.0958878993988037', 'electron_affinity': '0.9510936141014099', 'bde': '106.148384', 'bde_diff': '-22.945915'}"
+N#CNN=NN(N)[O],161.81180274486542,"{'max_spin': '0.39763838', 'spin_buried_vol': '31.693722', 'ionization_energy': '0.9151247143745422', 'electron_affinity': '-0.20912328362464905', 'bde': '74.91384', 'bde_diff': '4.548973'}"
+N#CN1N(CN)C[N]n2oc3c2C(=O)ON1C3=C=O,116.97559078250613,"{'max_spin': '0.47522005', 'spin_buried_vol': '48.729996', 'ionization_energy': '0.838448166847229', 'electron_affinity': '0.1579384207725525', 'bde': '102.12392', 'bde_diff': '-11.916496'}"
+NC(=O)N1OC1N=N[O],80.54551899433139,"{'max_spin': '0.4910769', 'spin_buried_vol': '26.708288', 'ionization_energy': '1.854339599609375', 'electron_affinity': '0.678147554397583', 'bde': '82.42905', 'bde_diff': '15.722527'}"
+C=C=C(O)[N]C=N,94.13875327791487,"{'max_spin': '0.3100401', 'spin_buried_vol': '34.57969', 'ionization_energy': '1.864437222480774', 'electron_affinity': '0.316096693277359', 'bde': '90.60655', 'bde_diff': '-12.296143'}"
+[O]C=NC=C=O,66.83717179298401,"{'max_spin': '0.33436954', 'spin_buried_vol': '33.55565', 'ionization_energy': '1.4345226287841797', 'electron_affinity': '0.6941360831260681', 'bde': '88.155876', 'bde_diff': '1.2781525'}"
+[NH]CN(N)NO,36.61105239391327,"{'max_spin': '0.87800413', 'spin_buried_vol': '27.977633', 'ionization_energy': '1.844157099723816', 'electron_affinity': '-0.5930194854736328', 'bde': '101.045746', 'bde_diff': '-30.144478'}"
+[CH]=C(C)N,80.37641450337,"{'max_spin': '0.8387362', 'spin_buried_vol': '29.362732', 'ionization_energy': '0.5508712530136108', 'electron_affinity': '-0.7624932527542114', 'bde': '112.32678', 'bde_diff': '-23.850388'}"
+C1=N[N]NN1,76.5108972787857,"{'max_spin': '0.5353653', 'spin_buried_vol': '28.279161', 'ionization_energy': '-0.7625444531440735', 'electron_affinity': '-1.5774840116500854', 'bde': '70.00549', 'bde_diff': '-3.89991'}"
+C[C]1OO1,39.6082072683743,"{'max_spin': '0.9269195', 'spin_buried_vol': '28.557747', 'ionization_energy': '0.29513999819755554', 'electron_affinity': '-0.6572267413139343', 'bde': '101.942116', 'bde_diff': '-1.7647858'}"
+C=C=C(N)C=C=NOC[NH],49.49825611284801,"{'max_spin': '0.90372014', 'spin_buried_vol': '23.942822', 'ionization_energy': '1.5192078351974487', 'electron_affinity': '-0.42307987809181213', 'bde': '103.23559', 'bde_diff': '-23.19159'}"
+N#CC(ON(N)C(=O)O)=C1N([NH])N1N,110.4296875,"{'max_spin': '0.84447384', 'spin_buried_vol': '27.65338', 'ionization_energy': '0.8362464308738708', 'electron_affinity': '-0.3158862292766571', 'bde': '88.1964', 'bde_diff': '-4.060707'}"
+N#CN1OCC(=[C]CC=O)OO1,94.50922870635985,"{'max_spin': '0.8070562', 'spin_buried_vol': '43.505844', 'ionization_energy': '1.3780230283737183', 'electron_affinity': '-0.2859858274459839', 'bde': '108.70486', 'bde_diff': '-33.23134'}"
+N[N]ON=NN=C1OO1,120.10153555870056,"{'max_spin': '0.6473228', 'spin_buried_vol': '27.467674', 'ionization_energy': '0.7120738625526428', 'electron_affinity': '-0.6337307095527649', 'bde': '75.074036', 'bde_diff': '6.2013016'}"
+N#CC1=[C]N1,51.91082191467285,"{'max_spin': '0.4962902', 'spin_buried_vol': '26.725332', 'ionization_energy': '1.5043996572494507', 'electron_affinity': '0.7714964747428894', 'bde': '97.40264', 'bde_diff': '-28.342636'}"
+C1=C2NN2ONN2[CH]NC34C=1C3=C4ON2,77.56365966796875,"{'max_spin': '0.29250717', 'spin_buried_vol': '42.18902', 'ionization_energy': '-0.5950978994369507', 'electron_affinity': '-0.9919874668121338', 'bde': '92.30818', 'bde_diff': '-15.639061'}"
+O=C1C=NC2(OO1)C1=NC1=C1[C](O)OCN12,111.72197575228557,"{'max_spin': '0.3634844', 'spin_buried_vol': '42.10067', 'ionization_energy': '0.35426318645477295', 'electron_affinity': '-0.4323776066303253', 'bde': '78.51993', 'bde_diff': '15.988525'}"
+N[N]C#CC(=O)ON(N)O,147.8295582277434,"{'max_spin': '0.3764939', 'spin_buried_vol': '22.390877', 'ionization_energy': '1.1368751525878906', 'electron_affinity': '-0.09613662213087082', 'bde': '74.741776', 'bde_diff': '-0.5186081'}"
+N=N[C]1C#C1,119.19421348401478,"{'max_spin': '0.43329895', 'spin_buried_vol': '32.995445', 'ionization_energy': '0.6462125778198242', 'electron_affinity': '-0.310515433549881', 'bde': '102.19486', 'bde_diff': '-35.555862'}"
+N#CC(=C=O)N(CO)C([O])O,51.11358106136322,"{'max_spin': '0.7291272', 'spin_buried_vol': '37.569942', 'ionization_energy': '1.486674427986145', 'electron_affinity': '0.7681662440299988', 'bde': '108.61974', 'bde_diff': '-18.75608'}"
+NON=C[O],86.22636198997498,"{'max_spin': '0.40183556', 'spin_buried_vol': '31.31814', 'ionization_energy': '2.1964876651763916', 'electron_affinity': '0.8294994831085205', 'bde': '87.20529', 'bde_diff': '-2.7380676'}"
+N#CNC#CN=NC1([N]C#CN)C2=NC21,139.36786563907353,"{'max_spin': '0.29382196', 'spin_buried_vol': '27.041965', 'ionization_energy': '1.2732034921646118', 'electron_affinity': '0.004882045090198517', 'bde': '77.370605', 'bde_diff': '-5.402893'}"
+CN1C(O)C(=N)C1(N=C=O)O[O],63.939171969890594,"{'max_spin': '0.47655645', 'spin_buried_vol': '37.766994', 'ionization_energy': '2.587773323059082', 'electron_affinity': '0.37371891736984253', 'bde': '86.59711', 'bde_diff': '-5.894638'}"
+CN=C(C)[N]C#CC#N,76.70361089706421,"{'max_spin': '0.23549008', 'spin_buried_vol': '38.478115', 'ionization_energy': '2.776907205581665', 'electron_affinity': '0.8630644083023071', 'bde': '89.60831', 'bde_diff': '-2.7900238'}"
+[C]#CC(C#N)=CO,90.17863655090332,"{'max_spin': '0.38357258', 'spin_buried_vol': '34.357265', 'ionization_energy': '2.4663164615631104', 'electron_affinity': '1.2880545854568481', 'bde': '124.015594', 'bde_diff': '-43.239357'}"
+[C]#COC(C)=O,63.53981072562081,"{'max_spin': '0.55542755', 'spin_buried_vol': '23.634045', 'ionization_energy': '3.135709047317505', 'electron_affinity': '1.4840290546417236', 'bde': '126.12628', 'bde_diff': '-29.122383'}"
+[CH2]C(C=O)C(=NN=O)C1(O)ON(N)O1,48.21835763113838,"{'max_spin': '0.8530115', 'spin_buried_vol': '38.29182', 'ionization_energy': '1.2926136255264282', 'electron_affinity': '-0.9535567760467529', 'bde': '101.143074', 'bde_diff': '-22.276802'}"
+N=CC(N)=[C]C=O,88.49141867671695,"{'max_spin': '0.7173673', 'spin_buried_vol': '39.82593', 'ionization_energy': '1.496032476425171', 'electron_affinity': '0.22768405079841614', 'bde': '111.90804', 'bde_diff': '-26.65078'}"
+C=C([O])C(=NO)N(N)N=O,78.43975004128046,"{'max_spin': '0.5391253', 'spin_buried_vol': '34.12446', 'ionization_energy': '1.5842982530593872', 'electron_affinity': '0.5024303793907166', 'bde': '85.09808', 'bde_diff': '-4.4164886'}"
+N#CC(=NN([NH])NO)C(=O)N(N=C=CN=O)n1nno1,140.34691565377375,"{'max_spin': '0.46792492', 'spin_buried_vol': '35.39476', 'ionization_energy': '0.7652842998504639', 'electron_affinity': '-0.2708519399166107', 'bde': '80.13956', 'bde_diff': '-7.0447006'}"
+CN(O)C1(C#N)N=NN=C(N=C2OO2)C2(C#N)C([NH])=C21,93.09665507078171,"{'max_spin': '0.25363174', 'spin_buried_vol': '30.778242', 'ionization_energy': '1.9750036001205444', 'electron_affinity': '0.8549822568893433', 'bde': '96.65982', 'bde_diff': '-25.17929'}"
+CN([O])C#CO,156.20179443699973,"{'max_spin': '0.42186958', 'spin_buried_vol': '33.600494', 'ionization_energy': '1.0715819597244263', 'electron_affinity': '-0.4421820640563965', 'bde': '70.90041', 'bde_diff': '-6.3183594'}"
+c1[c]n[nH]c#1,77.89706337451935,"{'max_spin': '0.5502872', 'spin_buried_vol': '30.411423', 'ionization_energy': '1.9003196954727173', 'electron_affinity': '0.028980769217014313', 'bde': '114.933464', 'bde_diff': '-10.3451'}"
+N#CNC1C=C1C=N[O],100.57236641645432,"{'max_spin': '0.4523653', 'spin_buried_vol': '23.190632', 'ionization_energy': '0.8220313787460327', 'electron_affinity': '-0.020306706428527832', 'bde': '83.61663', 'bde_diff': '4.0133743'}"
+C=CC(O)=C(N)[O],129.89879021474292,"{'max_spin': '0.36691692', 'spin_buried_vol': '43.805206', 'ionization_energy': '0.5990975499153137', 'electron_affinity': '-0.6300787925720215', 'bde': '58.35249', 'bde_diff': '7.606579'}"
+N=[C]NON(N=NN)C(=O)N=C=C1OOO1,70.64358901977539,"{'max_spin': '0.7107277', 'spin_buried_vol': '31.179974', 'ionization_energy': '0.21886470913887024', 'electron_affinity': '-0.3386763036251068', 'bde': '101.183876', 'bde_diff': '-17.141022'}"
+C=C1ON(OC([O])=NNN)OC1NC,123.61626816647396,"{'max_spin': '0.35828376', 'spin_buried_vol': '33.376904', 'ionization_energy': '0.8423813581466675', 'electron_affinity': '0.13929465413093567', 'bde': '79.56016', 'bde_diff': '-6.1112595'}"
+C=C=C(C(=O)O)C([C]=O)=CN,56.21656143665314,"{'max_spin': '0.66436476', 'spin_buried_vol': '39.4348', 'ionization_energy': '-0.29329803586006165', 'electron_affinity': '-0.8451765179634094', 'bde': '90.01757', 'bde_diff': '-5.2239227'}"
+[CH2]N(OC(=O)n1[nH]o1)OC1=NC=C1O,67.99418763603484,"{'max_spin': '0.4277335', 'spin_buried_vol': '31.597406', 'ionization_energy': '0.2564097046852112', 'electron_affinity': '-0.5440210700035095', 'bde': '98.41798', 'bde_diff': '-24.573303'}"
+CC(=[C]N=O)C(O)(O)C=C(C#N)ON=C=C=NOC#N,123.22027370759419,"{'max_spin': '0.3823541', 'spin_buried_vol': '44.020924', 'ionization_energy': '1.069589614868164', 'electron_affinity': '0.14264854788780212', 'bde': '96.14141', 'bde_diff': '-19.446976'}"
+COOC(C)[N]O,48.27371406555178,"{'max_spin': '0.82022953', 'spin_buried_vol': '34.187744', 'ionization_energy': '1.4715570211410522', 'electron_affinity': '-0.8369004130363464', 'bde': '81.974014', 'bde_diff': '-9.218529'}"
+[CH2]N=C=C,44.836079867822775,"{'max_spin': '0.6115194', 'spin_buried_vol': '23.308598', 'ionization_energy': '-0.0668632909655571', 'electron_affinity': '-0.9698288440704346', 'bde': '92.32129', 'bde_diff': '0.0'}"
+NO[N]C1=CO1,119.96294713658948,"{'max_spin': '0.75705856', 'spin_buried_vol': '25.913364', 'ionization_energy': '0.9865944385528564', 'electron_affinity': '-0.10538289695978165', 'bde': '80.787254', 'bde_diff': '-3.681778'}"
+CC(=O)N[O],97.9093347787857,"{'max_spin': '0.5349161', 'spin_buried_vol': '24.65514', 'ionization_energy': '2.0720274448394775', 'electron_affinity': '0.02095874398946762', 'bde': '74.06756', 'bde_diff': '8.771774'}"
+C=CN1C2=C=NOC3=C(O)N3N(C=C1[O])N2C#N,136.3425889270646,"{'max_spin': '0.41621038', 'spin_buried_vol': '44.086025', 'ionization_energy': '0.5052927732467651', 'electron_affinity': '-0.27611044049263', 'bde': '64.3089', 'bde_diff': '9.009483'}"
+[NH]C(=C1OC(=O)C=C=CN1OO)n1oc2cn-2o1,99.22212677342553,"{'max_spin': '0.48373404', 'spin_buried_vol': '34.416046', 'ionization_energy': '1.4174048900604248', 'electron_affinity': '0.29542651772499084', 'bde': '80.208786', 'bde_diff': '0.0'}"
+N=[C]C1=C=C1,54.357868671417236,"{'max_spin': '0.50305724', 'spin_buried_vol': '29.51073', 'ionization_energy': '-0.7741929292678833', 'electron_affinity': '-1.044681429862976', 'bde': '97.543396', 'bde_diff': '-2.5839996'}"
+NC#COc1nnc(=O)ooc#cc(=NOO)c1[CH]N,100.3048289333071,"{'max_spin': '0.3133899', 'spin_buried_vol': '32.70194', 'ionization_energy': '0.31761810183525085', 'electron_affinity': '-0.5394577383995056', 'bde': '75.04911', 'bde_diff': '0.0'}"
+NC1[N]OC2(C(N)N)C=C=C12,103.77888286113742,"{'max_spin': '0.6344505', 'spin_buried_vol': '40.83632', 'ionization_energy': '0.28887680172920227', 'electron_affinity': '-0.9038506150245667', 'bde': '78.08931', 'bde_diff': '-5.630028'}"
+[CH2]N1NN(C(C)=O)N2C3=C4OON4OOC32N1,78.79371535778046,"{'max_spin': '0.3950053', 'spin_buried_vol': '48.54398', 'ionization_energy': '-0.46335527300834656', 'electron_affinity': '-0.8239017128944397', 'bde': '96.11649', 'bde_diff': '-22.812645'}"
+[CH2]NC(=C=C(OC#CN=NC(O)ON)C(=O)C#N)CC,57.13723701238632,"{'max_spin': '0.46531346', 'spin_buried_vol': '30.40291', 'ionization_energy': '-0.18913403153419495', 'electron_affinity': '-0.9635820388793945', 'bde': '89.02475', 'bde_diff': '-17.829872'}"
+N#C[N]C=O,59.62147616488592,"{'max_spin': '0.43108436', 'spin_buried_vol': '30.147482', 'ionization_energy': '4.102529048919678', 'electron_affinity': '2.295459032058716', 'bde': '102.64111', 'bde_diff': '-6.1806717'}"
+CC([O])=C=O,141.34793821402957,"{'max_spin': '0.39764333', 'spin_buried_vol': '27.615482', 'ionization_energy': '0.8459732532501221', 'electron_affinity': '-0.5362635254859924', 'bde': '73.12585', 'bde_diff': '15.9926605'}"
+CC(C)=NC12C(=CN=N)[N]OC(=O)N1N=C2C#N,160.61748120188713,"{'max_spin': '0.13965859', 'spin_buried_vol': '44.830883', 'ionization_energy': '1.3363441228866577', 'electron_affinity': '0.04948551207780838', 'bde': '62.73854', 'bde_diff': '-0.19212723'}"
+C#CC12N=NN(O1)C1=C2ON[N]1,130.05661284923553,"{'max_spin': '0.36104304', 'spin_buried_vol': '33.94508', 'ionization_energy': '0.5077638626098633', 'electron_affinity': '-0.572931706905365', 'bde': '69.75778', 'bde_diff': '-0.17747498'}"
+CC1=NC1N(N=O)N[CH]N=O,100.091461956501,"{'max_spin': '0.44580966', 'spin_buried_vol': '21.672842', 'ionization_energy': '1.5841726064682007', 'electron_affinity': '0.310048371553421', 'bde': '64.57676', 'bde_diff': '0.0'}"
+CN1C(C#N)N([NH])C1(C=O)C1=NO1,129.2767062187195,"{'max_spin': '0.5435474', 'spin_buried_vol': '39.17433', 'ionization_energy': '0.892661988735199', 'electron_affinity': '-0.5659995079040527', 'bde': '80.173035', 'bde_diff': '0.0'}"
+[O]OC(O)=NC12N=C1O2,83.795745074749,"{'max_spin': '0.42139497', 'spin_buried_vol': '29.865494', 'ionization_energy': '2.1058173179626465', 'electron_affinity': '0.6642752885818481', 'bde': '91.01572', 'bde_diff': '-4.0575333'}"
+N#CN(O)C(=O)[C]=C1C#COO1,69.79729379926408,"{'max_spin': '0.47648555', 'spin_buried_vol': '35.59948', 'ionization_energy': '2.3903424739837646', 'electron_affinity': '0.6485486626625061', 'bde': '111.06015', 'bde_diff': '-26.09317'}"
+[O]N=NON1C#CC(=O)n2nc1[nH][nH]o2,76.22602908951896,"{'max_spin': '0.33130175', 'spin_buried_vol': '24.736006', 'ionization_energy': '1.3417675495147705', 'electron_affinity': '0.30329325795173645', 'bde': '85.59484', 'bde_diff': '-24.914375'}"
+[CH]=CNC=NNN(N)C#CNC,72.84764541898454,"{'max_spin': '0.8431039', 'spin_buried_vol': '24.567507', 'ionization_energy': '0.5136982202529907', 'electron_affinity': '-0.511615514755249', 'bde': '111.779274', 'bde_diff': '-35.313324'}"
+[C]#CC(=C=NO)c1c2oc3c1[nH]n3OC2=N,74.18808633089066,"{'max_spin': '0.3490413', 'spin_buried_vol': '41.640152', 'ionization_energy': '1.3760054111480713', 'electron_affinity': '0.7206260561943054', 'bde': '126.247734', 'bde_diff': '-41.759308'}"
+N#Cn1[c]co1,85.32433396577835,"{'max_spin': '0.47042593', 'spin_buried_vol': '33.84563', 'ionization_energy': '1.5875132083892822', 'electron_affinity': '0.38281887769699097', 'bde': '126.75323', 'bde_diff': '-40.152374'}"
+CC(=O)[N]N=N,91.45642477273941,"{'max_spin': '0.3864486', 'spin_buried_vol': '35.778854', 'ionization_energy': '0.6931967735290527', 'electron_affinity': '0.9023675322532654', 'bde': '100.27333', 'bde_diff': '-24.879211'}"
+C=CNC(N)=[C]O,53.72916781902313,"{'max_spin': '0.6197954', 'spin_buried_vol': '34.718937', 'ionization_energy': '0.01303837075829506', 'electron_affinity': '-0.6488906145095825', 'bde': '109.02187', 'bde_diff': '-47.00583'}"
+CONC#C[C]=N,48.149173736572266,"{'max_spin': '0.5705595', 'spin_buried_vol': '26.677149', 'ionization_energy': '-0.5553317666053772', 'electron_affinity': '-0.6437058448791504', 'bde': '87.57223', 'bde_diff': '-13.723869'}"
+O=NON=C1NC2=C3[N]N3NC12,94.38017906461444,"{'max_spin': '0.38570303', 'spin_buried_vol': '27.04906', 'ionization_energy': '0.36398088932037354', 'electron_affinity': '-0.5082481503486633', 'bde': '74.74062', 'bde_diff': '-1.5312424'}"
+N#C[N]N=O,77.46287202835084,"{'max_spin': '0.4839971', 'spin_buried_vol': '24.877', 'ionization_energy': '2.5557942390441895', 'electron_affinity': '1.263879656791687', 'bde': '82.85714', 'bde_diff': '30.0'}"
+CN1ON[N]C1NC(=O)O,77.78194317434514,"{'max_spin': '0.7434286', 'spin_buried_vol': '40.296722', 'ionization_energy': '0.09028372913599014', 'electron_affinity': '-1.0231783390045166', 'bde': '83.478065', 'bde_diff': '-7.40728'}"
+N[N]ON1C(=O)N1C1=NO1,158.78459584712982,"{'max_spin': '0.5062507', 'spin_buried_vol': '34.09713', 'ionization_energy': '1.0340279340744019', 'electron_affinity': '-0.23964622616767883', 'bde': '75.96782', 'bde_diff': '4.929085'}"
+N#C[C]=C=CO,111.42932106767381,"{'max_spin': '0.52004224', 'spin_buried_vol': '27.459063', 'ionization_energy': '1.2235912084579468', 'electron_affinity': '-0.1996246576309204', 'bde': '85.278725', 'bde_diff': '1.7219315'}"
+N#CN1[N]CN=NN1,125.43006130627225,"{'max_spin': '0.5468166', 'spin_buried_vol': '37.87485', 'ionization_energy': '1.2215596437454224', 'electron_affinity': '-0.3094826638698578', 'bde': '82.0784', 'bde_diff': '-10.430603'}"
+[CH2]NN=C=NC1=C=C1N,53.427420258522034,"{'max_spin': '0.5135595', 'spin_buried_vol': '29.105396', 'ionization_energy': '-0.8181801438331604', 'electron_affinity': '-1.3981590270996094', 'bde': '95.24641', 'bde_diff': '-14.086563'}"
+[CH]=CN=C,90.85620406695773,"{'max_spin': '0.8072608', 'spin_buried_vol': '24.161436', 'ionization_energy': '1.1856704950332642', 'electron_affinity': '-0.42305973172187805', 'bde': '112.48351', 'bde_diff': '-14.886246'}"
+C=C1C#CC2N=C3NC([NH])(N=NN4N=C4N3N2)OCO1,98.65260899066925,"{'max_spin': '0.7252163', 'spin_buried_vol': '34.913425', 'ionization_energy': '1.5057035684585571', 'electron_affinity': '0.048830337822437286', 'bde': '103.145386', 'bde_diff': '-25.672882'}"
+C=[C]N=C1C#CC1(N)O,89.34541625635964,"{'max_spin': '0.37790605', 'spin_buried_vol': '38.970795', 'ionization_energy': '-0.2619771361351013', 'electron_affinity': '-0.4368140399456024', 'bde': '104.13558', 'bde_diff': '-3.5726776'}"
+[O]N1C2=C3OC3(O)N21,71.00617923055377,"{'max_spin': '0.48287028', 'spin_buried_vol': '28.256638', 'ionization_energy': '1.547690749168396', 'electron_affinity': '0.639583170413971', 'bde': '79.536354', 'bde_diff': '18.53688'}"
+COC#C[C]=O,47.76016163825989,"{'max_spin': '0.5499414', 'spin_buried_vol': '25.257233', 'ionization_energy': '-0.0562761090695858', 'electron_affinity': '-0.926887035369873', 'bde': '85.851685', 'bde_diff': '13.1794815'}"
+N=C=C(O[O])N1OC(=C2C3=NN32)O1,81.3697997672217,"{'max_spin': '0.38039464', 'spin_buried_vol': '37.988575', 'ionization_energy': '1.2710672616958618', 'electron_affinity': '0.3175910711288452', 'bde': '89.00763', 'bde_diff': '-26.185795'}"
+C=N[N]N1N=CC1=O,129.33506453037262,"{'max_spin': '0.38413733', 'spin_buried_vol': '36.910023', 'ionization_energy': '0.8065298199653625', 'electron_affinity': '0.00392516702413559', 'bde': '80.23149', 'bde_diff': '23.035645'}"
+NNCO[N]c1nc1=O,111.35376824651448,"{'max_spin': '0.51445645', 'spin_buried_vol': '36.909264', 'ionization_energy': '1.6363540887832642', 'electron_affinity': '0.272270143032074', 'bde': '77.89052', 'bde_diff': '-0.786911'}"
+N[N]C(=O)N(NO)OO,123.5531257050378,"{'max_spin': '0.4635529', 'spin_buried_vol': '26.894642', 'ionization_energy': '1.2324836254119873', 'electron_affinity': '-0.04161321371793747', 'bde': '80.44893', 'bde_diff': '-7.5660324'}"
+NONC(=O)N=N[C](N)N(N)O,97.19126015901566,"{'max_spin': '0.35424647', 'spin_buried_vol': '39.903584', 'ionization_energy': '-0.128999263048172', 'electron_affinity': '-0.689984142780304', 'bde': '69.75439', 'bde_diff': '6.335495'}"
+COC1(C2=C([O])O2)OO1,87.1360275745392,"{'max_spin': '0.702369', 'spin_buried_vol': '44.91075', 'ionization_energy': '1.984174370765686', 'electron_affinity': '1.0484540462493896', 'bde': '77.538445', 'bde_diff': '20.02723'}"
+N=C([O])N=NN(C=C(N)N)OON1C2=C=C3C#CC3=C21,72.32257556915283,"{'max_spin': '0.8111968', 'spin_buried_vol': '37.882416', 'ionization_energy': '0.921644926071167', 'electron_affinity': '0.5754488706588745', 'bde': '101.85943', 'bde_diff': '-15.631714'}"
+[O]C1=C=C1C1(O)OOC1=O,72.27289152145386,"{'max_spin': '0.7566397', 'spin_buried_vol': '35.104877', 'ionization_energy': '1.416642427444458', 'electron_affinity': '0.6591412425041199', 'bde': '69.311554', 'bde_diff': '38.37951'}"
+N#CC(=C=O)N([NH])NOC=CO,138.7776353614671,"{'max_spin': '0.411733', 'spin_buried_vol': '35.046623', 'ionization_energy': '0.6486889123916626', 'electron_affinity': '-0.42864638566970825', 'bde': '81.09688', 'bde_diff': '-7.170128'}"
+C#C[N]C1(O)OO1,73.83481356927327,"{'max_spin': '0.33780906', 'spin_buried_vol': '37.804634', 'ionization_energy': '2.4777681827545166', 'electron_affinity': '0.6883607506752014', 'bde': '85.24882', 'bde_diff': '23.591827'}"
+CC(=CN1N=NOC2=[C]C3=NN=NC21NO3)NO,122.42295633575745,"{'max_spin': '0.76756', 'spin_buried_vol': '45.188175', 'ionization_energy': '0.9974160194396973', 'electron_affinity': '-0.03163660690188408', 'bde': '114.836266', 'bde_diff': '-46.36335'}"
+C#CC#CN(N=N[N]C)C1=NC(N=O)=N1,126.33951886849744,"{'max_spin': '0.37793505', 'spin_buried_vol': '34.48212', 'ionization_energy': '1.0455803871154785', 'electron_affinity': '0.06187497824430466', 'bde': '84.45004', 'bde_diff': '6.40432'}"
+CNN1C2=C3NN1C(CCC#C[CH]2)O3,98.78950875997545,"{'max_spin': '0.30415276', 'spin_buried_vol': '39.68261', 'ionization_energy': '-0.3999922573566437', 'electron_affinity': '-0.938619077205658', 'bde': '76.84946', 'bde_diff': '-13.404312'}"
+C=C=C=NO[O],39.288644909858704,"{'max_spin': '0.619327', 'spin_buried_vol': '20.254995', 'ionization_energy': '2.590653657913208', 'electron_affinity': '0.38965949416160583', 'bde': '86.00637', 'bde_diff': '-1.154808'}"
+[CH]=CN1COC=C1N,48.579084438937045,"{'max_spin': '0.7704826', 'spin_buried_vol': '29.417994', 'ionization_energy': '0.3312380611896515', 'electron_affinity': '-0.6238240003585815', 'bde': '111.163414', 'bde_diff': '-33.652603'}"
+[NH]C(=NOO)C(=O)ON1OC(=O)N(C(=O)c2nc2=O)O1,92.03481343814305,"{'max_spin': '0.42739463', 'spin_buried_vol': '42.614723', 'ionization_energy': '2.350327253341675', 'electron_affinity': '0.7276989221572876', 'bde': '99.07274', 'bde_diff': '-13.7187805'}"
+C=C(N)NNOC(=C=C=c1c(=C=O)c#cn1[CH]O)N=N,71.85156446695328,"{'max_spin': '0.3200719', 'spin_buried_vol': '37.85516', 'ionization_energy': '-0.24543532729148865', 'electron_affinity': '-0.8433225750923157', 'bde': '91.6142', 'bde_diff': '-25.530693'}"
+N#COC1(C(N)=O)C(ON[NH])=NC(=O)N1N=C=NC=O,119.21985256671907,"{'max_spin': '0.69931453', 'spin_buried_vol': '24.279707', 'ionization_energy': '0.9500619769096375', 'electron_affinity': '-0.37333568930625916', 'bde': '82.0251', 'bde_diff': '-3.2271118'}"
+CC=CC#Cc1c2c(=O)on1N=C1[CH]C(O)(OOO2)O1,106.26567845685142,"{'max_spin': '0.41244826', 'spin_buried_vol': '39.34634', 'ionization_energy': '1.6678266525268555', 'electron_affinity': '0.19961032271385193', 'bde': '97.85294', 'bde_diff': '-15.724747'}"
+CC(OC=[N])OC12OC3(C#CC(=O)N=NN1ON=N3)O2,69.69286358356476,"{'max_spin': '0.65237087', 'spin_buried_vol': '27.311407', 'ionization_energy': '2.042841672897339', 'electron_affinity': '0.581664502620697', 'bde': '98.007034', 'bde_diff': '-0.077949524'}"
+C=[C]C#N,75.00737869739532,"{'max_spin': '0.5617761', 'spin_buried_vol': '28.096184', 'ionization_energy': '2.0717544555664062', 'electron_affinity': '0.06979335099458694', 'bde': '104.95821', 'bde_diff': '6.671509'}"
+CC[N]N,67.31046783924104,"{'max_spin': '0.6837358', 'spin_buried_vol': '31.095627', 'ionization_energy': '-0.08872552961111069', 'electron_affinity': '-1.9668601751327515', 'bde': '77.8929', 'bde_diff': '1.9888306'}"
+[NH]C1C#C1,100.73918168885368,"{'max_spin': '0.4561159', 'spin_buried_vol': '32.61542', 'ionization_energy': '0.5320091843605042', 'electron_affinity': '-0.9048717021942139', 'bde': '94.02385', 'bde_diff': '0.0'}"
+C#CC(=C)[O],38.89681267738342,"{'max_spin': '0.77952564', 'spin_buried_vol': '27.873095', 'ionization_energy': '2.342420816421509', 'electron_affinity': '0.397253155708313', 'bde': '84.31303', 'bde_diff': '29.178467'}"
+[O]c1nc1=O,81.2469965219498,"{'max_spin': '0.7338106', 'spin_buried_vol': '34.317875', 'ionization_energy': '2.543623924255371', 'electron_affinity': '1.283405065536499', 'bde': '81.03476', 'bde_diff': '30.0'}"
+NC=CC([O])=O,42.927945137023926,"{'max_spin': '0.6889434', 'spin_buried_vol': '27.375114', 'ionization_energy': '1.8827029466629028', 'electron_affinity': '1.3527584075927734', 'bde': '111.26378', 'bde_diff': '-15.693619'}"
+C#CN[N]ON,115.61111174310956,"{'max_spin': '0.6472781', 'spin_buried_vol': '32.31181', 'ionization_energy': '0.5295232534408569', 'electron_affinity': '-1.0107598304748535', 'bde': '75.20756', 'bde_diff': '-0.67775726'}"
+[O]CNC1=C=N1,96.55799013376236,"{'max_spin': '0.3838168', 'spin_buried_vol': '25.32263', 'ionization_energy': '0.5273112058639526', 'electron_affinity': '-0.005753271281719208', 'bde': '104.87733', 'bde_diff': '-25.245018'}"
+CN=C=C([NH])C=O,114.8035346695355,"{'max_spin': '0.5987895', 'spin_buried_vol': '28.802889', 'ionization_energy': '0.6647934913635254', 'electron_affinity': '-0.36731430888175964', 'bde': '94.74519', 'bde_diff': '-3.0943527'}"
+C#CC1=NC1N=[N],74.29586456503185,"{'max_spin': '0.7206629', 'spin_buried_vol': '22.119047', 'ionization_energy': '0.39296549558639526', 'electron_affinity': '-1.3100403547286987', 'bde': '66.87496', 'bde_diff': '27.738586'}"
+NNC1=C([N]O)O1,97.64086753129959,"{'max_spin': '0.3020502', 'spin_buried_vol': '37.743378', 'ionization_energy': '0.039317790418863297', 'electron_affinity': '-0.6883153319358826', 'bde': '71.2023', 'bde_diff': '-0.00793457'}"
+[NH]NC(O)=C(O)OO,80.68736509765898,"{'max_spin': '0.60551697', 'spin_buried_vol': '25.691912', 'ionization_energy': '0.2812211215496063', 'electron_affinity': '-1.3160942792892456', 'bde': '80.19483', 'bde_diff': '-23.049477'}"
+N#CN=C(O)[C](N)NO,102.51591169834137,"{'max_spin': '0.36172217', 'spin_buried_vol': '45.60202', 'ionization_energy': '-0.5109558701515198', 'electron_affinity': '-0.6566212773323059', 'bde': '72.07316', 'bde_diff': '0.38744354'}"
+CC(=N)[C]1C=C=N1,107.22399985790254,"{'max_spin': '0.70119685', 'spin_buried_vol': '30.00073', 'ionization_energy': '0.512823224067688', 'electron_affinity': '-0.6969830393791199', 'bde': '77.09088', 'bde_diff': '12.211227'}"
+[CH2]N(O)C(CN)=NO,47.73204052448273,"{'max_spin': '0.7169356', 'spin_buried_vol': '33.57882', 'ionization_energy': '-0.5825833082199097', 'electron_affinity': '-1.2692501544952393', 'bde': '92.81158', 'bde_diff': '-23.781647'}"
+N#CC(N[O])=C1CN1,120.91914460488726,"{'max_spin': '0.4223731', 'spin_buried_vol': '24.959797', 'ionization_energy': '1.4221810102462769', 'electron_affinity': '-0.235090970993042', 'bde': '69.957855', 'bde_diff': '5.1495667'}"
+[CH2]C(=NOC)C(=O)C#CN=O,95.26911767252854,"{'max_spin': '0.2787208', 'spin_buried_vol': '32.460735', 'ionization_energy': '1.7678731679916382', 'electron_affinity': '-0.032512225210666656', 'bde': '87.77114', 'bde_diff': '0.0'}"
+[NH]C1=COCCC=N1,107.86295943600793,"{'max_spin': '0.43812972', 'spin_buried_vol': '40.13538', 'ionization_energy': '0.5003942251205444', 'electron_affinity': '-1.0781792402267456', 'bde': '82.77551', 'bde_diff': '-3.5078888'}"
+CC#CNC1=NN1O[NH],43.089623144694734,"{'max_spin': '0.7231703', 'spin_buried_vol': '28.676598', 'ionization_energy': '1.533262848854065', 'electron_affinity': '-0.6113322973251343', 'bde': '85.19721', 'bde_diff': '-9.76593'}"
+N#CC#CC#CN=C=NOOO[N]O,104.06129723574435,"{'max_spin': '0.51572806', 'spin_buried_vol': '28.713297', 'ionization_energy': '1.7139142751693726', 'electron_affinity': '-0.07679053395986557', 'bde': '77.10593', 'bde_diff': '-3.7202682'}"
+[N]=NC(=C=O)N=N,122.90410780906677,"{'max_spin': '0.5386592', 'spin_buried_vol': '24.837069', 'ionization_energy': '0.6232894062995911', 'electron_affinity': '-0.9157231450080872', 'bde': '66.505615', 'bde_diff': '0.0'}"
+NC1O[N]C1N1C=N1,71.53425681591034,"{'max_spin': '0.77431303', 'spin_buried_vol': '35.24991', 'ionization_energy': '1.4309899806976318', 'electron_affinity': '-1.2811366319656372', 'bde': '75.19029', 'bde_diff': '14.169502'}"
+[CH2]N=C1NO1,75.50101864337921,"{'max_spin': '0.48313564', 'spin_buried_vol': '24.6578', 'ionization_energy': '0.23410606384277344', 'electron_affinity': '-0.9934176802635193', 'bde': '90.36775', 'bde_diff': '-17.79956'}"
+[O]C12OC13N=C=C=C2OO3,76.4869527220726,"{'max_spin': '0.43617597', 'spin_buried_vol': '35.242054', 'ionization_energy': '2.263277292251587', 'electron_affinity': '1.258109450340271', 'bde': '95.97483', 'bde_diff': '30.0'}"
+CC1(C=[N])N=NN(NO)O1,63.908047752720975,"{'max_spin': '0.7404169', 'spin_buried_vol': '27.56305', 'ionization_energy': '1.4697825908660889', 'electron_affinity': '-0.3985854685306549', 'bde': '91.2806', 'bde_diff': '-18.65651'}"
+O=NC=C1N=C1N1[C]=C=C=N1,90.50899469852448,"{'max_spin': '0.5181208', 'spin_buried_vol': '29.997248', 'ionization_energy': '1.3197953701019287', 'electron_affinity': '0.2066146731376648', 'bde': '117.838646', 'bde_diff': '-29.048325'}"
+N[N]C(O)=C1CO1,112.5187445623534,"{'max_spin': '0.53544885', 'spin_buried_vol': '39.323338', 'ionization_energy': '0.37671634554862976', 'electron_affinity': '-0.7396502494812012', 'bde': '70.631805', 'bde_diff': '-4.8292847'}"
+N=NN([O])C(=C=O)ON,166.1297307674374,"{'max_spin': '0.41552627', 'spin_buried_vol': '37.77953', 'ionization_energy': '1.0365301370620728', 'electron_affinity': '-0.07198400050401688', 'bde': '73.639275', 'bde_diff': '3.5004654'}"
+C#C[N]C(=O)O,69.80119218996592,"{'max_spin': '0.4395316', 'spin_buried_vol': '34.93495', 'ionization_energy': '3.237537384033203', 'electron_affinity': '1.4847370386123657', 'bde': '91.661896', 'bde_diff': '21.470634'}"
+[CH2]N(C)N(O)C(=O)C=NO,42.66184997558594,"{'max_spin': '0.8478832', 'spin_buried_vol': '35.05601', 'ionization_energy': '-0.555256187915802', 'electron_affinity': '-1.3398256301879883', 'bde': '95.24327', 'bde_diff': '-16.684738'}"
+N#CC(=O)N[O],56.056934952735915,"{'max_spin': '0.56308764', 'spin_buried_vol': '23.652092', 'ionization_energy': '2.7942898273468018', 'electron_affinity': '0.5931809544563293', 'bde': '80.51754', 'bde_diff': '7.7547226'}"
+CN[N]C#CONC(=COOO)OO,121.22133524077279,"{'max_spin': '0.35068956', 'spin_buried_vol': '33.034084', 'ionization_energy': '0.436736136674881', 'electron_affinity': '-0.7075470685958862', 'bde': '72.134674', 'bde_diff': '2.6472397'}"
+CN(N=NC(O)=CC#N)O[O],74.88543621131353,"{'max_spin': '0.63399714', 'spin_buried_vol': '28.880177', 'ionization_energy': '1.7009137868881226', 'electron_affinity': '0.2914189100265503', 'bde': '85.874886', 'bde_diff': '-3.2242737'}"
+N=C(N)N=C1[CH]O1,91.24963712692261,"{'max_spin': '0.6835892', 'spin_buried_vol': '25.429098', 'ionization_energy': '0.6174221038818359', 'electron_affinity': '-0.23900547623634338', 'bde': '102.82127', 'bde_diff': '-4.664482'}"
+N#CON(C#N)C1(O)ON1N(O)[N]CN,115.88474011421204,"{'max_spin': '0.5716213', 'spin_buried_vol': '44.465805', 'ionization_energy': '0.6313570737838745', 'electron_affinity': '-0.0786973163485527', 'bde': '87.84901', 'bde_diff': '-13.199951'}"
+CC(=O)C(N)C[O],52.98435500689915,"{'max_spin': '0.8960257', 'spin_buried_vol': '28.194704', 'ionization_energy': '1.5712201595306396', 'electron_affinity': '0.5050380825996399', 'bde': '104.31515', 'bde_diff': '-28.03469'}"
+[CH]=CC#CON,83.35984964030129,"{'max_spin': '0.81402475', 'spin_buried_vol': '24.5606', 'ionization_energy': '1.213035225868225', 'electron_affinity': '-0.4309625029563904', 'bde': '111.231026', 'bde_diff': '-20.678116'}"
+CC(=O)N(N=C=COC#N)C(=CN)NN=[N],83.18503081798553,"{'max_spin': '0.7562867', 'spin_buried_vol': '20.999365', 'ionization_energy': '0.3315747082233429', 'electron_affinity': '-1.2288508415222168', 'bde': '74.398895', 'bde_diff': '10.917206'}"
+N#CC(=CN)O[O],89.11093274184636,"{'max_spin': '0.41758052', 'spin_buried_vol': '26.653164', 'ionization_energy': '1.6999092102050781', 'electron_affinity': '0.23885658383369446', 'bde': '85.55674', 'bde_diff': '2.5429459'}"
+C=C[C]=CO,105.40524160861969,"{'max_spin': '0.59270495', 'spin_buried_vol': '35.04049', 'ionization_energy': '0.845432460308075', 'electron_affinity': '-0.6510147452354431', 'bde': '109.68411', 'bde_diff': '-34.94123'}"
+N=NC(=O)[N]O,80.21376717090607,"{'max_spin': '0.50035566', 'spin_buried_vol': '30.23155', 'ionization_energy': '2.3955788612365723', 'electron_affinity': '0.8915296196937561', 'bde': '86.665276', 'bde_diff': '-21.360481'}"
+C1=NN=NC2=N[CH]C=12,127.69840380123685,"{'max_spin': '0.57686067', 'spin_buried_vol': '38.55245', 'ionization_energy': '1.5294008255004883', 'electron_affinity': '0.13326823711395264', 'bde': '77.10956', 'bde_diff': '0.0'}"
+C[N]N=C(C#N)C=O,92.71188340868268,"{'max_spin': '0.3068707', 'spin_buried_vol': '41.224754', 'ionization_energy': '1.1595804691314697', 'electron_affinity': '0.8856582641601562', 'bde': '90.784164', 'bde_diff': '-1.3791885'}"
+[O]C#CN(O)C1(OO)OO1,117.31360902956553,"{'max_spin': '0.38173947', 'spin_buried_vol': '45.140106', 'ionization_energy': '1.5715047121047974', 'electron_affinity': '0.536406934261322', 'bde': '65.04064', 'bde_diff': '14.174446'}"
+N#Cn1c#c[nH]c1=NON=NN(C#CC=O)N1[N]OO1,152.06942185333796,"{'max_spin': '0.53194946', 'spin_buried_vol': '30.79002', 'ionization_energy': '1.0959032773971558', 'electron_affinity': '-0.3905792236328125', 'bde': '72.43035', 'bde_diff': '7.4507675'}"
+[O]OC=NN=C=C1C#CN=C1N=O,93.28108501434326,"{'max_spin': '0.3123002', 'spin_buried_vol': '33.896095', 'ionization_energy': '1.71254301071167', 'electron_affinity': '0.5526757836341858', 'bde': '88.77974', 'bde_diff': '21.754234'}"
+N=CN1O[CH]CO1,67.87225496768951,"{'max_spin': '0.82308644', 'spin_buried_vol': '34.026577', 'ionization_energy': '0.06555167585611343', 'electron_affinity': '-1.062638759613037', 'bde': '96.01322', 'bde_diff': '0.0'}"
+N#CC=[C]N,60.88163101673126,"{'max_spin': '0.88745207', 'spin_buried_vol': '30.254234', 'ionization_energy': '-0.020404662936925888', 'electron_affinity': '-0.09594700485467911', 'bde': '106.59414', 'bde_diff': '-14.8020935'}"
+C[N]ON,72.62491660458701,"{'max_spin': '0.79230624', 'spin_buried_vol': '29.56976', 'ionization_energy': '1.1166292428970337', 'electron_affinity': '-1.3408937454223633', 'bde': '80.33656', 'bde_diff': '3.2121582'}"
+NOOC(=O)[N]C12N=C1O2,70.48762952429908,"{'max_spin': '0.48997048', 'spin_buried_vol': '28.77054', 'ionization_energy': '2.4443178176879883', 'electron_affinity': '1.40963876247406', 'bde': '103.331375', 'bde_diff': '-18.948166'}"
+C=C(C#CC)[N]N,110.72649959155491,"{'max_spin': '0.49485543', 'spin_buried_vol': '30.540697', 'ionization_energy': '0.429333359003067', 'electron_affinity': '-0.9644134640693665', 'bde': '75.0215', 'bde_diff': '5.2076263'}"
+NC1(N)[N]N1,70.81641387939453,"{'max_spin': '0.70424366', 'spin_buried_vol': '31.028597', 'ionization_energy': '0.22647422552108765', 'electron_affinity': '-1.118460774421692', 'bde': '86.781265', 'bde_diff': '0.0'}"
+C#CC(C#CN(OO)N(N=N)OC#N)C[O],63.072885632514954,"{'max_spin': '0.79174465', 'spin_buried_vol': '27.660118', 'ionization_energy': '1.9941678047180176', 'electron_affinity': '0.7166072726249695', 'bde': '104.258545', 'bde_diff': '-26.712349'}"
+C#C[N]NN,124.16428135122571,"{'max_spin': '0.40215617', 'spin_buried_vol': '32.94387', 'ionization_energy': '0.49453169107437134', 'electron_affinity': '-0.576010525226593', 'bde': '71.53463', 'bde_diff': '1.4077377'}"
+CC1=CC2(C)N=C=C2[N]O1,127.50003562654769,"{'max_spin': '0.94203323', 'spin_buried_vol': '36.39705', 'ionization_energy': '0.9342201352119446', 'electron_affinity': '-0.4934232831001282', 'bde': '68.90623', 'bde_diff': '20.641953'}"
+C#CC(=O)N=N[N]N=N,78.05257564783096,"{'max_spin': '0.4511232', 'spin_buried_vol': '25.608736', 'ionization_energy': '1.0589580535888672', 'electron_affinity': '1.0260751247406006', 'bde': '93.0795', 'bde_diff': '-17.92546'}"
+C[C](N)C=C=CO,90.44499349594118,"{'max_spin': '0.38520265', 'spin_buried_vol': '38.96066', 'ionization_energy': '-0.8807939291000366', 'electron_affinity': '-1.2014936208724976', 'bde': '77.801476', 'bde_diff': '4.968277'}"
+N=N[CH]N=C(O)N1OOOC23N=C1OC(=C2ON=O)N3,145.81528162956238,"{'max_spin': '0.31823552', 'spin_buried_vol': '36.512314', 'ionization_energy': '0.559335470199585', 'electron_affinity': '-0.48737746477127075', 'bde': '72.44379', 'bde_diff': '-7.867447'}"
+C=N[N]ON1N=C(NON=O)N=C=NOOC2=C=CN21,86.63006069830486,"{'max_spin': '0.6406768', 'spin_buried_vol': '31.936392', 'ionization_energy': '0.4936520457267761', 'electron_affinity': '-0.3841952979564667', 'bde': '85.26404', 'bde_diff': '-3.7673874'}"
+C=C[N]N,102.62414157390594,"{'max_spin': '0.42870098', 'spin_buried_vol': '24.05919', 'ionization_energy': '0.23884494602680206', 'electron_affinity': '-1.2425122261047363', 'bde': '74.23458', 'bde_diff': '6.277893'}"
+[O]N=C=C=O,76.6069498062134,"{'max_spin': '0.48139906', 'spin_buried_vol': '19.17149', 'ionization_energy': '1.8827036619186401', 'electron_affinity': '0.5393444895744324', 'bde': '81.59856', 'bde_diff': '30.0'}"
+N=NN(C=O)[C]1N=N1,76.71207848617009,"{'max_spin': '0.8896038', 'spin_buried_vol': '36.563637', 'ionization_energy': '0.47320055961608887', 'electron_affinity': '-0.17745167016983032', 'bde': '105.34529', 'bde_diff': '-31.671417'}"
+N#CC1=C(N=O)C23[CH]N=NC1=C2O3,112.02516496181488,"{'max_spin': '0.61562616', 'spin_buried_vol': '42.806473', 'ionization_energy': '1.6880393028259277', 'electron_affinity': '0.40653327107429504', 'bde': '71.358665', 'bde_diff': '0.0'}"
+N=c1cc1ON[O],146.2502117753029,"{'max_spin': '0.47646162', 'spin_buried_vol': '29.346703', 'ionization_energy': '1.1698851585388184', 'electron_affinity': '-0.2917264699935913', 'bde': '73.36027', 'bde_diff': '5.967331'}"
+[O]c1c2noon-2n2oc1C#CC2=O,135.87844118475914,"{'max_spin': '0.18946357', 'spin_buried_vol': '45.35162', 'ionization_energy': '2.438791275024414', 'electron_affinity': '1.298133373260498', 'bde': '76.21598', 'bde_diff': '30.0'}"
+C[C]=C(C)CO,76.24858450889587,"{'max_spin': '0.7777015', 'spin_buried_vol': '40.13366', 'ionization_energy': '0.29297924041748047', 'electron_affinity': '-1.0389256477355957', 'bde': '105.98707', 'bde_diff': '-24.3927'}"
+CC#CN=C=N[N]CO,114.06286062513078,"{'max_spin': '0.5440018', 'spin_buried_vol': '33.81357', 'ionization_energy': '1.0686827898025513', 'electron_affinity': '-0.5308948159217834', 'bde': '85.962585', 'bde_diff': '2.7258377'}"
+OC1=N[C]=N1,79.0832520042147,"{'max_spin': '0.7448928', 'spin_buried_vol': '26.495064', 'ionization_energy': '1.427644968032837', 'electron_affinity': '0.17822694778442383', 'bde': '108.584724', 'bde_diff': '-14.853729'}"
+C=CN=CN[O],116.18195398364747,"{'max_spin': '0.36859915', 'spin_buried_vol': '21.567562', 'ionization_energy': '1.3522435426712036', 'electron_affinity': '-0.3426758646965027', 'bde': '74.88595', 'bde_diff': '1.5904312'}"
+O[C]1C#C1,61.487033009529114,"{'max_spin': '0.37181848', 'spin_buried_vol': '30.077957', 'ionization_energy': '-0.5348987579345703', 'electron_affinity': '-0.8551663756370544', 'bde': '103.23758', 'bde_diff': '-11.192902'}"
+N#CC(O)=C1CC1=C[O],138.87837839978081,"{'max_spin': '0.33450413', 'spin_buried_vol': '41.98496', 'ionization_energy': '1.4717618227005005', 'electron_affinity': '0.18955948948860168', 'bde': '72.57812', 'bde_diff': '7.4742737'}"
+[N]=CN(C#N)C=O,53.19501791681562,"{'max_spin': '0.8443781', 'spin_buried_vol': '24.923296', 'ionization_energy': '2.1467907428741455', 'electron_affinity': '0.12542080879211426', 'bde': '99.08194', 'bde_diff': '-2.0371323'}"
+[CH2]NOC(ON)=C(C#N)ON1OC12C(=C=O)ON2N=N,46.49802601337433,"{'max_spin': '0.6338009', 'spin_buried_vol': '28.188072', 'ionization_energy': '-0.28490015864372253', 'electron_affinity': '-0.8788588643074036', 'bde': '94.648186', 'bde_diff': '-20.856087'}"
+NN1[CH]NNN(C(=O)O)N1,48.74212145805359,"{'max_spin': '0.8270565', 'spin_buried_vol': '40.094948', 'ionization_energy': '-1.4946938753128052', 'electron_affinity': '-1.5106215476989746', 'bde': '94.703674', 'bde_diff': '-23.146866'}"
+N#CC12OC3(C1C=N)N1N=C(O[O])OC13c1nn[nH]c12,45.45233952999115,"{'max_spin': '0.55612975', 'spin_buried_vol': '23.258827', 'ionization_energy': '2.566554307937622', 'electron_affinity': '0.7061766982078552', 'bde': '91.00819', 'bde_diff': '-4.1143723'}"
+C=NN(C#N)ON(C)N[O],145.02152369703566,"{'max_spin': '0.50442606', 'spin_buried_vol': '36.699116', 'ionization_energy': '1.2369253635406494', 'electron_affinity': '-0.16375482082366943', 'bde': '71.109215', 'bde_diff': '2.4070587'}"
+N[CH]NC(=O)N=O,53.44420063495636,"{'max_spin': '0.58293', 'spin_buried_vol': '32.590702', 'ionization_energy': '-0.3369463384151459', 'electron_affinity': '-1.0316866636276245', 'bde': '90.114204', 'bde_diff': '0.0'}"
+N#CN1C(N[N]O)=C2C#CC1(N=CN)O2,125.85990626471383,"{'max_spin': '0.40317008', 'spin_buried_vol': '43.06396', 'ionization_energy': '0.41090819239616394', 'electron_affinity': '-0.8553510308265686', 'bde': '75.58328', 'bde_diff': '-4.758667'}"
+CO[N]C#CN(N=CO)ONC(=N)O,158.55978393554688,"{'max_spin': '0.49993515', 'spin_buried_vol': '33.55654', 'ionization_energy': '0.835475742816925', 'electron_affinity': '-0.31702038645744324', 'bde': '73.84216', 'bde_diff': '11.513496'}"
+O[N]ON=c1nn1,139.62727521998542,"{'max_spin': '0.59022814', 'spin_buried_vol': '25.914877', 'ionization_energy': '0.7098324298858643', 'electron_affinity': '-0.4465778172016144', 'bde': '76.432175', 'bde_diff': '-3.1537552'}"
+C=[C]C=NC(=O)OOC#N,65.73950934410095,"{'max_spin': '0.81675446', 'spin_buried_vol': '31.577232', 'ionization_energy': '1.5005680322647095', 'electron_affinity': '0.34989020228385925', 'bde': '110.69167', 'bde_diff': '-7.9589996'}"
+N#CNC1=NN(O)N2C(=O)C2(N([NH])O)C1=O,99.38712015322278,"{'max_spin': '0.47504485', 'spin_buried_vol': '31.426903', 'ionization_energy': '1.103554129600525', 'electron_affinity': '0.23313704133033752', 'bde': '80.6855', 'bde_diff': '-9.459572'}"
+C#C[N]N(N=CO)OC=NC,141.31387136876583,"{'max_spin': '0.4453866', 'spin_buried_vol': '42.853928', 'ionization_energy': '0.8703522086143494', 'electron_affinity': '0.12319345027208328', 'bde': '74.770004', 'bde_diff': '2.643402'}"
+C[C]1OC2=C(C#CN)OOC23C(=N)N(C)NOC3=C1O,131.02124050153154,"{'max_spin': '0.22342603', 'spin_buried_vol': '56.155304', 'ionization_energy': '0.05389014258980751', 'electron_affinity': '-1.0527527332305908', 'bde': '80.103676', 'bde_diff': '-8.113113'}"
+NC=CO[N]ON1N=C1O,133.21523153781894,"{'max_spin': '0.61412257', 'spin_buried_vol': '39.362434', 'ionization_energy': '0.8749858140945435', 'electron_affinity': '-0.6755880117416382', 'bde': '76.78429', 'bde_diff': '4.752098'}"
+[O]NC(=NO)NC(=O)O,117.95813608169556,"{'max_spin': '0.29365435', 'spin_buried_vol': '35.433872', 'ionization_energy': '1.802695870399475', 'electron_affinity': '-0.4094015061855316', 'bde': '74.552315', 'bde_diff': '5.9514084'}"
+C=C([O])OCOOC,104.67358086790357,"{'max_spin': '0.8023965', 'spin_buried_vol': '28.710213', 'ionization_energy': '1.7498902082443237', 'electron_affinity': '0.16530439257621765', 'bde': '71.41404', 'bde_diff': '25.565918'}"
+O=CN[N]N=c1nc2oc2c2ooon12,170.7926321199962,"{'max_spin': '0.28969374', 'spin_buried_vol': '39.433647', 'ionization_energy': '0.9952842593193054', 'electron_affinity': '-0.4221257269382477', 'bde': '74.65373', 'bde_diff': '9.729843'}"
+CCC=C[NH],74.14645704201288,"{'max_spin': '0.4746607', 'spin_buried_vol': '38.10448', 'ionization_energy': '1.2254332304000854', 'electron_affinity': '-0.856894314289093', 'bde': '85.885765', 'bde_diff': '-4.041359'}"
+C=CC(C#C[O])=C1NO1,123.29300058739526,"{'max_spin': '0.60683537', 'spin_buried_vol': '39.83738', 'ionization_energy': '1.316131830215454', 'electron_affinity': '0.18842586874961853', 'bde': '68.96899', 'bde_diff': '-1.6414185'}"
+[O]N(N=C=O)N=NOC(=O)OO,109.80552715063095,"{'max_spin': '0.42490867', 'spin_buried_vol': '31.05096', 'ionization_energy': '1.7619816064834595', 'electron_affinity': '0.42606958746910095', 'bde': '72.93212', 'bde_diff': '23.376236'}"
+[NH]C(=O)C#CN,58.80810511112213,"{'max_spin': '0.8518893', 'spin_buried_vol': '26.40257', 'ionization_energy': '2.241471290588379', 'electron_affinity': '1.080403447151184', 'bde': '111.55272', 'bde_diff': '-23.546524'}"
+N=NC#CC([O])=O,61.742245614528656,"{'max_spin': '0.4662197', 'spin_buried_vol': '35.05323', 'ionization_energy': '2.7559380531311035', 'electron_affinity': '2.129082679748535', 'bde': '110.750786', 'bde_diff': '-41.78212'}"
+[O]OCc1nc(-n2n3oon2C2=C4ON4C(=N3)O2)n[nH]1,93.69730103867394,"{'max_spin': '0.39643297', 'spin_buried_vol': '26.00473', 'ionization_energy': '1.7832006216049194', 'electron_affinity': '0.1921420395374298', 'bde': '86.02859', 'bde_diff': '1.9777069'}"
+N#CC[N]CO,45.16948914527893,"{'max_spin': '0.82837474', 'spin_buried_vol': '36.588226', 'ionization_energy': '2.0909011363983154', 'electron_affinity': '-0.6403898000717163', 'bde': '97.4451', 'bde_diff': '-15.149551'}"
+[CH2]NC=C=N,39.28261315822601,"{'max_spin': '0.7174385', 'spin_buried_vol': '25.15454', 'ionization_energy': '-0.7738675475120544', 'electron_affinity': '-1.653884768486023', 'bde': '89.24236', 'bde_diff': '-27.591255'}"
+CC(NO[NH])=C1N=NN1C#N,107.31632029158727,"{'max_spin': '0.64919454', 'spin_buried_vol': '26.870869', 'ionization_energy': '1.1037347316741943', 'electron_affinity': '-0.475816935300827', 'bde': '85.9196', 'bde_diff': '-15.206352'}"
+N#C[C]=CN,96.55251404855932,"{'max_spin': '0.5546065', 'spin_buried_vol': '32.399338', 'ionization_energy': '1.6421606540679932', 'electron_affinity': '-0.01692666858434677', 'bde': '107.61175', 'bde_diff': '-15.819702'}"
+NC([O])=C=C=C1C#CO1,104.92900488206317,"{'max_spin': '0.3441382', 'spin_buried_vol': '37.13163', 'ionization_energy': '0.375896155834198', 'electron_affinity': '-0.4381427466869354', 'bde': '60.90046', 'bde_diff': '15.031761'}"
+[O]C(C=O)N=O,78.62112316063471,"{'max_spin': '0.36446553', 'spin_buried_vol': '30.975946', 'ionization_energy': '2.8793978691101074', 'electron_affinity': '1.2108367681503296', 'bde': '105.181755', 'bde_diff': '-46.073036'}"
+CN=C=C=[C]C#CN=NO,105.55986693075727,"{'max_spin': '0.26807442', 'spin_buried_vol': '31.140844', 'ionization_energy': '0.48890963196754456', 'electron_affinity': '-0.39468255639076233', 'bde': '82.61353', 'bde_diff': '-2.9496384'}"
+[NH]C(O)OOn1[nH]oc2nn1-2,93.64530114616667,"{'max_spin': '0.41815928', 'spin_buried_vol': '27.565598', 'ionization_energy': '1.613633632659912', 'electron_affinity': '0.20478177070617676', 'bde': '106.0143', 'bde_diff': '-30.231491'}"
+OC#C[C]1NOO1,64.65331906080247,"{'max_spin': '0.48340788', 'spin_buried_vol': '34.76708', 'ionization_energy': '-0.21414120495319366', 'electron_affinity': '-0.9306684136390686', 'bde': '82.251564', 'bde_diff': '-12.579109'}"
+[O]N(C=O)C12C3=C=C4N1OC4(N=C1N=C12)C3=O,84.38610254866737,"{'max_spin': '0.801915', 'spin_buried_vol': '48.302814', 'ionization_energy': '1.382686734199524', 'electron_affinity': '0.488349050283432', 'bde': '75.449745', 'bde_diff': '18.594604'}"
+N=NC1(NN)N([O])C12N(N=O)ON2OC1=C=NOO1,102.77314354692186,"{'max_spin': '0.37320057', 'spin_buried_vol': '45.384697', 'ionization_energy': '1.109618902206421', 'electron_affinity': '0.2805953323841095', 'bde': '87.84165', 'bde_diff': '-21.614464'}"
+N=C=N[O],43.93643671274185,"{'max_spin': '0.498502', 'spin_buried_vol': '18.861536', 'ionization_energy': '2.480956792831421', 'electron_affinity': '0.37639912962913513', 'bde': '85.978645', 'bde_diff': '-3.090828'}"
+CC1=NC1=C[O],155.0920855998993,"{'max_spin': '0.52334154', 'spin_buried_vol': '37.146015', 'ionization_energy': '1.138277292251587', 'electron_affinity': '-0.26993387937545776', 'bde': '71.76369', 'bde_diff': '15.479591'}"
+CC(=O)[N]NOO,91.61888083389827,"{'max_spin': '0.4037382', 'spin_buried_vol': '40.75534', 'ionization_energy': '1.2377198934555054', 'electron_affinity': '0.6019236445426941', 'bde': '79.9755', 'bde_diff': '-2.5161972'}"
+C#CN=C1C2[CH]CNC12,74.25086236000061,"{'max_spin': '0.7735337', 'spin_buried_vol': '37.927547', 'ionization_energy': '-0.04889645799994469', 'electron_affinity': '-1.3380266427993774', 'bde': '93.71625', 'bde_diff': '-4.8962555'}"
+NC1N=C2OO[C]1N2On1[nH]on2n1OC2=C1C#C1,85.22830681289946,"{'max_spin': '0.34890506', 'spin_buried_vol': '43.778774', 'ionization_energy': '0.24636739492416382', 'electron_affinity': '-0.533648669719696', 'bde': '95.54556', 'bde_diff': '-20.924164'}"
+CC1=C2OC([O])=C=C2O1,111.169419622847,"{'max_spin': '0.88589096', 'spin_buried_vol': '37.709297', 'ionization_energy': '0.9050722718238831', 'electron_affinity': '0.00633857399225235', 'bde': '60.961235', 'bde_diff': '22.189728'}"
+C=C(C)[C]=O,54.54873945883342,"{'max_spin': '0.6553917', 'spin_buried_vol': '33.065002', 'ionization_energy': '-0.13931629061698914', 'electron_affinity': '-1.0623472929000854', 'bde': '90.458374', 'bde_diff': '-0.6717453'}"
+O=[C]NNC1(C=O)N=NO1,111.49004305260522,"{'max_spin': '0.41497743', 'spin_buried_vol': '30.916378', 'ionization_energy': '0.572352945804596', 'electron_affinity': '-0.3676377832889557', 'bde': '95.093956', 'bde_diff': '-14.375175'}"
+[N]=NC=N,71.65930940423692,"{'max_spin': '0.7374248', 'spin_buried_vol': '20.982798', 'ionization_energy': '0.5284937620162964', 'electron_affinity': '-1.4449552297592163', 'bde': '62.53196', 'bde_diff': '35.031258'}"
+N=N[N]C1=C=C1C#COn1[nH]o1,90.11817224536625,"{'max_spin': '0.37347424', 'spin_buried_vol': '31.45959', 'ionization_energy': '0.759965717792511', 'electron_affinity': '0.298596054315567', 'bde': '83.22769', 'bde_diff': '-9.80896'}"
+N=NN(N)[N]C#CN,110.44930693081446,"{'max_spin': '0.37062466', 'spin_buried_vol': '40.231884', 'ionization_energy': '0.3891603946685791', 'electron_affinity': '-0.5084473490715027', 'bde': '68.796585', 'bde_diff': '7.359329'}"
+[N]=C(ON)C(O)NC#N,88.34811456501482,"{'max_spin': '0.7569652', 'spin_buried_vol': '33.21211', 'ionization_energy': '1.6091893911361694', 'electron_affinity': '-0.03962411731481552', 'bde': '100.089584', 'bde_diff': '-21.502083'}"
+C=N[C](C)C1=C2CC(=CN)OC21,105.68165075778961,"{'max_spin': '0.29651088', 'spin_buried_vol': '45.507195', 'ionization_energy': '-0.3256732225418091', 'electron_affinity': '-1.0650495290756226', 'bde': '75.16424', 'bde_diff': '0.16007233'}"
+C=NON(C#CN(N=N)ON=O)N=C1N([NH])N1NCN,104.01065417698452,"{'max_spin': '0.6395886', 'spin_buried_vol': '27.51235', 'ionization_energy': '0.6882607340812683', 'electron_affinity': '-0.5375411510467529', 'bde': '88.07984', 'bde_diff': '-15.146782'}"
+N=C([CH]O)NO,91.14302582400185,"{'max_spin': '0.53387064', 'spin_buried_vol': '32.990135', 'ionization_energy': '0.5044967532157898', 'electron_affinity': '-1.1081000566482544', 'bde': '86.32923', 'bde_diff': '-16.821304'}"
+N#C[N]ON=N,79.2389409201486,"{'max_spin': '0.5113266', 'spin_buried_vol': '31.17251', 'ionization_energy': '2.357051134109497', 'electron_affinity': '0.685526430606842', 'bde': '81.17818', 'bde_diff': '-7.162224'}"
+C=NC1=C[C]=N1,130.30858606312955,"{'max_spin': '0.34802684', 'spin_buried_vol': '31.865866', 'ionization_energy': '0.9591087698936462', 'electron_affinity': '-0.07210247963666916', 'bde': '97.91282', 'bde_diff': '1.2986908'}"
+N#CN1NONN(O[NH])O1,34.29465733255659,"{'max_spin': '0.82028306', 'spin_buried_vol': '23.187273', 'ionization_energy': '2.161485433578491', 'electron_affinity': '-0.5968656539916992', 'bde': '85.984146', 'bde_diff': '-11.714851'}"
+N[C]1N=CN1,59.971144676208496,"{'max_spin': '0.4574418', 'spin_buried_vol': '32.843235', 'ionization_energy': '-1.6941968202590942', 'electron_affinity': '-1.551923155784607', 'bde': '91.28476', 'bde_diff': '4.2611694'}"
+[NH]C=C=N,84.8578463111605,"{'max_spin': '0.5383447', 'spin_buried_vol': '22.766031', 'ionization_energy': '0.5140844583511353', 'electron_affinity': '-0.9302433729171753', 'bde': '85.46608', 'bde_diff': '-22.368324'}"
+[N]=NN1C(=O)C1C#N,118.0276052015168,"{'max_spin': '0.7432348', 'spin_buried_vol': '22.975092', 'ionization_energy': '1.239912986755371', 'electron_affinity': '-0.35284098982810974', 'bde': '69.838234', 'bde_diff': '24.407188'}"
+C=N[C]1NN(O)C1=C=O,73.1343190073967,"{'max_spin': '0.39951554', 'spin_buried_vol': '43.110096', 'ionization_energy': '-0.5320842266082764', 'electron_affinity': '-0.9455799460411072', 'bde': '83.447365', 'bde_diff': '-11.318939'}"
+[O]N(O)OC(ON(O)N=O)=C1NN1,131.7268652319908,"{'max_spin': '0.46573564', 'spin_buried_vol': '39.509636', 'ionization_energy': '0.8675597310066223', 'electron_affinity': '0.17196255922317505', 'bde': '74.618706', 'bde_diff': '-0.74832153'}"
+N#COC(=O)C(=O)OC(=O)N([N]O)C1(ONN)NC1N,122.9573166029794,"{'max_spin': '0.6854893', 'spin_buried_vol': '48.87715', 'ionization_energy': '1.1762969493865967', 'electron_affinity': '0.19706422090530396', 'bde': '77.93986', 'bde_diff': '-4.858116'}"
+O=C[N]N=O,60.777165847165236,"{'max_spin': '0.45623466', 'spin_buried_vol': '25.816011', 'ionization_energy': '2.042187452316284', 'electron_affinity': '1.086307168006897', 'bde': '84.0562', 'bde_diff': '10.803215'}"
+[CH]=C(CO)N(N)C12C#CN(N=N)C34NC(=NNN=C13)N24,138.98233708313532,"{'max_spin': '0.3459529', 'spin_buried_vol': '38.961933', 'ionization_energy': '0.7031904458999634', 'electron_affinity': '-0.3417780101299286', 'bde': '109.78907', 'bde_diff': '-33.55317'}"
+[N]=CC1=NC2OC12,40.0589486019952,"{'max_spin': '0.691192', 'spin_buried_vol': '24.117167', 'ionization_energy': '1.5617653131484985', 'electron_affinity': '-0.6119871139526367', 'bde': '90.46004', 'bde_diff': '6.7455597'}"
+C=[C]OOC#CNN(N=C=O)C1=NC(=O)COC1=CO,90.85232914345605,"{'max_spin': '0.7251785', 'spin_buried_vol': '33.18181', 'ionization_energy': '0.7571355104446411', 'electron_affinity': '0.1399918496608734', 'bde': '111.27106', 'bde_diff': '-39.552032'}"
+C=C1[CH]C=C(C)O1,111.71049499511719,"{'max_spin': '0.33735085', 'spin_buried_vol': '28.578037', 'ionization_energy': '0.12116355448961258', 'electron_affinity': '-1.237065076828003', 'bde': '73.31004', 'bde_diff': '0.0'}"
+CN(O)c1nn(C2(OO)OC2([O])N=C=C=NN=O)o1,123.27449107170105,"{'max_spin': '0.34310973', 'spin_buried_vol': '40.429977', 'ionization_energy': '0.7158128619194031', 'electron_affinity': '-0.0024587810039520264', 'bde': '100.56641', 'bde_diff': '-24.073929'}"
+N#CC([O])=NC#CN=C(ON)C1(N=N)NN1ON,65.76991826295853,"{'max_spin': '0.41155133', 'spin_buried_vol': '36.347485', 'ionization_energy': '1.789560079574585', 'electron_affinity': '1.044736385345459', 'bde': '94.62647', 'bde_diff': '-26.212418'}"
+N#CC#CN(C=N[CH]N)N=O,81.29449713230134,"{'max_spin': '0.29496878', 'spin_buried_vol': '31.022003', 'ionization_energy': '-0.5802520513534546', 'electron_affinity': '-1.2769399881362915', 'bde': '79.32775', 'bde_diff': '0.0'}"
+C=N[C](C#CC=C=N)CC,106.8236431479454,"{'max_spin': '0.31015494', 'spin_buried_vol': '47.33139', 'ionization_energy': '-0.06340289860963821', 'electron_affinity': '-0.9322880506515503', 'bde': '73.30599', 'bde_diff': '-7.245514'}"
+[CH]=CNO,71.14898792334964,"{'max_spin': '0.8681182', 'spin_buried_vol': '24.652634', 'ionization_energy': '1.1617674827575684', 'electron_affinity': '-0.5270219445228577', 'bde': '110.79778', 'bde_diff': '-41.493683'}"
+CC(=[C]ON=N)C(=N)N,102.20321568420954,"{'max_spin': '0.7183116', 'spin_buried_vol': '44.263596', 'ionization_energy': '0.5593152046203613', 'electron_affinity': '-0.12806308269500732', 'bde': '110.54501', 'bde_diff': '-37.068474'}"
+[C]#COOC1=C=NN2C(N)=C=NON12,102.31550724591527,"{'max_spin': '0.23408271', 'spin_buried_vol': '41.85344', 'ionization_energy': '1.109782099723816', 'electron_affinity': '0.7948852181434631', 'bde': '124.49048', 'bde_diff': '-36.396393'}"
+CCN([O])C#N,100.83127218697753,"{'max_spin': '0.5168244', 'spin_buried_vol': '30.815601', 'ionization_energy': '2.101407527923584', 'electron_affinity': '0.12200234085321426', 'bde': '74.52661', 'bde_diff': '19.676651'}"
+[CH2]C(C#N)=NNC,98.8688183426857,"{'max_spin': '0.33161518', 'spin_buried_vol': '40.449577', 'ionization_energy': '0.3572239279747009', 'electron_affinity': '-0.9277439713478088', 'bde': '86.45171', 'bde_diff': '0.0'}"
+CN=C(O[CH]C(=NC)N(N)OO)C(N=O)=NN=N,150.60653460025787,"{'max_spin': '0.36348027', 'spin_buried_vol': '43.78055', 'ionization_energy': '0.8743740916252136', 'electron_affinity': '-0.2943834960460663', 'bde': '90.820175', 'bde_diff': '-20.200066'}"
+CN=NOON1OC(NC)N=C1N(C#N)ON[N]ON,118.02017865862165,"{'max_spin': '0.7052198', 'spin_buried_vol': '35.026726', 'ionization_energy': '0.5537081360816956', 'electron_affinity': '-0.6369783282279968', 'bde': '73.97721', 'bde_diff': '1.071907'}"
+N#CON1ON2C3=CC3=C(O[C](N)OO)N12,63.99065661430359,"{'max_spin': '0.53296053', 'spin_buried_vol': '40.638683', 'ionization_energy': '-1.0816417932510376', 'electron_affinity': '-0.9139134287834167', 'bde': '100.61291', 'bde_diff': '-13.779167'}"
+O=C([CH]O)C(O)O,138.70183103425165,"{'max_spin': '0.5111648', 'spin_buried_vol': '35.658108', 'ionization_energy': '1.2394399642944336', 'electron_affinity': '-0.15572035312652588', 'bde': '77.91262', 'bde_diff': '-3.4240952'}"
+C#CON[O],126.48611831665039,"{'max_spin': '0.4906273', 'spin_buried_vol': '26.017483', 'ionization_energy': '1.3980792760849', 'electron_affinity': '-0.15340152382850647', 'bde': '74.4912', 'bde_diff': '5.66436'}"
+NC=N[N]C1=C(O)C2N(O)N2O1,117.1279758810997,"{'max_spin': '0.4579077', 'spin_buried_vol': '40.02336', 'ionization_energy': '0.3693690598011017', 'electron_affinity': '-0.7488244771957397', 'bde': '63.80749', 'bde_diff': '1.3797188'}"
+N[N]ONONC1=NO1,114.69118136167526,"{'max_spin': '0.5134232', 'spin_buried_vol': '34.003952', 'ionization_energy': '0.442678302526474', 'electron_affinity': '-1.0125118494033813', 'bde': '75.983894', 'bde_diff': '3.0466385'}"
+CCN[N]NN=C=O,109.230637550354,"{'max_spin': '0.5879531', 'spin_buried_vol': '38.628292', 'ionization_energy': '-0.19301654398441315', 'electron_affinity': '-1.5555288791656494', 'bde': '69.40016', 'bde_diff': '5.224167'}"
+[O]C(O)=C1OC1C1=C=C=N1,142.7818244099617,"{'max_spin': '0.5096912', 'spin_buried_vol': '31.04236', 'ionization_energy': '0.847585916519165', 'electron_affinity': '-0.14983829855918884', 'bde': '66.03306', 'bde_diff': '0.0'}"
+CC1=C2NC2N(N2[N]C2=O)CO1,89.15118139130729,"{'max_spin': '0.48298705', 'spin_buried_vol': '30.794977', 'ionization_energy': '1.1524786949157715', 'electron_affinity': '0.37698277831077576', 'bde': '79.35627', 'bde_diff': '1.8644638'}"
+N=NC=C(OC(=O)N=NN=N)[C]1C#C1,122.07219862937927,"{'max_spin': '0.3706609', 'spin_buried_vol': '40.605244', 'ionization_energy': '0.7339581251144409', 'electron_affinity': '-0.11918818950653076', 'bde': '89.897865', 'bde_diff': '-28.200542'}"
+OON(OO)C1[C]2NN21,74.34284121649605,"{'max_spin': '0.664639', 'spin_buried_vol': '36.053493', 'ionization_energy': '0.3949872851371765', 'electron_affinity': '0.12745517492294312', 'bde': '107.70333', 'bde_diff': '-22.335602'}"
+C#CN[O],99.75090491771698,"{'max_spin': '0.4129706', 'spin_buried_vol': '20.399435', 'ionization_energy': '1.915671944618225', 'electron_affinity': '-0.2640855610370636', 'bde': '72.02314', 'bde_diff': '5.513008'}"
+C#CO[N]N=N,70.67449515206472,"{'max_spin': '0.4160583', 'spin_buried_vol': '30.906971', 'ionization_energy': '1.2180092334747314', 'electron_affinity': '0.5159890055656433', 'bde': '89.39444', 'bde_diff': '-12.351242'}"
+O=NON1NC1=NC1=NOOC12N1[CH]ON12,103.59878396987915,"{'max_spin': '0.47347534', 'spin_buried_vol': '28.238426', 'ionization_energy': '0.6076518297195435', 'electron_affinity': '-0.22663596272468567', 'bde': '95.57615', 'bde_diff': '-16.961395'}"
+OC1=C2[CH]N3C1C31C3=C2N31,105.40354335308076,"{'max_spin': '0.26051575', 'spin_buried_vol': '37.51906', 'ionization_energy': '0.16087068617343903', 'electron_affinity': '-0.44127368927001953', 'bde': '80.10182', 'bde_diff': '-9.197998'}"
+CC#CC1(N(C)C)[C]=C1,119.78090745210648,"{'max_spin': '0.3369058', 'spin_buried_vol': '36.626198', 'ionization_energy': '0.6546998620033264', 'electron_affinity': '0.0705181136727333', 'bde': '107.43453', 'bde_diff': '-17.832527'}"
+N#CN([N]OO)C(N)O,129.01597711018155,"{'max_spin': '0.72434974', 'spin_buried_vol': '43.05983', 'ionization_energy': '1.223900318145752', 'electron_affinity': '-0.2125333547592163', 'bde': '80.07083', 'bde_diff': '5.04055'}"
+[CH]=CC(=N)N=O,67.93693952049527,"{'max_spin': '0.7889799', 'spin_buried_vol': '27.034834', 'ionization_energy': '1.6107312440872192', 'electron_affinity': '-0.1559918224811554', 'bde': '109.63673', 'bde_diff': '-12.810257'}"
+CC(=N)CC1=N[N]1,103.89947891235352,"{'max_spin': '0.51617336', 'spin_buried_vol': '29.708147', 'ionization_energy': '1.6870335340499878', 'electron_affinity': '-0.28138408064842224', 'bde': '71.59682', 'bde_diff': '9.547829'}"
+C#CN[C]=C,57.91425088473729,"{'max_spin': '0.84870726', 'spin_buried_vol': '30.629395', 'ionization_energy': '-0.32638201117515564', 'electron_affinity': '-0.43261128664016724', 'bde': '106.54637', 'bde_diff': '-26.279861'}"
+[C]#CCOON(N=NC1=C=N1)OON=NC#COC#N,59.606971323490136,"{'max_spin': '0.36060467', 'spin_buried_vol': '25.744045', 'ionization_energy': '1.818435549736023', 'electron_affinity': '0.9174327254295349', 'bde': '132.0968', 'bde_diff': '-46.37281'}"
+N=C1ON(C2(O[C]=C=O)OC34C#CC3=C42)ON1C#CN,129.10400593280792,"{'max_spin': '0.34525913', 'spin_buried_vol': '46.366962', 'ionization_energy': '0.8310456871986389', 'electron_affinity': '0.06932402402162552', 'bde': '90.362885', 'bde_diff': '-5.8105164'}"
+CN=C=C(ON1C(=N)N=C1[O])N1C#C1,97.04781918866294,"{'max_spin': '0.3700709', 'spin_buried_vol': '37.99367', 'ionization_energy': '0.40720513463020325', 'electron_affinity': '0.08017133921384811', 'bde': '93.70098', 'bde_diff': '-2.3638'}"
+N#CC1=N[N]C=CO1,103.82415807247162,"{'max_spin': '0.39516333', 'spin_buried_vol': '33.01414', 'ionization_energy': '1.6951786279678345', 'electron_affinity': '0.17136362195014954', 'bde': '83.79066', 'bde_diff': '28.310326'}"
+C=C([NH])NC,58.84968381268638,"{'max_spin': '0.60284525', 'spin_buried_vol': '31.732944', 'ionization_energy': '1.7399022579193115', 'electron_affinity': '-0.5489159822463989', 'bde': '87.84971', 'bde_diff': '0.0'}"
+C=NN[O],123.49347059215816,"{'max_spin': '0.4819793', 'spin_buried_vol': '26.115723', 'ionization_energy': '1.294983983039856', 'electron_affinity': '-0.3429160416126251', 'bde': '71.69721', 'bde_diff': '9.559174'}"
+CN(O)[N]C=O,89.94918221235275,"{'max_spin': '0.4305052', 'spin_buried_vol': '36.47444', 'ionization_energy': '0.711786150932312', 'electron_affinity': '0.31952160596847534', 'bde': '84.8769', 'bde_diff': '-13.336273'}"
+[O]C(=C1N=CC1=O)c1n[nH][nH]1,92.15155628749302,"{'max_spin': '0.33149764', 'spin_buried_vol': '32.30266', 'ionization_energy': '1.3526917695999146', 'electron_affinity': '0.45606985688209534', 'bde': '73.435394', 'bde_diff': '13.468597'}"
+N#CO[N]N,107.15292918682098,"{'max_spin': '0.6973081', 'spin_buried_vol': '27.648676', 'ionization_energy': '0.8521649241447449', 'electron_affinity': '-0.7399981617927551', 'bde': '79.249146', 'bde_diff': '3.424408'}"
+C=C([O])O,86.69903868649688,"{'max_spin': '0.7928599', 'spin_buried_vol': '26.601482', 'ionization_energy': '2.2700912952423096', 'electron_affinity': '0.08575484901666641', 'bde': '71.36978', 'bde_diff': '0.0'}"
+NO[N]C1=NC#C1,136.38633159228735,"{'max_spin': '0.37930858', 'spin_buried_vol': '29.104687', 'ionization_energy': '1.1871016025543213', 'electron_affinity': '0.06726082414388657', 'bde': '80.03597', 'bde_diff': '6.6726913'}"
+N#COC1=C([NH])OOC1=CO,178.22424593993594,"{'max_spin': '0.28211564', 'spin_buried_vol': '50.323517', 'ionization_energy': '1.1063170433044434', 'electron_affinity': '-0.049833908677101135', 'bde': '78.14159', 'bde_diff': '-9.074196'}"
+CCC(=O)C(=NC=NC=N)ON[O],159.192640542984,"{'max_spin': '0.4813193', 'spin_buried_vol': '33.258606', 'ionization_energy': '1.028108835220337', 'electron_affinity': '-0.09678702801465988', 'bde': '73.49723', 'bde_diff': '4.134926'}"
+NO[C](O)n1[nH]c(=O)o1,88.49983850547245,"{'max_spin': '0.38750795', 'spin_buried_vol': '39.918144', 'ionization_energy': '-0.42337414622306824', 'electron_affinity': '-0.4490671455860138', 'bde': '94.35592', 'bde_diff': '-11.5188675'}"
+CC=C[O],102.1578969125237,"{'max_spin': '0.6282833', 'spin_buried_vol': '31.820236', 'ionization_energy': '1.6526371240615845', 'electron_affinity': '-0.05006713420152664', 'bde': '79.45558', 'bde_diff': '6.375519'}"
+[NH]C#CC#CNN,111.06228873559408,"{'max_spin': '0.3959799', 'spin_buried_vol': '20.487942', 'ionization_energy': '0.7287620306015015', 'electron_affinity': '-0.2366938591003418', 'bde': '82.91347', 'bde_diff': '-11.954468'}"
+C[CH]C=NC,86.23082345724106,"{'max_spin': '0.44005516', 'spin_buried_vol': '33.23358', 'ionization_energy': '0.8176357746124268', 'electron_affinity': '-1.2722915410995483', 'bde': '86.00326', 'bde_diff': '0.0'}"
+[O]C(=O)O,56.47891691752842,"{'max_spin': '0.78577304', 'spin_buried_vol': '22.982273', 'ionization_energy': '4.059904098510742', 'electron_affinity': '2.455900192260742', 'bde': '112.580536', 'bde_diff': '0.0'}"
+C[CH]OCN=C=C=O,67.0594551563263,"{'max_spin': '0.8800405', 'spin_buried_vol': '36.06148', 'ionization_energy': '-0.4066446125507355', 'electron_affinity': '-1.6805977821350098', 'bde': '94.47602', 'bde_diff': '-6.726593'}"
+O[N]C1=NO1,61.94225466251375,"{'max_spin': '0.67278737', 'spin_buried_vol': '23.219791', 'ionization_energy': '2.413743019104004', 'electron_affinity': '0.41198399662971497', 'bde': '77.37018', 'bde_diff': '-1.4757919'}"
+N#CC([O])=CC(N)C#N,88.12660878045217,"{'max_spin': '0.63830173', 'spin_buried_vol': '46.092308', 'ionization_energy': '2.2908377647399902', 'electron_affinity': '0.697698712348938', 'bde': '88.78629', 'bde_diff': '-23.677277'}"
+CNN1N=NC(=C=O)C(N=[N])=NN(O)OCO1,120.77070248126984,"{'max_spin': '0.6063923', 'spin_buried_vol': '26.090319', 'ionization_energy': '0.6766138076782227', 'electron_affinity': '-0.8310382962226868', 'bde': '64.658295', 'bde_diff': '11.499733'}"
+N#CN1ON=C=NC(N([NH])ON)=C(O)N1C1=CC#C1,94.7399658560753,"{'max_spin': '0.5859036', 'spin_buried_vol': '34.873806', 'ionization_energy': '0.40274205803871155', 'electron_affinity': '-0.7488495707511902', 'bde': '80.11151', 'bde_diff': '-19.965946'}"
+C=CC(=O)NN([N]n1nco1)N=N,145.91686338186264,"{'max_spin': '0.4376152', 'spin_buried_vol': '42.797623', 'ionization_energy': '0.7923564314842224', 'electron_affinity': '-0.38053232431411743', 'bde': '89.20166', 'bde_diff': '-14.941208'}"
+C[CH]N(C(C#N)=NC#N)C1OO1,103.17038045184952,"{'max_spin': '0.24439879', 'spin_buried_vol': '43.233936', 'ionization_energy': '0.18956390023231506', 'electron_affinity': '-0.9005623459815979', 'bde': '93.1623', 'bde_diff': '0.0'}"
+[O]OC1N=C1C1=NOC1=C=O,54.9626868707793,"{'max_spin': '0.5739733', 'spin_buried_vol': '23.482014', 'ionization_energy': '2.093506097793579', 'electron_affinity': '0.37184658646583557', 'bde': '85.15627', 'bde_diff': '12.911827'}"
+[CH]=C=C(N)N(O)OOC(=O)OOC(=C=O)C(=O)C1=NO1,121.15979749815807,"{'max_spin': '0.39250952', 'spin_buried_vol': '46.540676', 'ionization_energy': '0.47089308500289917', 'electron_affinity': '-0.27580133080482483', 'bde': '80.70315', 'bde_diff': '-9.999512'}"
+COOO[N]OC#N,74.60349764142717,"{'max_spin': '0.771217', 'spin_buried_vol': '35.261326', 'ionization_energy': '1.8729051351547241', 'electron_affinity': '0.17810457944869995', 'bde': '83.86716', 'bde_diff': '14.60511'}"
+O=C1n2on3c4c(n2N2OC(O)C23[N]O4)C#CC12C#C2,132.70748588017057,"{'max_spin': '0.47144324', 'spin_buried_vol': '41.134857', 'ionization_energy': '1.2524439096450806', 'electron_affinity': '0.17480799555778503', 'bde': '77.40093', 'bde_diff': '14.318993'}"
+[O]N=NC(N=O)=C1N=NN2N3C14C1=CC45ON(O1)OC235,105.45748744692122,"{'max_spin': '0.21933728', 'spin_buried_vol': '42.847157', 'ionization_energy': '1.8893210887908936', 'electron_affinity': '0.8848530650138855', 'bde': '80.50707', 'bde_diff': '33.785027'}"
+C=NN(C=O)C1=C[CH]N=C(N=O)O1,118.95284616947174,"{'max_spin': '0.350997', 'spin_buried_vol': '23.393473', 'ionization_energy': '1.030103325843811', 'electron_affinity': '0.1943139135837555', 'bde': '69.579796', 'bde_diff': '0.0'}"
+C#CN(C=C)NO[N]N,96.87365949153902,"{'max_spin': '0.66893417', 'spin_buried_vol': '31.319342', 'ionization_energy': '0.12151550501585007', 'electron_affinity': '-1.3347581624984741', 'bde': '76.93306', 'bde_diff': '3.13517'}"
+C#CO[N]C(=C=C1OC#CO1)C=C,111.0591041956629,"{'max_spin': '0.33744004', 'spin_buried_vol': '30.527431', 'ionization_energy': '1.544836163520813', 'electron_affinity': '-0.06272953748703003', 'bde': '85.40929', 'bde_diff': '21.868462'}"
+C#C[CH]N=C=NC1=NC2(C(N)ON=NCN)N=C12,150.9480904340744,"{'max_spin': '0.28792578', 'spin_buried_vol': '32.67928', 'ionization_energy': '0.8332079648971558', 'electron_affinity': '-0.33468008041381836', 'bde': '81.28931', 'bde_diff': '-9.941948'}"
+[N]=NC(=C=C1C#C1)C#CN,96.9900141954422,"{'max_spin': '0.54036516', 'spin_buried_vol': '24.008272', 'ionization_energy': '0.10583225637674332', 'electron_affinity': '-1.0401633977890015', 'bde': '64.21408', 'bde_diff': '20.395477'}"
+CNC(=O)NN(C=N)n1[c]co1,112.34663105010986,"{'max_spin': '0.52752066', 'spin_buried_vol': '38.722664', 'ionization_energy': '0.7079300284385681', 'electron_affinity': '-0.0985369011759758', 'bde': '126.385056', 'bde_diff': '-40.612015'}"
+[CH2]C1(N(O)N=N)C#CC1=C1N=NC1=O,143.90379178524017,"{'max_spin': '0.42245227', 'spin_buried_vol': '40.026405', 'ionization_energy': '1.0405733585357666', 'electron_affinity': '-0.22793012857437134', 'bde': '100.94196', 'bde_diff': '-28.197556'}"
+NCC#C[N]O,96.43135863542557,"{'max_spin': '0.48932773', 'spin_buried_vol': '25.51936', 'ionization_energy': '1.546710729598999', 'electron_affinity': '-0.4264684021472931', 'bde': '72.41099', 'bde_diff': '-1.1402206'}"
+O=C=C1[N]OC(N=O)=C=N1,148.3952847123146,"{'max_spin': '0.29234478', 'spin_buried_vol': '38.012524', 'ionization_energy': '1.5037797689437866', 'electron_affinity': '-0.05944374203681946', 'bde': '75.37472', 'bde_diff': '30.0'}"
+[CH2]C(=C)N,80.5377226471901,"{'max_spin': '0.48701498', 'spin_buried_vol': '29.888472', 'ionization_energy': '0.9074912667274475', 'electron_affinity': '-1.1190645694732666', 'bde': '90.470314', 'bde_diff': '-1.9939194'}"
+[CH]=CNC#CC(=C=O)N(C#N)N=O,112.99660062789917,"{'max_spin': '0.7313502', 'spin_buried_vol': '24.56411', 'ionization_energy': '0.9265763163566589', 'electron_affinity': '-0.30796095728874207', 'bde': '112.187004', 'bde_diff': '-36.632378'}"
+OON1N=C=N[CH]ON(O)OOc2c#coon1n2,92.08972352743149,"{'max_spin': '0.73185676', 'spin_buried_vol': '37.378872', 'ionization_energy': '1.0287580490112305', 'electron_affinity': '0.16449889540672302', 'bde': '85.133835', 'bde_diff': '-8.159035'}"
+NN=C[O],131.44908178704125,"{'max_spin': '0.46718118', 'spin_buried_vol': '23.001543', 'ionization_energy': '1.2531384229660034', 'electron_affinity': '0.031132973730564117', 'bde': '75.522736', 'bde_diff': '8.394257'}"
+OC1=C2OC3(N[CH]C23)N1,44.567874789237976,"{'max_spin': '0.8465143', 'spin_buried_vol': '36.89359', 'ionization_energy': '-0.7326980829238892', 'electron_affinity': '-1.4391342401504517', 'bde': '96.34226', 'bde_diff': '-31.565796'}"
+CC#CO[N]O,57.62373738629478,"{'max_spin': '0.7653521', 'spin_buried_vol': '26.451822', 'ionization_energy': '1.2463334798812866', 'electron_affinity': '-0.7283541560173035', 'bde': '80.15898', 'bde_diff': '-5.7448196'}"
+N#CC(=O)C#CN=NC(=C1ON(C#N)O1)N([O])N(N)O,109.97959288528986,"{'max_spin': '0.38983107', 'spin_buried_vol': '38.732723', 'ionization_energy': '1.346749186515808', 'electron_affinity': '0.31659528613090515', 'bde': '72.27534', 'bde_diff': '3.4079285'}"
+C1#CNC=C[N]1,151.5960555757795,"{'max_spin': '0.31635982', 'spin_buried_vol': '31.986315', 'ionization_energy': '0.6295492649078369', 'electron_affinity': '-0.5193411707878113', 'bde': '65.94604', 'bde_diff': '0.0'}"
+C=C([O])OC,87.75307238101959,"{'max_spin': '0.7949578', 'spin_buried_vol': '27.500963', 'ionization_energy': '2.052061080932617', 'electron_affinity': '0.015058524906635284', 'bde': '71.709206', 'bde_diff': '29.116226'}"
+CC(=N)OCNC#CO[N]N,94.32568514347078,"{'max_spin': '0.6534421', 'spin_buried_vol': '27.69235', 'ionization_energy': '0.20675429701805115', 'electron_affinity': '-1.1281986236572266', 'bde': '76.85188', 'bde_diff': '5.07782'}"
+NCc1c(C#C[O])c1=O,108.41387116909027,"{'max_spin': '0.5347031', 'spin_buried_vol': '35.149025', 'ionization_energy': '2.1622257232666016', 'electron_affinity': '0.7142202854156494', 'bde': '68.07473', 'bde_diff': '6.1314545'}"
+[CH]=CC(N)=C=C=N,113.45053230013167,"{'max_spin': '0.7824482', 'spin_buried_vol': '27.97923', 'ionization_energy': '0.9185604453086853', 'electron_affinity': '-0.3871253728866577', 'bde': '109.83648', 'bde_diff': '-33.38566'}"
+COON([C]=O)C#N,67.82191743169511,"{'max_spin': '0.6662962', 'spin_buried_vol': '33.91045', 'ionization_energy': '1.2948453426361084', 'electron_affinity': '0.2946107089519501', 'bde': '97.73365', 'bde_diff': '1.1120682'}"
+N#C[CH]ON,84.88917185579025,"{'max_spin': '0.54072094', 'spin_buried_vol': '31.22157', 'ionization_energy': '1.105149507522583', 'electron_affinity': '-0.636466920375824', 'bde': '85.71467', 'bde_diff': '-2.3145218'}"
+NN(O)NC1=NN=C1N=c1[c]c1,79.85395938158035,"{'max_spin': '0.5463115', 'spin_buried_vol': '28.404903', 'ionization_energy': '0.9430593252182007', 'electron_affinity': '0.28153011202812195', 'bde': '102.926994', 'bde_diff': '-28.431168'}"
+N#CC1=NC#CON(O)N[C]=N1,85.3370840038572,"{'max_spin': '0.6553561', 'spin_buried_vol': '34.799026', 'ionization_energy': '1.3704816102981567', 'electron_affinity': '0.23914527893066406', 'bde': '105.98978', 'bde_diff': '-29.22956'}"
+C[N]CC=C=N,42.284191250801086,"{'max_spin': '0.8295378', 'spin_buried_vol': '33.76108', 'ionization_energy': '1.328515887260437', 'electron_affinity': '-1.1503944396972656', 'bde': '93.99936', 'bde_diff': '-24.416435'}"
+NCN(N)N(N=C=O)C1=NN(N)[N]ONO1,95.36460205486841,"{'max_spin': '0.37989476', 'spin_buried_vol': '34.47391', 'ionization_energy': '0.12716063857078552', 'electron_affinity': '-0.801770031452179', 'bde': '72.62988', 'bde_diff': '3.5697937'}"
+NOC1=NON(O)N=C=C2OC(=O)[CH]C2=N1,92.92141243389673,"{'max_spin': '0.2834804', 'spin_buried_vol': '39.065548', 'ionization_energy': '1.912293791770935', 'electron_affinity': '0.8606815338134766', 'bde': '88.135506', 'bde_diff': '-12.916901'}"
+[N]=C=C(C(=O)N=O)N1OC2C#CC1=N2,99.79631064619336,"{'max_spin': '0.50349045', 'spin_buried_vol': '37.742867', 'ionization_energy': '1.5933741331100464', 'electron_affinity': '0.5959131121635437', 'bde': '66.94621', 'bde_diff': '34.811394'}"
+CC1=N[C]=C1,130.1141698019845,"{'max_spin': '0.48371416', 'spin_buried_vol': '32.217846', 'ionization_energy': '0.912230908870697', 'electron_affinity': '-0.17720139026641846', 'bde': '109.384895', 'bde_diff': '-24.156944'}"
+N=C1C(O)N1[O],75.44203137499947,"{'max_spin': '0.67354584', 'spin_buried_vol': '26.680162', 'ionization_energy': '1.5302627086639404', 'electron_affinity': '0.27616164088249207', 'bde': '82.50684', 'bde_diff': '6.0696945'}"
+COOC12ON3OC4=C(N1C3=O)C1(N=N4)N([NH])C23ON13,96.3486003620284,"{'max_spin': '0.5177871', 'spin_buried_vol': '36.238266', 'ionization_energy': '1.671274185180664', 'electron_affinity': '0.2570796310901642', 'bde': '82.10257', 'bde_diff': '0.0'}"
+N#CC(=O)c1c2[nH]c(NNO)c1[N]N(O)ON2,138.35988146066666,"{'max_spin': '0.19248125', 'spin_buried_vol': '47.983944', 'ionization_energy': '0.2552281618118286', 'electron_affinity': '-0.12442479282617569', 'bde': '74.57643', 'bde_diff': '-5.508499'}"
+N=N[N]N=C1NN1,85.02737385034561,"{'max_spin': '0.3602096', 'spin_buried_vol': '25.869429', 'ionization_energy': '0.8526653051376343', 'electron_affinity': '0.29642802476882935', 'bde': '83.684525', 'bde_diff': '-13.480179'}"
+C=C1CC1[N]n1c2cn1-2,120.32863759994507,"{'max_spin': '0.8146295', 'spin_buried_vol': '40.26793', 'ionization_energy': '0.7820815443992615', 'electron_affinity': '-0.29531216621398926', 'bde': '84.03386', 'bde_diff': '5.6372986'}"
+NC=[C]CC12C=C3C4(N=O)OON4C34NC=NC14C2=O,135.98912468126844,"{'max_spin': '0.3363587', 'spin_buried_vol': '42.562286', 'ionization_energy': '0.8640681505203247', 'electron_affinity': '-0.5210487842559814', 'bde': '109.2202', 'bde_diff': '-29.426903'}"
+NNN([O])NC(=O)OO,155.81674046814442,"{'max_spin': '0.49272913', 'spin_buried_vol': '36.726074', 'ionization_energy': '1.0504889488220215', 'electron_affinity': '-0.007630862295627594', 'bde': '70.728905', 'bde_diff': '4.0325546'}"
+C[C](C#N)ON,113.40665805339813,"{'max_spin': '0.52071816', 'spin_buried_vol': '39.442566', 'ionization_energy': '0.6278801560401917', 'electron_affinity': '-0.9368414282798767', 'bde': '84.53197', 'bde_diff': '-1.744339'}"
+N[N]N=C=O,103.86870309284757,"{'max_spin': '0.61600363', 'spin_buried_vol': '26.479898', 'ionization_energy': '0.6046347618103027', 'electron_affinity': '-1.108035683631897', 'bde': '77.11049', 'bde_diff': '6.725601'}"
+N=C=C=N[N]NO,112.20819801943642,"{'max_spin': '0.52446544', 'spin_buried_vol': '33.059166', 'ionization_energy': '0.46673741936683655', 'electron_affinity': '-0.49561721086502075', 'bde': '75.73859', 'bde_diff': '-3.4646378'}"
+[O]N=C1C=C=C1,138.90474869523732,"{'max_spin': '0.38248083', 'spin_buried_vol': '28.97045', 'ionization_energy': '0.7388929128646851', 'electron_affinity': '-0.43775150179862976', 'bde': '80.696304', 'bde_diff': '30.001518'}"
+[CH]=C=C(NC)ON1C2=NC(=C2C#CO)C(=O)C1N,114.77145866411075,"{'max_spin': '0.23887809', 'spin_buried_vol': '49.453857', 'ionization_energy': '-0.11398633569478989', 'electron_affinity': '-0.4990711808204651', 'bde': '79.42347', 'bde_diff': '-12.508484'}"
+N#COC1=C(ON)[N]OO1,148.36266994476318,"{'max_spin': '0.3418609', 'spin_buried_vol': '46.19871', 'ionization_energy': '1.1369346380233765', 'electron_affinity': '0.004726000130176544', 'bde': '56.255608', 'bde_diff': '29.626045'}"
+[N]=C(O)c1c(N=NN=NN)c1=O,80.58347369091851,"{'max_spin': '0.7745225', 'spin_buried_vol': '28.686602', 'ionization_energy': '1.3554387092590332', 'electron_affinity': '0.17085203528404236', 'bde': '101.0802', 'bde_diff': '-11.152725'}"
+[CH]=C(N)C(C)=NN,99.31258254391807,"{'max_spin': '0.8028905', 'spin_buried_vol': '34.473244', 'ionization_energy': '0.769210159778595', 'electron_affinity': '-0.57015061378479', 'bde': '112.85694', 'bde_diff': '-26.781921'}"
+CNC1=C[C]=C1,68.61186483076641,"{'max_spin': '0.40909186', 'spin_buried_vol': '31.055384', 'ionization_energy': '-0.1300245076417923', 'electron_affinity': '-0.541896641254425', 'bde': '101.299675', 'bde_diff': '-35.39135'}"
+C#CN[N]OC,91.14143197877065,"{'max_spin': '0.6807722', 'spin_buried_vol': '33.503273', 'ionization_energy': '0.46274715662002563', 'electron_affinity': '-1.2776834964752197', 'bde': '74.61688', 'bde_diff': '-0.73812866'}"
+C[C]=CC(=O)N=C=C=C(N)O,97.65941645417895,"{'max_spin': '0.79787385', 'spin_buried_vol': '35.21639', 'ionization_energy': '0.6443415284156799', 'electron_affinity': '-0.5948572754859924', 'bde': '107.85259', 'bde_diff': '-46.331947'}"
+[N]=C1C#CON(C#N)C1,66.01606774330139,"{'max_spin': '0.73932254', 'spin_buried_vol': '27.982195', 'ionization_energy': '1.9359582662582397', 'electron_affinity': '0.0663340762257576', 'bde': '96.13557', 'bde_diff': '-8.144615'}"
+CNC#COC(N)C12N3ON4N=C(OO)C(=O)[C](N41)N32,98.38353562355042,"{'max_spin': '0.47375286', 'spin_buried_vol': '47.07118', 'ionization_energy': '0.77366042137146', 'electron_affinity': '0.37317338585853577', 'bde': '91.149605', 'bde_diff': '-12.034508'}"
+O=C=C([C]=NO)C(=O)O,76.48735690116882,"{'max_spin': '0.7704483', 'spin_buried_vol': '40.009773', 'ionization_energy': '-0.03392144665122032', 'electron_affinity': '-0.019007734954357147', 'bde': '104.02469', 'bde_diff': '-22.19413'}"
+N#CN(C1=C(N([O])CO)N=N1)C12C(=O)C1=C2NN,146.06702494621277,"{'max_spin': '0.30080855', 'spin_buried_vol': '36.107452', 'ionization_energy': '0.85013347864151', 'electron_affinity': '0.01809076964855194', 'bde': '69.66753', 'bde_diff': '4.7645035'}"
+C=NN=C1OC=CC1=C=N[CH]N,59.592549085617065,"{'max_spin': '0.38413966', 'spin_buried_vol': '28.799532', 'ionization_energy': '-0.5289958715438843', 'electron_affinity': '-1.1872034072875977', 'bde': '84.15729', 'bde_diff': '0.0'}"
+NC1=C[CH]C1,80.48028396708625,"{'max_spin': '0.45580438', 'spin_buried_vol': '31.58001', 'ionization_energy': '-0.6967262625694275', 'electron_affinity': '-1.7825042009353638', 'bde': '89.930305', 'bde_diff': '-1.8261337'}"
+COC#C[C]=C=NO,134.39043533802032,"{'max_spin': '0.31835455', 'spin_buried_vol': '25.308163', 'ionization_energy': '1.0704786777496338', 'electron_affinity': '-0.25215375423431396', 'bde': '84.309', 'bde_diff': '0.46064758'}"
+C=CN=C(NNO)ON[O],155.75911450386047,"{'max_spin': '0.47928083', 'spin_buried_vol': '29.723156', 'ionization_energy': '0.8150839805603027', 'electron_affinity': '-0.36952969431877136', 'bde': '73.48818', 'bde_diff': '-0.836853'}"
+[NH]NC1=CNONCO1,76.0241115135806,"{'max_spin': '0.67833185', 'spin_buried_vol': '25.735802', 'ionization_energy': '0.1915147453546524', 'electron_affinity': '-1.428783655166626', 'bde': '79.82255', 'bde_diff': '-15.850822'}"
+C[CH]C=C=N,69.39853469814572,"{'max_spin': '0.527817', 'spin_buried_vol': '33.04954', 'ionization_energy': '-0.37050744891166687', 'electron_affinity': '-1.3727459907531738', 'bde': '85.26101', 'bde_diff': '-16.093132'}"
+[NH]NOC(=NN)N1N=CN2C(=C=O)C(=NN=O)N=C=C21,107.50769849334446,"{'max_spin': '0.41000172', 'spin_buried_vol': '25.398283', 'ionization_energy': '0.5781611204147339', 'electron_affinity': '-0.6331104636192322', 'bde': '81.53731', 'bde_diff': '-7.1408234'}"
+[O]N1OCC2=NOC23C(N=O)=NN13,117.3721999526024,"{'max_spin': '0.3916333', 'spin_buried_vol': '43.414246', 'ionization_energy': '1.7376991510391235', 'electron_affinity': '0.40161094069480896', 'bde': '78.389435', 'bde_diff': '2.109581'}"
+C=CC(=NOC#C[C]=CC)C12NN1N2C(=O)OC(=C)C,139.95447779553277,"{'max_spin': '0.28095278', 'spin_buried_vol': '33.082478', 'ionization_energy': '0.7184643745422363', 'electron_affinity': '-0.36011892557144165', 'bde': '99.79432', 'bde_diff': '-17.666122'}"
+C=C(C)ON(C#CN=C1NN1N=N[NH])N=C=C=C=C=N,108.52262134211404,"{'max_spin': '0.2626542', 'spin_buried_vol': '21.42813', 'ionization_energy': '0.7214863896369934', 'electron_affinity': '-0.16396749019622803', 'bde': '91.27742', 'bde_diff': '-16.05606'}"
+N#C[N]C(=O)OC(=C=C(N)N=N)OOC=NO,66.46296072006226,"{'max_spin': '0.27460217', 'spin_buried_vol': '30.19307', 'ionization_energy': '1.687058448791504', 'electron_affinity': '0.9850964546203613', 'bde': '102.48323', 'bde_diff': '-34.682076'}"
+O[N]C1=C=N1,153.49059200286865,"{'max_spin': '0.46151304', 'spin_buried_vol': '26.566244', 'ionization_energy': '1.0563256740570068', 'electron_affinity': '-0.245956152677536', 'bde': '66.454605', 'bde_diff': '6.628334'}"
+CNC(=NO)N(O)OC1=C(C)[N]1,153.87499458449227,"{'max_spin': '0.52126354', 'spin_buried_vol': '31.772093', 'ionization_energy': '0.7881386280059814', 'electron_affinity': '-0.31141144037246704', 'bde': '65.439095', 'bde_diff': '7.760681'}"
+N=C(N)NC([O])=O,52.474864304065704,"{'max_spin': '0.45608148', 'spin_buried_vol': '25.278938', 'ionization_energy': '2.495049238204956', 'electron_affinity': '1.783410906791687', 'bde': '112.40119', 'bde_diff': '-11.034828'}"
+[CH2]C(=CC)C(C=CN)=NO,86.16073617764881,"{'max_spin': '0.442062', 'spin_buried_vol': '41.71439', 'ionization_energy': '0.537794828414917', 'electron_affinity': '-1.2946470975875854', 'bde': '86.9007', 'bde_diff': '-9.34623'}"
+N#CN(N(O)O)N(N=NN=O)C(=N)N[O],104.96251213550568,"{'max_spin': '0.4589681', 'spin_buried_vol': '27.910917', 'ionization_energy': '2.0495665073394775', 'electron_affinity': '-0.03590808063745499', 'bde': '72.58897', 'bde_diff': '3.772705'}"
+CON([O])O,128.43157418285097,"{'max_spin': '0.49853352', 'spin_buried_vol': '32.144634', 'ionization_energy': '0.5813270807266235', 'electron_affinity': '-0.007728300988674164', 'bde': '74.20248', 'bde_diff': '0.0'}"
+CN=C=[C]N=C(C=N)CN,107.36795379860061,"{'max_spin': '0.20005967', 'spin_buried_vol': '29.351131', 'ionization_energy': '0.5048515200614929', 'electron_affinity': '-0.2946799695491791', 'bde': '88.529045', 'bde_diff': '-15.7885895'}"
+CC([O])=C=N,153.69491312333517,"{'max_spin': '0.43631127', 'spin_buried_vol': '32.494938', 'ionization_energy': '0.6867969036102295', 'electron_affinity': '-0.3921867907047272', 'bde': '77.19958', 'bde_diff': '-13.153198'}"
+ON[N]C(=NNN(O)OO)OO,130.35835890259062,"{'max_spin': '0.4295206', 'spin_buried_vol': '40.57982', 'ionization_energy': '0.4883759915828705', 'electron_affinity': '-0.07914156466722488', 'bde': '73.33707', 'bde_diff': '-0.6857376'}"
+C=C=N[C]=C(C)C,52.615843296051025,"{'max_spin': '0.7533634', 'spin_buried_vol': '40.28401', 'ionization_energy': '-0.5057981014251709', 'electron_affinity': '-0.6411864757537842', 'bde': '106.45025', 'bde_diff': '-21.501633'}"
+[O]NC1N=C=CN1,132.09684886251176,"{'max_spin': '0.3313421', 'spin_buried_vol': '33.153698', 'ionization_energy': '0.5280957221984863', 'electron_affinity': '-0.905720055103302', 'bde': '71.86782', 'bde_diff': '-4.494461'}"
+[CH]=CC(O)(O)N=C1N=C(C#CO)N1C1=NC(=O)N1C=C,127.88867151737213,"{'max_spin': '0.55842656', 'spin_buried_vol': '30.81', 'ionization_energy': '0.9672092795372009', 'electron_affinity': '-0.3169876039028168', 'bde': '109.7024', 'bde_diff': '-41.16169'}"
+N=C=C(N=C(O)N=O)O[N]N=N,108.1483708534922,"{'max_spin': '0.26955226', 'spin_buried_vol': '26.586542', 'ionization_energy': '0.8642903566360474', 'electron_affinity': '0.1296318769454956', 'bde': '86.52459', 'bde_diff': '-25.50586'}"
+C#CN([O])O,135.27558106184006,"{'max_spin': '0.39788952', 'spin_buried_vol': '30.170057', 'ionization_energy': '1.386573314666748', 'electron_affinity': '-0.02604483813047409', 'bde': '72.69927', 'bde_diff': '0.0'}"
+[O]n1c#cc#c1,166.28963512182236,"{'max_spin': '0.3847876', 'spin_buried_vol': '35.529015', 'ionization_energy': '0.9604640603065491', 'electron_affinity': '-0.20785567164421082', 'bde': '70.230225', 'bde_diff': '30.0'}"
+N#CN([N]ON)c1c(NN)c(OON)n(O)c1C#CO,84.112909419196,"{'max_spin': '0.56880647', 'spin_buried_vol': '48.8518', 'ionization_energy': '0.22377043962478638', 'electron_affinity': '-0.7439752817153931', 'bde': '82.0914', 'bde_diff': '-16.712418'}"
+NN(N=C=C1OON1O)N[O],126.36418497562408,"{'max_spin': '0.46922654', 'spin_buried_vol': '24.825512', 'ionization_energy': '0.7239947319030762', 'electron_affinity': '-0.058087058365345', 'bde': '73.22129', 'bde_diff': '-2.633072'}"
+[N]1N=NC2N=C12,69.47383344173431,"{'max_spin': '0.6946376', 'spin_buried_vol': '29.205713', 'ionization_energy': '2.870821475982666', 'electron_affinity': '1.3910512924194336', 'bde': '86.512566', 'bde_diff': '3.1692505'}"
+Cn1[c]nc(=O)o1,42.6163512468338,"{'max_spin': '0.8619632', 'spin_buried_vol': '35.71451', 'ionization_energy': '2.930076837539673', 'electron_affinity': '1.0114169120788574', 'bde': '113.78036', 'bde_diff': '-20.40422'}"
+C#CC(=N)[O],50.7178736584527,"{'max_spin': '0.83071655', 'spin_buried_vol': '26.713371', 'ionization_energy': '3.0935142040252686', 'electron_affinity': '1.4218906164169312', 'bde': '102.64981', 'bde_diff': '-4.325012'}"
+[CH]=C(O)N=c1[nH]n(C(=O)ON2C#C2)oonnnno1,108.06161022824901,"{'max_spin': '0.35674816', 'spin_buried_vol': '27.752087', 'ionization_energy': '0.7285399436950684', 'electron_affinity': '0.10062863677740097', 'bde': '115.11581', 'bde_diff': '-38.30091'}"
+N[N]C1=NN2CC(=O)C#CN2N=N1,163.09599694609642,"{'max_spin': '0.23091514', 'spin_buried_vol': '24.641754', 'ionization_energy': '0.9372763633728027', 'electron_affinity': '-0.36378273367881775', 'bde': '71.8913', 'bde_diff': '8.252495'}"
+N#CC([N]N)=C1N=C=N1,128.88557856423512,"{'max_spin': '0.7420616', 'spin_buried_vol': '28.871658', 'ionization_energy': '1.2035746574401855', 'electron_affinity': '-0.06665624678134918', 'bde': '73.85998', 'bde_diff': '6.012779'}"
+C#CC#CN(ON)ON(C#N)C(N=C[N]NN)ON=O,131.52062749011176,"{'max_spin': '0.35563156', 'spin_buried_vol': '36.617554', 'ionization_energy': '0.6183900833129883', 'electron_affinity': '-0.39840707182884216', 'bde': '83.94884', 'bde_diff': '-11.871292'}"
+C=C([O])CON=N,71.54500550031662,"{'max_spin': '0.71177846', 'spin_buried_vol': '31.035324', 'ionization_energy': '1.6658695936203003', 'electron_affinity': '0.30641302466392517', 'bde': '83.79182', 'bde_diff': '-10.85791'}"
+[C]#CN=C1OOn2[nH]n2C2ON12,80.11060389450617,"{'max_spin': '0.27669305', 'spin_buried_vol': '41.918777', 'ionization_energy': '1.3152111768722534', 'electron_affinity': '0.4144195318222046', 'bde': '116.54179', 'bde_diff': '-30.318993'}"
+C=C1NC(C)=C=C1OC=[N],68.9346125125885,"{'max_spin': '0.513442', 'spin_buried_vol': '25.283932', 'ionization_energy': '0.1423403024673462', 'electron_affinity': '-0.9213389754295349', 'bde': '98.4584', 'bde_diff': '-17.281685'}"
+[O]NOCN=C=O,155.37599539756775,"{'max_spin': '0.5116397', 'spin_buried_vol': '30.957981', 'ionization_energy': '1.0365647077560425', 'electron_affinity': '-0.37238815426826477', 'bde': '72.9643', 'bde_diff': '2.3487625'}"
+N#COOC([O])=C1C(C#N)=NN1N,75.5607146024704,"{'max_spin': '0.3389526', 'spin_buried_vol': '32.076664', 'ionization_energy': '1.567175269126892', 'electron_affinity': '0.7288640141487122', 'bde': '59.44845', 'bde_diff': '20.801369'}"
+CN=CN(C#N)C(=[N])OC1=NN1N=C1N=C=N1,87.77969116824013,"{'max_spin': '0.5428331', 'spin_buried_vol': '26.938917', 'ionization_energy': '1.4993700981140137', 'electron_affinity': '0.1954973340034485', 'bde': '104.773254', 'bde_diff': '-16.058083'}"
+CC(=N)O[CH]N,39.14538645744324,"{'max_spin': '0.86502707', 'spin_buried_vol': '32.39674', 'ionization_energy': '-1.2986623048782349', 'electron_affinity': '-1.521714687347412', 'bde': '93.93725', 'bde_diff': '0.0'}"
+C[CH]OOOONC1=C(OC(O)=CCN)N=C1,78.99585343897343,"{'max_spin': '0.5814251', 'spin_buried_vol': '36.58909', 'ionization_energy': '-0.08587681502103806', 'electron_affinity': '-1.169671654701233', 'bde': '96.46965', 'bde_diff': '-29.155853'}"
+CN=NN(C#N)N([O])N(NONN=N)Oc1c2ncn1-2,136.7920687198639,"{'max_spin': '0.45308006', 'spin_buried_vol': '34.44607', 'ionization_energy': '0.8587895035743713', 'electron_affinity': '0.0666675791144371', 'bde': '75.98754', 'bde_diff': '-2.3982162'}"
+[O]N(O)C(=O)OC=C=O,131.62272425847394,"{'max_spin': '0.44241145', 'spin_buried_vol': '29.258377', 'ionization_energy': '1.6535992622375488', 'electron_affinity': '0.0654585137963295', 'bde': '75.99578', 'bde_diff': '0.0'}"
+N=NC(N)=C[N]O,132.25759699514933,"{'max_spin': '0.2812973', 'spin_buried_vol': '39.162766', 'ionization_energy': '0.45015716552734375', 'electron_affinity': '-0.9246376752853394', 'bde': '64.52017', 'bde_diff': '4.357971'}"
+C#CC(=C=CC(C)=C=N)CO[NH],62.46018612384796,"{'max_spin': '0.7390732', 'spin_buried_vol': '24.413847', 'ionization_energy': '0.9677661061286926', 'electron_affinity': '-1.023755431175232', 'bde': '83.78871', 'bde_diff': '-21.779354'}"
+[NH]NC(=C=N)C(=O)N=N,137.3035344396319,"{'max_spin': '0.5854678', 'spin_buried_vol': '29.19552', 'ionization_energy': '1.0915277004241943', 'electron_affinity': '-0.3060127794742584', 'bde': '79.7975', 'bde_diff': '-15.845943'}"
+[c]1n[nH][nH]1,93.14807800735746,"{'max_spin': '0.46651927', 'spin_buried_vol': '30.775694', 'ionization_energy': '0.49159228801727295', 'electron_affinity': '-0.49533137679100037', 'bde': '109.31875', 'bde_diff': '-20.01355'}"
+CN=C1O[CH]OC1(O)OC1=C=Nn2c3nc(c21)C(=O)O3,100.86995332581655,"{'max_spin': '0.57106125', 'spin_buried_vol': '39.918205', 'ionization_energy': '0.5093557834625244', 'electron_affinity': '-0.48769691586494446', 'bde': '93.908676', 'bde_diff': '-5.5473404'}"
+[CH2]C=CO,75.32675324699707,"{'max_spin': '0.47177178', 'spin_buried_vol': '26.11627', 'ionization_energy': '0.03761868551373482', 'electron_affinity': '-1.5662566423416138', 'bde': '85.8311', 'bde_diff': '-6.375519'}"
+[N]=CC(O)=C=C1OC1N=c1o[nH]c(=O)n1C1(C#N)N=N1,105.5241394468716,"{'max_spin': '0.4782422', 'spin_buried_vol': '25.110502', 'ionization_energy': '1.0545368194580078', 'electron_affinity': '-0.5525447726249695', 'bde': '93.86803', 'bde_diff': '-8.1087265'}"
+N#CN([NH])C1=CO1,105.38695536340984,"{'max_spin': '0.64470655', 'spin_buried_vol': '27.574833', 'ionization_energy': '1.1438747644424438', 'electron_affinity': '-0.4509038031101227', 'bde': '89.004715', 'bde_diff': '-11.527817'}"
+NC#CNN(C#CO)C(=O)NO[N]O,89.98873746395113,"{'max_spin': '0.72881824', 'spin_buried_vol': '31.40762', 'ionization_energy': '1.0355603694915771', 'electron_affinity': '-0.8398036956787109', 'bde': '77.994125', 'bde_diff': '-12.319366'}"
+CC(=N[CH]O)ON1NC1=NC(=O)NN,68.3675966347967,"{'max_spin': '0.43095565', 'spin_buried_vol': '32.819523', 'ionization_energy': '-0.36904504895210266', 'electron_affinity': '-1.2830173969268799', 'bde': '82.316505', 'bde_diff': '-3.2301712'}"
+C#CC([C]=COO)=C=O,83.47456298555646,"{'max_spin': '0.72200775', 'spin_buried_vol': '41.03667', 'ionization_energy': '0.41635727882385254', 'electron_affinity': '0.06612079590559006', 'bde': '108.45697', 'bde_diff': '-21.984703'}"
+[O]NNNCO,132.16244959831238,"{'max_spin': '0.488738', 'spin_buried_vol': '30.253986', 'ionization_energy': '0.6312442421913147', 'electron_affinity': '-0.6041099429130554', 'bde': '65.37057', 'bde_diff': '3.0461502'}"
+C[C](O)C#N,86.69691157341006,"{'max_spin': '0.5121571', 'spin_buried_vol': '34.81128', 'ionization_energy': '0.7643137574195862', 'electron_affinity': '-1.053400993347168', 'bde': '82.6684', 'bde_diff': '19.848335'}"
+C#Cc1c(C2=NO[N]C#C2)c1=O,95.99263550554002,"{'max_spin': '0.3346206', 'spin_buried_vol': '30.239893', 'ionization_energy': '2.3684306144714355', 'electron_affinity': '0.6216124892234802', 'bde': '74.72619', 'bde_diff': '54.92669'}"
+OCC(=NC1=NN1)NN[N]OO,92.86787325143814,"{'max_spin': '0.58451307', 'spin_buried_vol': '37.97358', 'ionization_energy': '0.2659848630428314', 'electron_affinity': '-0.7024679780006409', 'bde': '71.662415', 'bde_diff': '-5.9591217'}"
+[CH2]C12C=C1C1=NC12,75.3619914310319,"{'max_spin': '0.6125349', 'spin_buried_vol': '32.427532', 'ionization_energy': '0.3260768949985504', 'electron_affinity': '-0.7771610021591187', 'bde': '97.58437', 'bde_diff': '0.0'}"
+[O]NC=C=NCO,131.4069328563554,"{'max_spin': '0.4241366', 'spin_buried_vol': '21.699238', 'ionization_energy': '1.0210816860198975', 'electron_affinity': '-0.5614644289016724', 'bde': '69.03103', 'bde_diff': '4.6985626'}"
+C#CN(N[N]N)NC(N)=O,106.3167370557785,"{'max_spin': '0.5707751', 'spin_buried_vol': '34.85549', 'ionization_energy': '-0.059161510318517685', 'electron_affinity': '-1.3124512434005737', 'bde': '68.45595', 'bde_diff': '5.8867416'}"
+NNN=C(NN)[C]1OC1=O,94.85952244486127,"{'max_spin': '0.45621967', 'spin_buried_vol': '40.599663', 'ionization_energy': '0.40266120433807373', 'electron_affinity': '-0.09513534605503082', 'bde': '89.17249', 'bde_diff': '-16.133858'}"
+[CH]=C=CO,81.85154857805796,"{'max_spin': '0.5940216', 'spin_buried_vol': '27.576832', 'ionization_energy': '0.4671074450016022', 'electron_affinity': '-0.9443580508232117', 'bde': '86.194405', 'bde_diff': '-3.4797058'}"
+N#COC#CN(C#C[NH])CC=NON,149.33742716482706,"{'max_spin': '0.27923927', 'spin_buried_vol': '43.741737', 'ionization_energy': '1.1341285705566406', 'electron_affinity': '0.0031793788075447083', 'bde': '85.03319', 'bde_diff': '-3.3785324'}"
+[CH2]N1N=C2C3=C(C(=O)ON)N(N(C)N3NO)N1N2C#N,78.89342216934477,"{'max_spin': '0.45388508', 'spin_buried_vol': '30.564322', 'ionization_energy': '-0.5468920469284058', 'electron_affinity': '-0.4204486906528473', 'bde': '95.6097', 'bde_diff': '-22.468071'}"
+C[CH]N=C1C=NOC1=O,155.93858134746552,"{'max_spin': '0.29493862', 'spin_buried_vol': '45.685513', 'ionization_energy': '0.661312460899353', 'electron_affinity': '0.07304157316684723', 'bde': '75.20345', 'bde_diff': '0.0'}"
+[CH2]CN=C=C(C#CNO)C=O,56.4374395608902,"{'max_spin': '0.8927433', 'spin_buried_vol': '26.074604', 'ionization_energy': '0.8325068950653076', 'electron_affinity': '-1.2041783332824707', 'bde': '101.641304', 'bde_diff': '-29.807564'}"
+NNCN1N=C1[CH]O,132.12953752279282,"{'max_spin': '0.44230583', 'spin_buried_vol': '35.21028', 'ionization_energy': '0.6981814503669739', 'electron_affinity': '-0.8827356100082397', 'bde': '78.257454', 'bde_diff': '-0.3074417'}"
+C=C(C)NN[O],133.85979133844376,"{'max_spin': '0.476418', 'spin_buried_vol': '32.68069', 'ionization_energy': '0.6483057737350464', 'electron_affinity': '-0.711256206035614', 'bde': '71.64407', 'bde_diff': '2.4336166'}"
+CCC([O])C(=N)C(=O)C(=O)N=N,63.666024293218335,"{'max_spin': '0.8273843', 'spin_buried_vol': '40.026684', 'ionization_energy': '1.846894383430481', 'electron_affinity': '0.8234812021255493', 'bde': '105.538', 'bde_diff': '-39.4683'}"
+N#CN(C=N)C1=C=NC2=NOCN=CNC12C([O])O,80.3587441444397,"{'max_spin': '0.81313014', 'spin_buried_vol': '46.01525', 'ionization_energy': '1.9141935110092163', 'electron_affinity': '0.7898309230804443', 'bde': '106.83605', 'bde_diff': '-35.056595'}"
+NO[N]C1=C=N1,152.52664744853973,"{'max_spin': '0.48307377', 'spin_buried_vol': '26.680336', 'ionization_energy': '1.01024329662323', 'electron_affinity': '-0.13876575231552124', 'bde': '73.1945', 'bde_diff': '12.533913'}"
+[O]C1=NC2(O)On3nc1oc(=O)n2[nH]3,99.07097744941711,"{'max_spin': '0.41634214', 'spin_buried_vol': '44.888084', 'ionization_energy': '2.7472758293151855', 'electron_affinity': '1.391248106956482', 'bde': '102.13197', 'bde_diff': '-28.382492'}"
+N#C[CH]N=C=N,111.76549448285783,"{'max_spin': '0.5203433', 'spin_buried_vol': '31.667336', 'ionization_energy': '1.247257947921753', 'electron_affinity': '-0.3484077453613281', 'bde': '83.616844', 'bde_diff': '0.0'}"
+NN=C(O)O[N]C(O)=NO,128.20600717408317,"{'max_spin': '0.3898468', 'spin_buried_vol': '40.445778', 'ionization_energy': '1.3084627389907837', 'electron_affinity': '-0.018527977168560028', 'bde': '81.63371', 'bde_diff': '-6.9717636'}"
+C=C1OC(=O)N=NC2=C[C]1CO2,164.3665153469358,"{'max_spin': '0.5123896', 'spin_buried_vol': '48.38835', 'ionization_energy': '1.1617553234100342', 'electron_affinity': '-0.024706099182367325', 'bde': '74.176414', 'bde_diff': '17.633095'}"
+CN=C1[N]N1,139.01022231578827,"{'max_spin': '0.7227002', 'spin_buried_vol': '25.145231', 'ionization_energy': '1.057259440422058', 'electron_affinity': '-0.289095401763916', 'bde': '73.03357', 'bde_diff': '0.0'}"
+[CH2]C(N)C#N,35.236467242240906,"{'max_spin': '0.9158178', 'spin_buried_vol': '31.027357', 'ionization_energy': '1.3621190786361694', 'electron_affinity': '-1.0960073471069336', 'bde': '102.49682', 'bde_diff': '-23.24646'}"
+CC(O)C1=C(C2CN2O)C(OC#N)=C2C#CC21[NH],148.21087259054184,"{'max_spin': '0.36208275', 'spin_buried_vol': '41.31501', 'ionization_energy': '0.9753099679946899', 'electron_affinity': '-0.335537314414978', 'bde': '100.31895', 'bde_diff': '-30.486252'}"
+[NH]C=C1C#C1,123.4181541119303,"{'max_spin': '0.3519058', 'spin_buried_vol': '33.90487', 'ionization_energy': '0.72266685962677', 'electron_affinity': '-0.5503199696540833', 'bde': '85.82809', 'bde_diff': '0.0'}"
+C#C[N]N=C=C=C,119.2917983531952,"{'max_spin': '0.34856966', 'spin_buried_vol': '31.123217', 'ionization_energy': '0.9608402848243713', 'electron_affinity': '0.14688166975975037', 'bde': '80.025116', 'bde_diff': '4.0552597'}"
+N#C[N]C(C#N)=NCONO,78.5121665426663,"{'max_spin': '0.29047993', 'spin_buried_vol': '38.98256', 'ionization_energy': '3.4891257286071777', 'electron_affinity': '1.7102926969528198', 'bde': '95.63049', 'bde_diff': '-22.666191'}"
+[N]=C=C(ON)OC(=C=O)C1=NC(C#N)(C#CN=O)C#C1,174.59099107980728,"{'max_spin': '0.40680048', 'spin_buried_vol': '44.931015', 'ionization_energy': '1.0089633464813232', 'electron_affinity': '-0.2764827609062195', 'bde': '64.526924', 'bde_diff': '20.203697'}"
+CNC(=N)N1OC23[C]=CC2C1(N)C#CO3,109.00682890415192,"{'max_spin': '0.61635894', 'spin_buried_vol': '39.824776', 'ionization_energy': '1.4213923215866089', 'electron_affinity': '-0.022855810821056366', 'bde': '111.72459', 'bde_diff': '-18.297417'}"
+C[N]C(=NN)OC1=C=C=N1,109.38793924876623,"{'max_spin': '0.6189393', 'spin_buried_vol': '30.13145', 'ionization_energy': '0.4822803735733032', 'electron_affinity': '-0.6608878374099731', 'bde': '76.772804', 'bde_diff': '2.009842'}"
+C#COC(O)=C1[C](NO)C2(N)C(N)=C12,73.89262020587921,"{'max_spin': '0.5705313', 'spin_buried_vol': '52.419186', 'ionization_energy': '-1.207643985748291', 'electron_affinity': '-1.3642467260360718', 'bde': '83.68687', 'bde_diff': '-23.91951'}"
+CC=NN1[C]2C(NC)=CC(N=N)=C21,92.06155824661255,"{'max_spin': '0.55675864', 'spin_buried_vol': '44.89949', 'ionization_energy': '0.21903648972511292', 'electron_affinity': '-0.32188892364501953', 'bde': '96.02715', 'bde_diff': '-32.049217'}"
+[CH]=NN,28.850788950920105,"{'max_spin': '0.8678122', 'spin_buried_vol': '22.2414', 'ionization_energy': '-0.5161668062210083', 'electron_affinity': '-0.6681597232818604', 'bde': '102.533485', 'bde_diff': '-11.414284'}"
+C#CN([O])N=N,98.33471071720125,"{'max_spin': '0.554403', 'spin_buried_vol': '28.979046', 'ionization_energy': '1.885392189025879', 'electron_affinity': '0.40986451506614685', 'bde': '77.44645', 'bde_diff': '-2.680687'}"
+N#CC([O])=C(O)C#N,96.248072717871,"{'max_spin': '0.41483822', 'spin_buried_vol': '40.877373', 'ionization_energy': '2.484492540359497', 'electron_affinity': '0.8501604199409485', 'bde': '81.57953', 'bde_diff': '0.0'}"
+C=C=C(C(=O)OC(=C=NC(=C)NN)ON=N)N([NH])C=N,122.46081639187676,"{'max_spin': '0.35449967', 'spin_buried_vol': '35.69183', 'ionization_energy': '0.7076104283332825', 'electron_affinity': '-0.574722945690155', 'bde': '83.8789', 'bde_diff': '-10.901207'}"
+N=C=NC([O])n1on1C(=O)O,83.13445329666138,"{'max_spin': '0.34772658', 'spin_buried_vol': '50.520782', 'ionization_energy': '1.5027618408203125', 'electron_affinity': '0.700351357460022', 'bde': '105.582954', 'bde_diff': '-21.04103'}"
+C=NN=N[C]=O,66.65375727415085,"{'max_spin': '0.578091', 'spin_buried_vol': '24.902046', 'ionization_energy': '0.251887708902359', 'electron_affinity': '-0.4238748848438263', 'bde': '91.684715', 'bde_diff': '13.763245'}"
+CC([NH])(N)N,68.33412931646619,"{'max_spin': '0.77273446', 'spin_buried_vol': '35.709984', 'ionization_energy': '1.1182318925857544', 'electron_affinity': '-0.8045822978019714', 'bde': '101.03358', 'bde_diff': '0.0'}"
+N[N]C(=O)ONO,106.85903674364093,"{'max_spin': '0.43402776', 'spin_buried_vol': '25.09296', 'ionization_energy': '1.3446420431137085', 'electron_affinity': '-0.06493287533521652', 'bde': '82.408676', 'bde_diff': '-8.615173'}"
+C[C](O)N=C=NC1OC1=N,59.916459441185,"{'max_spin': '0.5183371', 'spin_buried_vol': '35.833313', 'ionization_energy': '-0.4063974916934967', 'electron_affinity': '-1.1799527406692505', 'bde': '84.85075', 'bde_diff': '8.718643'}"
+C=C1OC1C(=C=O)N([C](N)O)N(C)O,87.41096460819244,"{'max_spin': '0.22009438', 'spin_buried_vol': '48.415684', 'ionization_energy': '-1.5153762102127075', 'electron_affinity': '-1.3239147663116455', 'bde': '91.53222', 'bde_diff': '-20.648354'}"
+CC1(C#C[C](O)N=N)NNO1,169.30260440281458,"{'max_spin': '0.2862647', 'spin_buried_vol': '35.840523', 'ionization_energy': '0.8247725367546082', 'electron_affinity': '-0.27113041281700134', 'bde': '68.22145', 'bde_diff': '-4.0591354'}"
+N#CNC(=O)N1C(=O)N1C(O)=NN1NCNN1C#C[O],117.03380894660948,"{'max_spin': '0.46780086', 'spin_buried_vol': '41.246426', 'ionization_energy': '1.0910106897354126', 'electron_affinity': '0.47621920704841614', 'bde': '65.42262', 'bde_diff': '14.382614'}"
+N=N[N]N1On2c#cc1c2N,97.6840504407883,"{'max_spin': '0.20318896', 'spin_buried_vol': '29.272608', 'ionization_energy': '0.21403568983078003', 'electron_affinity': '-0.2503715455532074', 'bde': '82.381096', 'bde_diff': '-7.6211014'}"
+COOC#CC1=NNC[C](ON=O)C=C=C1,91.61731206519264,"{'max_spin': '0.58562124', 'spin_buried_vol': '38.41932', 'ionization_energy': '0.4531378448009491', 'electron_affinity': '-0.8335611820220947', 'bde': '84.753', 'bde_diff': '2.1817322'}"
+CC1=C([O])O1,79.37139320373537,"{'max_spin': '0.75488853', 'spin_buried_vol': '33.078087', 'ionization_energy': '1.9352033138275146', 'electron_affinity': '0.5477474331855774', 'bde': '80.92327', 'bde_diff': '7.074135'}"
+CN(OON=NN(C#N)C(O)[N]ON)C(=O)C#N,77.50571870803833,"{'max_spin': '0.7766683', 'spin_buried_vol': '41.339134', 'ionization_energy': '1.7471107244491577', 'electron_affinity': '-0.34972700476646423', 'bde': '86.93599', 'bde_diff': '-2.8107758'}"
+[CH2]C(C)C1=NOC23ON(ON=NN2O)C1(C(=O)C#N)O3,51.22068793433052,"{'max_spin': '0.822559', 'spin_buried_vol': '36.939114', 'ionization_energy': '1.266177773475647', 'electron_affinity': '-1.1775115728378296', 'bde': '100.36143', 'bde_diff': '-23.309547'}"
+N#CC1=C(C([O])CN)ON(N)O1,63.788259387016296,"{'max_spin': '0.507978', 'spin_buried_vol': '39.18716', 'ionization_energy': '1.3419992923736572', 'electron_affinity': '0.769639790058136', 'bde': '104.39607', 'bde_diff': '-30.5811'}"
+CN([O])N1N(C(N)=O)OON=C2C3=C4CC25C#CC41N35,178.3535104393959,"{'max_spin': '0.3669829', 'spin_buried_vol': '46.702656', 'ionization_energy': '0.9485899209976196', 'electron_affinity': '-0.218021959066391', 'bde': '73.33954', 'bde_diff': '5.665779'}"
+C#CN(ON[O])c1cc1=N,136.89545369148254,"{'max_spin': '0.45438743', 'spin_buried_vol': '25.462776', 'ionization_energy': '1.2312475442886353', 'electron_affinity': '-0.3135043978691101', 'bde': '74.094986', 'bde_diff': '3.713234'}"
+C#CC1=C2N=C([O])C3(O1)OC21C(N(N=N)ON=O)=NN31,98.21271611111504,"{'max_spin': '0.2274594', 'spin_buried_vol': '48.28722', 'ionization_energy': '1.7107523679733276', 'electron_affinity': '0.7219666838645935', 'bde': '85.41186', 'bde_diff': '-10.984444'}"
+C#CNC1=C=NN1C#COC([O])=C=N,122.20785446677888,"{'max_spin': '0.8796951', 'spin_buried_vol': '32.823803', 'ionization_energy': '0.7985952496528625', 'electron_affinity': '-0.16284695267677307', 'bde': '66.535965', 'bde_diff': '-2.3612442'}"
+C[C](C)N,48.228991746902466,"{'max_spin': '0.75286615', 'spin_buried_vol': '35.8723', 'ionization_energy': '-1.6441963911056519', 'electron_affinity': '-2.2821290493011475', 'bde': '89.476494', 'bde_diff': '10.055595'}"
+C#CC(=O)[CH]O,131.47179639339447,"{'max_spin': '0.4718173', 'spin_buried_vol': '32.48119', 'ionization_energy': '1.318043828010559', 'electron_affinity': '-0.0872897207736969', 'bde': '77.31161', 'bde_diff': '0.0'}"
+NNN([O])C#CO,153.2339765174048,"{'max_spin': '0.4397785', 'spin_buried_vol': '37.00932', 'ionization_energy': '0.8760807514190674', 'electron_affinity': '-0.13057935237884521', 'bde': '75.87721', 'bde_diff': '-10.16053'}"
+C#C[N]OC(=C)N,98.75843071937564,"{'max_spin': '0.4415425', 'spin_buried_vol': '36.648964', 'ionization_energy': '1.7249048948287964', 'electron_affinity': '-0.11755727976560593', 'bde': '80.883575', 'bde_diff': '7.2515717'}"
+C=C=C1N=[C]O1,78.7807057755334,"{'max_spin': '0.7586326', 'spin_buried_vol': '25.813395', 'ionization_energy': '1.6095513105392456', 'electron_affinity': '0.16827654838562012', 'bde': '113.40955', 'bde_diff': '-25.247826'}"
+N#COn1c[c]o1,87.4804949079241,"{'max_spin': '0.42412478', 'spin_buried_vol': '34.621693', 'ionization_energy': '1.227388858795166', 'electron_affinity': '0.2626964747905731', 'bde': '86.242', 'bde_diff': '40.75966'}"
+C[CH]C#CN(C)O,53.011892437934875,"{'max_spin': '0.5630955', 'spin_buried_vol': '31.166668', 'ionization_energy': '-0.23736906051635742', 'electron_affinity': '-0.8966735005378723', 'bde': '86.22581', 'bde_diff': '-15.370102'}"
+ON(O)C1[C]=C1,95.68526051725661,"{'max_spin': '0.50176144', 'spin_buried_vol': '30.369022', 'ionization_energy': '0.715548574924469', 'electron_affinity': '0.17289310693740845', 'bde': '108.84022', 'bde_diff': '-37.90695'}"
+CN([NH])CC1=NO1,97.51717814377378,"{'max_spin': '0.64425683', 'spin_buried_vol': '31.808987', 'ionization_energy': '0.29610854387283325', 'electron_affinity': '-1.28985595703125', 'bde': '77.14588', 'bde_diff': '-9.370743'}"
+[NH]C#CN(N)ON=N,122.94495972352371,"{'max_spin': '0.40584102', 'spin_buried_vol': '40.736954', 'ionization_energy': '0.8806397914886475', 'electron_affinity': '-0.02518395334482193', 'bde': '83.309235', 'bde_diff': '-9.188522'}"
+[N]=C1C(=O)CC1=C=O,72.29121196269989,"{'max_spin': '0.6241937', 'spin_buried_vol': '28.500898', 'ionization_energy': '1.889074444770813', 'electron_affinity': '-0.17823514342308044', 'bde': '93.0255', 'bde_diff': '-2.5538712'}"
+N#COC1(ON)[C]=N1,72.42833650112152,"{'max_spin': '0.40254098', 'spin_buried_vol': '42.555386', 'ionization_energy': '1.797926664352417', 'electron_affinity': '0.9160693883895874', 'bde': '99.64969', 'bde_diff': '-14.5223465'}"
+C=C(CO)N(O)[N]N,108.51370075770787,"{'max_spin': '0.46877262', 'spin_buried_vol': '37.693832', 'ionization_energy': '-0.21581366658210754', 'electron_affinity': '-1.278892993927002', 'bde': '74.72626', 'bde_diff': '-2.953865'}"
+C=C=C(C)C1[C]=N1,99.22661336830684,"{'max_spin': '0.39231765', 'spin_buried_vol': '31.433958', 'ionization_energy': '1.354768991470337', 'electron_affinity': '0.2008536458015442', 'bde': '99.00704', 'bde_diff': '-11.394409'}"
+CN1N=C2[CH]C2O1,66.11455862862724,"{'max_spin': '0.5495531', 'spin_buried_vol': '30.632132', 'ionization_energy': '0.14547273516654968', 'electron_affinity': '-0.49570590257644653', 'bde': '94.36426', 'bde_diff': '0.0'}"
+ONN(O)N1C#CC[N]1,109.5382639169693,"{'max_spin': '0.51977366', 'spin_buried_vol': '35.526947', 'ionization_energy': '0.11035127192735672', 'electron_affinity': '-1.0131460428237915', 'bde': '74.81961', 'bde_diff': '-4.1396103'}"
+C=CNN(O)C#CO[C]=NN,70.22501802444458,"{'max_spin': '0.7520807', 'spin_buried_vol': '32.829052', 'ionization_energy': '-0.03822847828269005', 'electron_affinity': '-0.08255942910909653', 'bde': '108.35062', 'bde_diff': '-33.23678'}"
+COON=NC#C[O],104.894013941288,"{'max_spin': '0.27500054', 'spin_buried_vol': '24.977507', 'ionization_energy': '1.7623783349990845', 'electron_affinity': '0.4089527130126953', 'bde': '61.64441', 'bde_diff': '36.77761'}"
+NC(O)=C[O],101.53310137820829,"{'max_spin': '0.3773536', 'spin_buried_vol': '33.59063', 'ionization_energy': '-0.0019865890499204397', 'electron_affinity': '-0.9955480098724365', 'bde': '64.45931', 'bde_diff': '-0.88313293'}"
+CN=CCC(O)=C=C([O])NC,147.6011169276067,"{'max_spin': '0.55839175', 'spin_buried_vol': '51.28994', 'ionization_energy': '1.4949408769607544', 'electron_affinity': '-0.09557198733091354', 'bde': '73.38791', 'bde_diff': '1.9632187'}"
+CN=COC(C#CN=O)=N[N]OO,112.10061225720817,"{'max_spin': '0.39356214', 'spin_buried_vol': '35.451195', 'ionization_energy': '1.4609227180480957', 'electron_affinity': '0.3104453384876251', 'bde': '77.823746', 'bde_diff': '7.668709'}"
+COC1C(=[N])C1(C)C(N)O,95.40347259385244,"{'max_spin': '0.6021601', 'spin_buried_vol': '32.275642', 'ionization_energy': '0.9449460506439209', 'electron_affinity': '-0.7015194892883301', 'bde': '85.786255', 'bde_diff': '6.1997833'}"
+NC1=C(O)N1[O],73.41708723987854,"{'max_spin': '0.66905975', 'spin_buried_vol': '28.726654', 'ionization_energy': '0.23670783638954163', 'electron_affinity': '-0.4990473687648773', 'bde': '79.18897', 'bde_diff': '-13.8666'}"
+CC(=O)ON1C(C=N)=C1[N]N=O,55.46363443136215,"{'max_spin': '0.43458202', 'spin_buried_vol': '27.192736', 'ionization_energy': '1.3390337228775024', 'electron_affinity': '0.928305983543396', 'bde': '87.12127', 'bde_diff': '5.298691'}"
+N=C=C(C#COC(=O)[N]O)C(=O)N=O,67.34169200488499,"{'max_spin': '0.5918725', 'spin_buried_vol': '29.693102', 'ionization_energy': '1.7999522686004639', 'electron_affinity': '0.7556915879249573', 'bde': '87.23268', 'bde_diff': '-14.576904'}"
+O=C=N[CH]n1[nH]o1,73.8702097343547,"{'max_spin': '0.3516228', 'spin_buried_vol': '39.510567', 'ionization_energy': '0.09737927466630936', 'electron_affinity': '-0.8040680289268494', 'bde': '85.674095', 'bde_diff': '-7.67688'}"
+CC1=C(N(C#N)N=O)C(=C=O)C([NH])=N1,82.63253021240233,"{'max_spin': '0.24473822', 'spin_buried_vol': '41.369522', 'ionization_energy': '1.2840007543563843', 'electron_affinity': '0.42615145444869995', 'bde': '89.380585', 'bde_diff': '-11.271111'}"
+C#C[C](N=O)C1=C(OOC#N)CN=N1,88.24090498685835,"{'max_spin': '0.39073196', 'spin_buried_vol': '26.831978', 'ionization_energy': '1.7345457077026367', 'electron_affinity': '0.604753315448761', 'bde': '58.25214', 'bde_diff': '18.15488'}"
+CC=NON(C#N)[N]N,125.6344999245235,"{'max_spin': '0.55636096', 'spin_buried_vol': '34.654205', 'ionization_energy': '0.5762718915939331', 'electron_affinity': '-0.8295916318893433', 'bde': '77.166306', 'bde_diff': '3.5529175'}"
+[CH2]CN(O)CC,58.93967688083649,"{'max_spin': '0.9083397', 'spin_buried_vol': '29.35666', 'ionization_energy': '0.7453517913818359', 'electron_affinity': '-1.3885949850082397', 'bde': '100.740944', 'bde_diff': '-30.070969'}"
+[O]NOC1=C2N=C=C21,143.6116157429559,"{'max_spin': '0.6032152', 'spin_buried_vol': '29.879223', 'ionization_energy': '0.6938636302947998', 'electron_affinity': '-0.4403305649757385', 'bde': '73.22636', 'bde_diff': '3.581955'}"
+[O]C1=CN1,68.0053623318672,"{'max_spin': '0.75188243', 'spin_buried_vol': '25.631426', 'ionization_energy': '1.3552933931350708', 'electron_affinity': '0.33149799704551697', 'bde': '60.644947', 'bde_diff': '2.775051'}"
+[NH]NC(=O)NONO,55.73471546173095,"{'max_spin': '0.75489306', 'spin_buried_vol': '26.928625', 'ionization_energy': '1.1621930599212646', 'electron_affinity': '-0.9218173623085022', 'bde': '88.46132', 'bde_diff': '-15.493362'}"
+N#CON=C(OOO)C1=C([NH])C(O)=C=C1,99.09677445888519,"{'max_spin': '0.80263776', 'spin_buried_vol': '38.22853', 'ionization_energy': '1.3132622241973877', 'electron_affinity': '0.2236977219581604', 'bde': '78.37914', 'bde_diff': '-4.609459'}"
+[NH]ON(N=C=C=O)OON=N,59.48100865738733,"{'max_spin': '0.8052669', 'spin_buried_vol': '31.933954', 'ionization_energy': '1.9081668853759766', 'electron_affinity': '-0.4504362642765045', 'bde': '86.47786', 'bde_diff': '-12.703468'}"
+N#CC1=C([C]2OC34CC3(O4)C2=C=O)O1,158.47480001832758,"{'max_spin': '0.26630354', 'spin_buried_vol': '49.399334', 'ionization_energy': '0.8956953287124634', 'electron_affinity': '0.1076873317360878', 'bde': '70.71645', 'bde_diff': '37.367264'}"
+N#C[CH]C(=C=C=O)OOO,120.42320674657822,"{'max_spin': '0.37885955', 'spin_buried_vol': '39.366184', 'ionization_energy': '1.9607917070388794', 'electron_affinity': '0.41378214955329895', 'bde': '76.39756', 'bde_diff': '0.0'}"
+C1=CC2([CH]N=N2)N=1,111.97243590865816,"{'max_spin': '0.3325866', 'spin_buried_vol': '30.250067', 'ionization_energy': '1.3662467002868652', 'electron_affinity': '-0.2324707806110382', 'bde': '88.53944', 'bde_diff': '0.0'}"
+N#COON1OON2NN=C1C#CN(C#C[NH])N2,154.75277758283275,"{'max_spin': '0.18508174', 'spin_buried_vol': '39.843056', 'ionization_energy': '1.0062848329544067', 'electron_affinity': '-0.10257738083600998', 'bde': '85.79608', 'bde_diff': '-7.801758'}"
+N#CC=C=N[O],51.947331011295304,"{'max_spin': '0.5357889', 'spin_buried_vol': '19.083355', 'ionization_energy': '2.176431179046631', 'electron_affinity': '0.44986310601234436', 'bde': '84.769646', 'bde_diff': '4.3747787'}"
+[CH]=NN(O)C#C,61.00783860683441,"{'max_spin': '0.8379534', 'spin_buried_vol': '27.905508', 'ionization_energy': '0.35916268825531006', 'electron_affinity': '-0.356700599193573', 'bde': '103.605064', 'bde_diff': '-26.055054'}"
+C=CN([O])N1C=N1,162.90818892206465,"{'max_spin': '0.39592957', 'spin_buried_vol': '37.06786', 'ionization_energy': '1.1240564584732056', 'electron_affinity': '-0.36880654096603394', 'bde': '71.15776', 'bde_diff': '34.755745'}"
+NC#C[N]N(N)O,94.73417161192214,"{'max_spin': '0.36255443', 'spin_buried_vol': '36.433662', 'ionization_energy': '-0.01604592427611351', 'electron_affinity': '-0.60333651304245', 'bde': '69.758865', 'bde_diff': '2.530693'}"
+[C]1=CC23N4NOC2(O1)N43,69.01612508296967,"{'max_spin': '0.79071456', 'spin_buried_vol': '33.551853', 'ionization_energy': '1.8228497505187988', 'electron_affinity': '0.5678793787956238', 'bde': '114.544586', 'bde_diff': '-38.51303'}"
+CC(=O)CN([O])OC#N,133.22719809200083,"{'max_spin': '0.5172144', 'spin_buried_vol': '37.587166', 'ionization_energy': '1.66330087184906', 'electron_affinity': '0.115992970764637', 'bde': '74.91738', 'bde_diff': '14.103935'}"
+CC(=N)C[C]=C=NOC(ONN)=C1C#CN1O,84.80853411129543,"{'max_spin': '0.25138062', 'spin_buried_vol': '39.548077', 'ionization_energy': '0.21561725437641144', 'electron_affinity': '-0.5435914397239685', 'bde': '89.89299', 'bde_diff': '-19.534676'}"
+[O]NON=C=C1N=CC2(N=C=O)ON12,113.38468804529735,"{'max_spin': '0.4492588', 'spin_buried_vol': '25.813404', 'ionization_energy': '1.4109197854995728', 'electron_affinity': '0.22301390767097473', 'bde': '73.66807', 'bde_diff': '3.0818405'}"
+[NH]NN=C=NC(N)=C=C(O)NN=N,66.0380895137787,"{'max_spin': '0.63345253', 'spin_buried_vol': '21.761868', 'ionization_energy': '0.29745885729789734', 'electron_affinity': '-1.0995310544967651', 'bde': '83.08031', 'bde_diff': '-7.665039'}"
+N#C[N]NN=N,115.01844531297685,"{'max_spin': '0.42465347', 'spin_buried_vol': '33.422714', 'ionization_energy': '1.5704371929168701', 'electron_affinity': '0.2646760046482086', 'bde': '77.39787', 'bde_diff': '-1.2137833'}"
+CN=NN1OC([O])=C2N=NN2C1=c1[nH]nc2c1=C=NO2,81.41434826169694,"{'max_spin': '0.70462406', 'spin_buried_vol': '35.781128', 'ionization_energy': '1.1002238988876343', 'electron_affinity': '0.3551577031612396', 'bde': '58.7131', 'bde_diff': '26.628971'}"
+O=CC=[C]ONO,80.82165298291615,"{'max_spin': '0.7876794', 'spin_buried_vol': '38.520084', 'ionization_energy': '0.6650722622871399', 'electron_affinity': '0.2542683184146881', 'bde': '109.55449', 'bde_diff': '-36.270103'}"
+COC#COC(=C=N)N(N=c1nc1OOO)O[N]N=O,91.50485539436342,"{'max_spin': '0.30579603', 'spin_buried_vol': '25.518126', 'ionization_energy': '1.00969398021698', 'electron_affinity': '0.41414758563041687', 'bde': '81.65959', 'bde_diff': '-15.915581'}"
+N=C=C(O)OC(=[C]C=O)OO,85.84492108651571,"{'max_spin': '0.72139907', 'spin_buried_vol': '42.17823', 'ionization_energy': '1.0467438697814941', 'electron_affinity': '0.2724579870700836', 'bde': '116.80158', 'bde_diff': '-52.951138'}"
+NO[N]CN1C#C1,100.08948916196826,"{'max_spin': '0.31651703', 'spin_buried_vol': '37.101635', 'ionization_energy': '0.17180682718753815', 'electron_affinity': '-1.0092382431030273', 'bde': '82.316345', 'bde_diff': '1.1257782'}"
+C=C1ON(N2[N]OOOC(N)=C(O)C#CO2)N1N,140.4620092681476,"{'max_spin': '0.40338817', 'spin_buried_vol': '43.103962', 'ionization_energy': '0.5469229221343994', 'electron_affinity': '-0.17382076382637024', 'bde': '73.296585', 'bde_diff': '-5.8891525'}"
+NN([O])C(=O)O,131.160669028759,"{'max_spin': '0.48710003', 'spin_buried_vol': '30.51567', 'ionization_energy': '1.4998284578323364', 'electron_affinity': '0.02451615035533905', 'bde': '76.43138', 'bde_diff': '5.9274597'}"
+[NH]C1OC1=N,67.92408347129822,"{'max_spin': '0.6796857', 'spin_buried_vol': '26.90837', 'ionization_energy': '1.8100003004074097', 'electron_affinity': '-0.025777116417884827', 'bde': '99.507675', 'bde_diff': '-6.4281387'}"
+O[N]C(O)=C(O)O,107.72971749305725,"{'max_spin': '0.5225781', 'spin_buried_vol': '33.858624', 'ionization_energy': '0.21066975593566895', 'electron_affinity': '-1.057015061378479', 'bde': '63.527836', 'bde_diff': '-5.5560493'}"
+[CH2]C=C=CO,98.07941562788827,"{'max_spin': '0.4791324', 'spin_buried_vol': '25.25413', 'ionization_energy': '0.9502755403518677', 'electron_affinity': '-0.6630933284759521', 'bde': '88.053665', 'bde_diff': '-5.4362183'}"
+N#CC(=NC(N)=C(N=O)C(=N)C#C[NH])N1OC1=C=C=O,83.69623548643929,"{'max_spin': '0.25880256', 'spin_buried_vol': '42.04474', 'ionization_energy': '1.320013403892517', 'electron_affinity': '0.39382490515708923', 'bde': '85.64563', 'bde_diff': '0.0'}"
+C=C([O])N(C#COC=CO)C=O,125.9002552224057,"{'max_spin': '0.6737936', 'spin_buried_vol': '31.195873', 'ionization_energy': '1.2525336742401123', 'electron_affinity': '0.11578840762376785', 'bde': '75.04745', 'bde_diff': '2.4265137'}"
+CC1=NC(=C=[N])N1,142.12460686479295,"{'max_spin': '0.46693277', 'spin_buried_vol': '36.334137', 'ionization_energy': '0.7041085362434387', 'electron_affinity': '-0.5780536532402039', 'bde': '68.179695', 'bde_diff': '15.074791'}"
+C#CN(NN[NH])ON=N,94.68806303398952,"{'max_spin': '0.6736366', 'spin_buried_vol': '27.432531', 'ionization_energy': '0.44830140471458435', 'electron_affinity': '-1.0979787111282349', 'bde': '78.272934', 'bde_diff': '-8.545914'}"
+NNNC12CC(=C=C=N[O])C1(NO)N2O,93.38811532088691,"{'max_spin': '0.467258', 'spin_buried_vol': '19.161448', 'ionization_energy': '0.9492499232292175', 'electron_affinity': '0.23519912362098694', 'bde': '79.63709', 'bde_diff': '-8.537476'}"
+N=NC1[CH]O1,93.09046953065055,"{'max_spin': '0.8390928', 'spin_buried_vol': '27.394907', 'ionization_energy': '0.7825775742530823', 'electron_affinity': '-0.5452647805213928', 'bde': '102.87968', 'bde_diff': '-35.08403'}"
+N[C]1CN=N1,58.30376404523849,"{'max_spin': '0.43513533', 'spin_buried_vol': '27.46186', 'ionization_energy': '-0.2723214030265808', 'electron_affinity': '-1.1799089908599854', 'bde': '84.66172', 'bde_diff': '3.5610657'}"
+OC#CCOO[N]O,80.47877803870608,"{'max_spin': '0.793343', 'spin_buried_vol': '28.66302', 'ionization_energy': '1.1628261804580688', 'electron_affinity': '-0.8708531260490417', 'bde': '76.45204', 'bde_diff': '-6.29364'}"
+[N]=NN(NC#CC#N)NNO,90.26641956397464,"{'max_spin': '0.7313591', 'spin_buried_vol': '26.05218', 'ionization_energy': '0.6732897162437439', 'electron_affinity': '-1.1360764503479004', 'bde': '72.98845', 'bde_diff': '-0.36141205'}"
+[CH2]N(OC=C)ON(C#N)N(C#CON)ONO,40.549251675605774,"{'max_spin': '0.8243622', 'spin_buried_vol': '31.767363', 'ionization_energy': '-0.004742886871099472', 'electron_affinity': '-0.7382391691207886', 'bde': '98.196815', 'bde_diff': '-24.358337'}"
+CN(C([O])=O)C1=C(C#N)N2OC12,85.23659113049507,"{'max_spin': '0.23104332', 'spin_buried_vol': '46.788757', 'ionization_energy': '1.8419240713119507', 'electron_affinity': '1.232440710067749', 'bde': '111.39149', 'bde_diff': '-15.107376'}"
+[O]C12OC1=NOC2=O,74.1083972283772,"{'max_spin': '0.5662015', 'spin_buried_vol': '29.91154', 'ionization_energy': '3.0551235675811768', 'electron_affinity': '1.448521614074707', 'bde': '102.04895', 'bde_diff': '30.0'}"
+NC(=C=O)C12ON([CH]O)C=C3N=C4C(=C5OC35C1=O)N42,80.65389983143126,"{'max_spin': '0.42401323', 'spin_buried_vol': '35.09299', 'ionization_energy': '0.029380235821008682', 'electron_affinity': '-0.46022534370422363', 'bde': '91.46706', 'bde_diff': '-6.840866'}"
+[N]=NN(C#N)OONO,74.43986000333514,"{'max_spin': '0.7455883', 'spin_buried_vol': '26.77818', 'ionization_energy': '1.5346946716308594', 'electron_affinity': '-0.5238831043243408', 'bde': '73.1956', 'bde_diff': '0.47162628'}"
+CNN=C1C[C]1O,55.90443015098572,"{'max_spin': '0.5488578', 'spin_buried_vol': '33.34732', 'ionization_energy': '-0.34064245223999023', 'electron_affinity': '-1.008807897567749', 'bde': '88.34239', 'bde_diff': '-2.9972534'}"
+NC#CN[O],147.9643064396722,"{'max_spin': '0.45600158', 'spin_buried_vol': '24.954212', 'ionization_energy': '1.0098800659179688', 'electron_affinity': '-0.422438383102417', 'bde': '71.010765', 'bde_diff': '-2.2100525'}"
+CC(=O)[C](O)OO,118.47797006368637,"{'max_spin': '0.42597395', 'spin_buried_vol': '42.019424', 'ionization_energy': '0.4116649925708771', 'electron_affinity': '-0.3452244699001312', 'bde': '78.07421', 'bde_diff': '7.2408524'}"
+NN=C=C1C(=C=O)OON1OOC#CN([O])O,135.45571142435074,"{'max_spin': '0.38752338', 'spin_buried_vol': '29.83188', 'ionization_energy': '0.6651309728622437', 'electron_affinity': '-0.20499247312545776', 'bde': '72.028435', 'bde_diff': '0.0'}"
+N#CC(=N)C[C](OO)C(=C=N)N1CO1,77.20630860328674,"{'max_spin': '0.6044177', 'spin_buried_vol': '57.427193', 'ionization_energy': '0.024225685745477676', 'electron_affinity': '-0.6915701627731323', 'bde': '87.62167', 'bde_diff': '-20.862183'}"
+C[N]C#CN(N=NO)OC#CN,142.95553666353229,"{'max_spin': '0.4190906', 'spin_buried_vol': '29.59696', 'ionization_energy': '0.9959679245948792', 'electron_affinity': '-0.18986135721206665', 'bde': '80.84984', 'bde_diff': '2.725357'}"
+[O]n1oocnccc1=O,96.10534203052522,"{'max_spin': '0.44365114', 'spin_buried_vol': '27.16942', 'ionization_energy': '2.107792377471924', 'electron_affinity': '0.8725793361663818', 'bde': '79.03507', 'bde_diff': '24.924393'}"
+C[CH]CN=N,65.63123074599675,"{'max_spin': '0.85657614', 'spin_buried_vol': '34.715477', 'ionization_energy': '0.6049492359161377', 'electron_affinity': '-1.5136269330978394', 'bde': '98.020874', 'bde_diff': '-34.325943'}"
+C=C[N]C,48.19827604293823,"{'max_spin': '0.52429605', 'spin_buried_vol': '24.413078', 'ionization_energy': '1.6446317434310913', 'electron_affinity': '-0.7729437947273254', 'bde': '85.046844', 'bde_diff': '5.3181534'}"
+N[N]C(=O)C#CNOO,108.85278874635698,"{'max_spin': '0.45085606', 'spin_buried_vol': '24.99884', 'ionization_energy': '1.3964060544967651', 'electron_affinity': '0.02716008573770523', 'bde': '81.62753', 'bde_diff': '-3.0995483'}"
+C=NC12OC34NN3O[C](O)N=C1ON24,78.58339053392412,"{'max_spin': '0.46640882', 'spin_buried_vol': '49.06688', 'ionization_energy': '-0.04339146241545677', 'electron_affinity': '-0.8076803088188171', 'bde': '82.57681', 'bde_diff': '6.904602'}"
+[C]#Cn1c#cc2c1=C=2,54.79128801822662,"{'max_spin': '0.36873502', 'spin_buried_vol': '23.228039', 'ionization_energy': '1.3654779195785522', 'electron_affinity': '0.7105786204338074', 'bde': '125.20346', 'bde_diff': '30.0'}"
+[CH]=C=NN=C=NNOC1=NC#C1,141.47074383497238,"{'max_spin': '0.2544612', 'spin_buried_vol': '29.193804', 'ionization_energy': '0.8504235744476318', 'electron_affinity': '-0.3636305034160614', 'bde': '92.831955', 'bde_diff': '-10.183823'}"
+[N]=CN=C1C=C(C2C=N2)O1,84.40025964805056,"{'max_spin': '0.76573914', 'spin_buried_vol': '22.238148', 'ionization_energy': '1.1067943572998047', 'electron_affinity': '-0.5327766537666321', 'bde': '94.804054', 'bde_diff': '-8.460175'}"
+C=C([O])OC(=N)N(C)N(N)O,81.4056977714811,"{'max_spin': '0.7854715', 'spin_buried_vol': '30.09076', 'ionization_energy': '1.2039984464645386', 'electron_affinity': '0.3022536039352417', 'bde': '74.3525', 'bde_diff': '-1.3549805'}"
+CNC(=NO)N(N=NOO[N]N=O)C(=O)C(=O)N=C=O,61.52398908138277,"{'max_spin': '0.43209773', 'spin_buried_vol': '25.012478', 'ionization_energy': '1.6393743753433228', 'electron_affinity': '0.8529964685440063', 'bde': '81.16896', 'bde_diff': '2.8419876'}"
+C#C[CH]C,76.93777394294739,"{'max_spin': '0.58207834', 'spin_buried_vol': '31.04169', 'ionization_energy': '1.0114972591400146', 'electron_affinity': '-0.9624941945075989', 'bde': '87.60296', 'bde_diff': '0.0'}"
+CCC1(C(=[N])ON(C)O)C#CC1=N,140.64898878335953,"{'max_spin': '0.48863003', 'spin_buried_vol': '40.08049', 'ionization_energy': '0.8978172540664673', 'electron_affinity': '-0.29783785343170166', 'bde': '95.38083', 'bde_diff': '-22.846489'}"
+CN(C=O)N=C[N]O,149.94987595932824,"{'max_spin': '0.35144767', 'spin_buried_vol': '28.28344', 'ionization_energy': '1.183771014213562', 'electron_affinity': '-0.16640359163284302', 'bde': '76.22357', 'bde_diff': '-5.5183487'}"
+C#CN1OC1([N]C(C=O)=C(N)NNON=N)ON=C=N,126.50491064786912,"{'max_spin': '0.56297934', 'spin_buried_vol': '54.29647', 'ionization_energy': '0.4464842975139618', 'electron_affinity': '-0.06296343356370926', 'bde': '78.37567', 'bde_diff': '-4.358185'}"
+N=C(CO)[N]OC#CC1=NOC1=O,67.29917770624161,"{'max_spin': '0.45225284', 'spin_buried_vol': '39.91182', 'ionization_energy': '2.375718832015991', 'electron_affinity': '0.4489264190196991', 'bde': '89.13356', 'bde_diff': '-3.3458023'}"
+CC(=CN)[C](CO)N(O)C#N,88.49323689937592,"{'max_spin': '0.37050658', 'spin_buried_vol': '57.018566', 'ionization_energy': '-0.5333568453788757', 'electron_affinity': '-1.170904278755188', 'bde': '85.454285', 'bde_diff': '-11.854897'}"
+C=C1OC1C(=[N])O,64.50789380073547,"{'max_spin': '0.7739786', 'spin_buried_vol': '28.206823', 'ionization_energy': '1.711011290550232', 'electron_affinity': '-0.10796567052602768', 'bde': '100.337555', 'bde_diff': '-0.21189117'}"
+C#CN([O])C#N,49.91664898395538,"{'max_spin': '0.5409731', 'spin_buried_vol': '26.965305', 'ionization_energy': '2.7287676334381104', 'electron_affinity': '0.6559879183769226', 'bde': '84.2567', 'bde_diff': '37.339653'}"
+NNC(O)C#C[N]O,101.93917441368103,"{'max_spin': '0.47740662', 'spin_buried_vol': '25.809505', 'ionization_energy': '1.7185758352279663', 'electron_affinity': '-0.26000452041625977', 'bde': '74.30002', 'bde_diff': '-2.986206'}"
+C#Cc1c([N]ON)c1=O,83.6180777549744,"{'max_spin': '0.58147264', 'spin_buried_vol': '36.59898', 'ionization_energy': '1.9140952825546265', 'electron_affinity': '0.4694305956363678', 'bde': '83.04194', 'bde_diff': '2.291832'}"
+O[C]1OC12C=C2O,48.95193254947662,"{'max_spin': '0.6653525', 'spin_buried_vol': '32.21956', 'ionization_energy': '-0.42346981167793274', 'electron_affinity': '-0.8125978708267212', 'bde': '100.43464', 'bde_diff': '-29.493317'}"
+C=NC(C#CC(=O)n1[nH]on(N)o1)NN[CH]C,58.80627799034119,"{'max_spin': '0.7171062', 'spin_buried_vol': '37.988956', 'ionization_energy': '-0.9573688507080078', 'electron_affinity': '-1.902980089187622', 'bde': '91.27691', 'bde_diff': '-27.02684'}"
+N#CN(C#C[O])NOC#CN=O,104.29146027565002,"{'max_spin': '0.30466163', 'spin_buried_vol': '19.524542', 'ionization_energy': '2.0463383197784424', 'electron_affinity': '0.7086803317070007', 'bde': '67.49293', 'bde_diff': '20.43737'}"
+[O]n1c2c3n1NC23,150.3686358396496,"{'max_spin': '0.3461839', 'spin_buried_vol': '40.084137', 'ionization_energy': '1.1200859546661377', 'electron_affinity': '0.013207785785198212', 'bde': '81.311935', 'bde_diff': '12.56295'}"
+C=C1C=C(ON)C(OC#N)=C([C]=O)N1,56.56128757340568,"{'max_spin': '0.67414534', 'spin_buried_vol': '35.890156', 'ionization_energy': '0.30325520038604736', 'electron_affinity': '-0.5758016109466553', 'bde': '91.09147', 'bde_diff': '-22.420036'}"
+C#CC1=C(N)OCO[N]1,116.1042827963829,"{'max_spin': '0.48711684', 'spin_buried_vol': '40.460125', 'ionization_energy': '-0.04665466770529747', 'electron_affinity': '-1.191367506980896', 'bde': '69.0444', 'bde_diff': '5.4875336'}"
+NC(=O)ON=C1[N]CN1,74.16103208065033,"{'max_spin': '0.6495727', 'spin_buried_vol': '31.639666', 'ionization_energy': '1.9878486394882202', 'electron_affinity': '-0.03319945186376572', 'bde': '89.32658', 'bde_diff': '0.0'}"
+C=C=C([O])O,109.71874889305658,"{'max_spin': '0.7220891', 'spin_buried_vol': '32.98684', 'ionization_energy': '1.7801939249038696', 'electron_affinity': '0.10307737439870834', 'bde': '72.565056', 'bde_diff': '0.0'}"
+[O]C1=CNNCC1,86.37951415777206,"{'max_spin': '0.35591272', 'spin_buried_vol': '29.17515', 'ionization_energy': '0.07196275144815445', 'electron_affinity': '-0.6567766070365906', 'bde': '66.69474', 'bde_diff': '-0.42151642'}"
+[N]=CC=NN,48.91181388923099,"{'max_spin': '0.760765', 'spin_buried_vol': '22.718065', 'ionization_energy': '1.1838346719741821', 'electron_affinity': '-0.8037210702896118', 'bde': '90.86226', 'bde_diff': '-2.8693466'}"
+NNC#CNN([O])N(N)O,117.92200135333198,"{'max_spin': '0.531359', 'spin_buried_vol': '35.42902', 'ionization_energy': '0.4679020345211029', 'electron_affinity': '-0.15769201517105103', 'bde': '73.85627', 'bde_diff': '-4.3687363'}"
+[NH]C(N=O)=C1C(=O)OC2=C1O2,91.36903341327394,"{'max_spin': '0.26361838', 'spin_buried_vol': '34.968014', 'ionization_energy': '2.0966567993164062', 'electron_affinity': '1.030558705329895', 'bde': '98.418686', 'bde_diff': '0.0'}"
+C=C1NN1[C]=O,78.0684717808451,"{'max_spin': '0.6496392', 'spin_buried_vol': '30.286747', 'ionization_energy': '0.43246105313301086', 'electron_affinity': '-0.1808180809020996', 'bde': '94.13461', 'bde_diff': '-17.62497'}"
+C#CON=C=NN(C)[CH]C1=NN1,76.8612120896578,"{'max_spin': '0.38467813', 'spin_buried_vol': '27.805048', 'ionization_energy': '0.08359286934137344', 'electron_affinity': '-0.8429701924324036', 'bde': '79.69112', 'bde_diff': '-7.679474'}"
+[CH]=NCC(OO)(ONN)N(O)N=C(O)N(C#CO)OO,59.28538274765015,"{'max_spin': '0.55127835', 'spin_buried_vol': '36.8493', 'ionization_energy': '-0.3897736966609955', 'electron_affinity': '-0.817909300327301', 'bde': '96.33994', 'bde_diff': '-30.57972'}"
+N=C=C1C#C[N]C=C=N1,113.89717496292931,"{'max_spin': '0.57145625', 'spin_buried_vol': '36.00079', 'ionization_energy': '1.4006946086883545', 'electron_affinity': '0.25628748536109924', 'bde': '73.32078', 'bde_diff': '-12.999359'}"
+N#CN(O)O[N]N,105.66209271124433,"{'max_spin': '0.6791093', 'spin_buried_vol': '34.020172', 'ionization_energy': '0.48095330595970154', 'electron_affinity': '-0.8831319212913513', 'bde': '77.96317', 'bde_diff': '-0.0763855'}"
+N#CN([O])ONNO,99.73917138576509,"{'max_spin': '0.47804624', 'spin_buried_vol': '30.21785', 'ionization_energy': '1.942280650138855', 'electron_affinity': '0.3896818161010742', 'bde': '78.420364', 'bde_diff': '-8.830055'}"
+ONNC1=C=CCC[N]1,139.7132973074913,"{'max_spin': '0.4828805', 'spin_buried_vol': '51.02464', 'ionization_energy': '0.725921094417572', 'electron_affinity': '-0.4968949556350708', 'bde': '85.65312', 'bde_diff': '-14.110985'}"
+CN=C=C[N]O,92.4930527295385,"{'max_spin': '0.5333019', 'spin_buried_vol': '27.593767', 'ionization_energy': '0.2758101522922516', 'electron_affinity': '-0.7621240615844727', 'bde': '73.75845', 'bde_diff': '-4.7274246'}"
+[CH]1CCC23N=C2C3CON1,52.914076805114746,"{'max_spin': '0.6877942', 'spin_buried_vol': '37.303787', 'ionization_energy': '-0.9933269619941711', 'electron_affinity': '-1.6039220094680786', 'bde': '94.54189', 'bde_diff': '-6.5078506'}"
+NC#CON([O])O,128.3511700630188,"{'max_spin': '0.48448682', 'spin_buried_vol': '30.774683', 'ionization_energy': '0.5868077278137207', 'electron_affinity': '-0.04679166525602341', 'bde': '76.28', 'bde_diff': '0.0'}"
+CC([NH])=C1N(O)N1ONN=NN=C=O,131.56312649803502,"{'max_spin': '0.4420713', 'spin_buried_vol': '51.287212', 'ionization_energy': '0.9457020163536072', 'electron_affinity': '0.04016021639108658', 'bde': '86.71603', 'bde_diff': '-6.124649'}"
+C#CN(C=C(N=N)[C](N)OO)C(=C)O,75.16381871700287,"{'max_spin': '0.5150321', 'spin_buried_vol': '50.915424', 'ionization_energy': '-0.3829594552516937', 'electron_affinity': '-1.089751124382019', 'bde': '84.107185', 'bde_diff': '-16.040138'}"
+[CH]=C1C(=C)C2=C3C(=C)C13N2,128.04628682136536,"{'max_spin': '0.64836824', 'spin_buried_vol': '35.4647', 'ionization_energy': '0.9647171497344971', 'electron_affinity': '-0.29243460297584534', 'bde': '110.51823', 'bde_diff': '-39.12358'}"
+[CH2]N=C=C1OC=C1C(=C=O)C(NC)N(N=O)C(O)=C=O,46.419875383377075,"{'max_spin': '0.53685224', 'spin_buried_vol': '23.262487', 'ionization_energy': '0.1132766380906105', 'electron_affinity': '-0.6799412369728088', 'bde': '91.56556', 'bde_diff': '-16.27806'}"
+C#CC#CN(C#C)C(=O)O[CH]C(=C)C,95.13254349572317,"{'max_spin': '0.36551106', 'spin_buried_vol': '31.064814', 'ionization_energy': '0.5916256904602051', 'electron_affinity': '-1.1314626932144165', 'bde': '84.65583', 'bde_diff': '0.0'}"
+C#CN=CC(=C=NN=O)OC(=N)[C](C)C,143.21136521441593,"{'max_spin': '0.46274802', 'spin_buried_vol': '46.000423', 'ionization_energy': '1.12674880027771', 'electron_affinity': '-0.35180559754371643', 'bde': '88.00326', 'bde_diff': '9.462837'}"
+C#COC(=NC#N)N(C)[O],106.67250192165375,"{'max_spin': '0.51223356', 'spin_buried_vol': '32.28418', 'ionization_energy': '1.9012882709503174', 'electron_affinity': '0.038080714643001556', 'bde': '74.43637', 'bde_diff': '20.050545'}"
+[O]NC#CCO,106.25494885444641,"{'max_spin': '0.3846668', 'spin_buried_vol': '25.488289', 'ionization_energy': '1.7508896589279175', 'electron_affinity': '-0.19520950317382812', 'bde': '71.27077', 'bde_diff': '2.5948868'}"
+[CH2]N=C=C=c1[nH]c2nnc3n(oc(=C=NC)c(=O)n2)c1=3,97.67613074609211,"{'max_spin': '0.24922845', 'spin_buried_vol': '23.33602', 'ionization_energy': '0.49348098039627075', 'electron_affinity': '-0.20082268118858337', 'bde': '86.09832', 'bde_diff': '-3.8870544'}"
+CC=C1[C](C#CN=O)C1C#N,126.13436856865883,"{'max_spin': '0.18422417', 'spin_buried_vol': '35.345577', 'ionization_energy': '1.6573837995529175', 'electron_affinity': '0.5254374146461487', 'bde': '71.6656', 'bde_diff': '15.826607'}"
+[CH]=CC(O)=NC,105.49552202224731,"{'max_spin': '0.8126449', 'spin_buried_vol': '27.597342', 'ionization_energy': '1.0846272706985474', 'electron_affinity': '-0.442422091960907', 'bde': '110.360054', 'bde_diff': '-24.450058'}"
+CC=CC#CN1N=CN=C2[N]OC1(C#N)N2NC#N,103.6939982686724,"{'max_spin': '0.2925686', 'spin_buried_vol': '38.535122', 'ionization_energy': '1.4713342189788818', 'electron_affinity': '0.27198514342308044', 'bde': '83.49588', 'bde_diff': '-1.3676834'}"
+C#CC1=NN(C#N)N(NNC)C#CC=NCO[C](N)O1,62.20937263965607,"{'max_spin': '0.55388826', 'spin_buried_vol': '39.903786', 'ionization_energy': '-1.0856729745864868', 'electron_affinity': '-1.0512340068817139', 'bde': '93.987755', 'bde_diff': '-17.001198'}"
+CNC#CN[O],143.94859473194396,"{'max_spin': '0.43465665', 'spin_buried_vol': '25.299183', 'ionization_energy': '0.8035101294517517', 'electron_affinity': '-0.4730990529060364', 'bde': '71.08019', 'bde_diff': '-2.623558'}"
+[CH2]N1OC#CNC1C,54.29345202445984,"{'max_spin': '0.6377121', 'spin_buried_vol': '36.179058', 'ionization_energy': '-0.755687415599823', 'electron_affinity': '-1.3699103593826294', 'bde': '94.95706', 'bde_diff': '-10.149124'}"
+CNC(O)=COON[NH],69.46366178989412,"{'max_spin': '0.729624', 'spin_buried_vol': '23.663109', 'ionization_energy': '0.3068062961101532', 'electron_affinity': '-1.048169732093811', 'bde': '81.39153', 'bde_diff': '-15.483772'}"
+C=C(C#N)N(C#N)NN=[N],80.33364105224611,"{'max_spin': '0.720767', 'spin_buried_vol': '21.074675', 'ionization_energy': '0.7533115148544312', 'electron_affinity': '-1.1613434553146362', 'bde': '77.920715', 'bde_diff': '11.644241'}"
+N#CN([O])C1=NN1,77.63025461775916,"{'max_spin': '0.3151638', 'spin_buried_vol': '29.110748', 'ionization_energy': '2.1723344326019287', 'electron_affinity': '0.48117557168006897', 'bde': '83.111885', 'bde_diff': '-9.614204'}"
+[O]C(=C=O)C=CO,138.80837932654794,"{'max_spin': '0.40558586', 'spin_buried_vol': '23.334879', 'ionization_energy': '0.74306720495224', 'electron_affinity': '-0.4027197062969208', 'bde': '79.912025', 'bde_diff': '1.5492935'}"
+C=C[N]C#CN=N,123.0329160775457,"{'max_spin': '0.30365682', 'spin_buried_vol': '24.537407', 'ionization_energy': '1.6229231357574463', 'electron_affinity': '0.18900206685066223', 'bde': '73.61478', 'bde_diff': '-8.351776'}"
+OC1=N[C]2C=NC3=NC1=C23,123.42156617982046,"{'max_spin': '0.37514699', 'spin_buried_vol': '43.342983', 'ionization_energy': '1.7541104555130005', 'electron_affinity': '0.6446491479873657', 'bde': '63.228783', 'bde_diff': '25.059555'}"
+CC1OC2=NCN3C=NC4=C2C1(N(O)[N]C=NO)C4=N3,130.26120772532056,"{'max_spin': '0.2525496', 'spin_buried_vol': '47.183792', 'ionization_energy': '0.7647227644920349', 'electron_affinity': '0.1723397672176361', 'bde': '81.93565', 'bde_diff': '-13.490982'}"
+Cc1on(C#N)c(=O)n2n3[nH]nc3[nH]nc-2c(=O)c1[NH],99.10465949773788,"{'max_spin': '0.28898916', 'spin_buried_vol': '35.359043', 'ionization_energy': '1.3819931745529175', 'electron_affinity': '0.2760862410068512', 'bde': '91.11976', 'bde_diff': '-2.2247162'}"
+C=CN(C#N)NN1N2CC3(OON[C]2N)N(C)C13C=O,69.61003041267395,"{'max_spin': '0.6280397', 'spin_buried_vol': '51.012016', 'ionization_energy': '-1.3904770612716675', 'electron_affinity': '-1.0950628519058228', 'bde': '93.48991', 'bde_diff': '-13.908455'}"
+C[N]OC=N,40.312830328941345,"{'max_spin': '0.81731254', 'spin_buried_vol': '31.178457', 'ionization_energy': '1.469564437866211', 'electron_affinity': '-1.0752564668655396', 'bde': '83.374565', 'bde_diff': '11.653053'}"
+[O]C(NO)=C1C#C1,164.67983873401369,"{'max_spin': '0.33790138', 'spin_buried_vol': '37.047955', 'ionization_energy': '0.8158503770828247', 'electron_affinity': '-0.2497345209121704', 'bde': '66.225716', 'bde_diff': '3.6146164'}"
+[O]CC(N=O)=NN(C#CC1=NO1)ONOO,77.08105301856995,"{'max_spin': '0.5154437', 'spin_buried_vol': '27.853237', 'ionization_energy': '2.108457088470459', 'electron_affinity': '0.7435659766197205', 'bde': '112.927925', 'bde_diff': '-36.75508'}"
+C[N]OC,83.98286482266019,"{'max_spin': '0.7856097', 'spin_buried_vol': '30.864727', 'ionization_energy': '1.0973378419876099', 'electron_affinity': '-1.5188583135604858', 'bde': '78.29357', 'bde_diff': '16.26033'}"
+[O]NC1=NO1,99.58195680379868,"{'max_spin': '0.4704688', 'spin_buried_vol': '23.105396', 'ionization_energy': '2.0462582111358643', 'electron_affinity': '-0.03459407389163971', 'bde': '75.89439', 'bde_diff': '1.4757919'}"
+N#CC1=C=C1[N]O,94.71117532253265,"{'max_spin': '0.7466527', 'spin_buried_vol': '31.812578', 'ionization_energy': '1.3972764015197754', 'electron_affinity': '0.29755911231040955', 'bde': '76.38235', 'bde_diff': '-1.6493378'}"
+N#CC(=N)C(=C[O])ON=N,118.46742022037509,"{'max_spin': '0.3897435', 'spin_buried_vol': '49.336594', 'ionization_energy': '1.8279790878295898', 'electron_affinity': '0.6029419302940369', 'bde': '79.701866', 'bde_diff': '-6.348091'}"
+N=NN([O])C#CN,124.45706948212215,"{'max_spin': '0.5529694', 'spin_buried_vol': '29.946323', 'ionization_energy': '1.1113755702972412', 'electron_affinity': '0.1305364966392517', 'bde': '78.06022', 'bde_diff': '-3.313774'}"
+N#CC(=C=C1OC1=C=O)[N]NN,119.49521756172183,"{'max_spin': '0.3794626', 'spin_buried_vol': '29.576183', 'ionization_energy': '0.7652524709701538', 'electron_affinity': '-0.11793940514326096', 'bde': '80.96209', 'bde_diff': '-9.629051'}"
+Cc1c2n3c(=O)n1[N]OCN(CO2)O3,142.145811855793,"{'max_spin': '0.4714721', 'spin_buried_vol': '40.719418', 'ionization_energy': '0.6709969639778137', 'electron_affinity': '-0.6418341994285583', 'bde': '73.72342', 'bde_diff': '10.229851'}"
+[O]N(C1=C=C(N=O)N=N1)C1(O)OO1,113.22994697093966,"{'max_spin': '0.6069451', 'spin_buried_vol': '45.555447', 'ionization_energy': '2.1629011631011963', 'electron_affinity': '0.951330304145813', 'bde': '77.1942', 'bde_diff': '32.530838'}"
+N#CON([O])N=N,107.75593483448029,"{'max_spin': '0.53556055', 'spin_buried_vol': '34.533962', 'ionization_energy': '1.8588629961013794', 'electron_affinity': '0.5737529397010803', 'bde': '74.46952', 'bde_diff': '3.47361'}"
+[C]#CN(C#CC#Cn1oooooo1)NO,57.14489662647247,"{'max_spin': '0.33168596', 'spin_buried_vol': '23.729195', 'ionization_energy': '1.3352704048156738', 'electron_affinity': '0.7066307663917542', 'bde': '119.68561', 'bde_diff': '-46.799942'}"
+[O]C(=CN=O)NO,92.88146924972534,"{'max_spin': '0.47419477', 'spin_buried_vol': '21.312344', 'ionization_energy': '2.0149734020233154', 'electron_affinity': '0.6659333109855652', 'bde': '62.074364', 'bde_diff': '1.2404671'}"
+NC1=NON=C(ON=C=C2N=C=C2OC(=O)OO[O])O1,74.88748216629028,"{'max_spin': '0.6460779', 'spin_buried_vol': '32.191376', 'ionization_energy': '1.7810148000717163', 'electron_affinity': '0.42483195662498474', 'bde': '84.0975', 'bde_diff': '3.588356'}"
+[C]#CC(C#CN1N=N1)(N=O)C1=C=C=N1,74.8515738589423,"{'max_spin': '0.4836777', 'spin_buried_vol': '27.146181', 'ionization_energy': '1.5939257144927979', 'electron_affinity': '0.506292462348938', 'bde': '132.03113', 'bde_diff': '30.0'}"
+NOOC#C[CH]N=O,91.59080266952515,"{'max_spin': '0.4441707', 'spin_buried_vol': '20.500917', 'ionization_energy': '1.6601516008377075', 'electron_affinity': '0.4326021671295166', 'bde': '61.546246', 'bde_diff': '0.0'}"
+NC1=[C]N1O,86.48035281896591,"{'max_spin': '0.39297011', 'spin_buried_vol': '31.128859', 'ionization_energy': '0.10064778476953506', 'electron_affinity': '-0.27251359820365906', 'bde': '91.31236', 'bde_diff': '-14.028587'}"
+[O]NN1ONN1ON=C=O,150.09196995198727,"{'max_spin': '0.4531863', 'spin_buried_vol': '32.812325', 'ionization_energy': '0.934994637966156', 'electron_affinity': '-0.08776899427175522', 'bde': '72.8045', 'bde_diff': '1.2515564'}"
+C=CC1=C2ONC2[C](N)C1,58.608537912368774,"{'max_spin': '0.7249507', 'spin_buried_vol': '44.85607', 'ionization_energy': '-1.2537946701049805', 'electron_affinity': '-1.9388550519943237', 'bde': '90.1043', 'bde_diff': '-12.373985'}"
+COC12C#CN1N1C2=C(N(N)[O])C(=NN)C1ON,105.73381680250168,"{'max_spin': '0.22754183', 'spin_buried_vol': '42.11091', 'ionization_energy': '-0.07465209811925888', 'electron_affinity': '-0.6199449896812439', 'bde': '69.78425', 'bde_diff': '9.090874'}"
+C#C[CH]C=NN,123.65822855063847,"{'max_spin': '0.32103857', 'spin_buried_vol': '34.300663', 'ionization_energy': '0.4338219463825226', 'electron_affinity': '-0.8039881587028503', 'bde': '75.08816', 'bde_diff': '0.0'}"
+N#CO[N]C=CON,146.42501002550125,"{'max_spin': '0.43661729', 'spin_buried_vol': '36.11551', 'ionization_energy': '0.9936281442642212', 'electron_affinity': '-0.5500232577323914', 'bde': '76.56836', 'bde_diff': '7.4544373'}"
+NC1O[N]C2=NC21,112.51396602392197,"{'max_spin': '0.4152781', 'spin_buried_vol': '30.835577', 'ionization_energy': '1.8772052526474', 'electron_affinity': '0.22576230764389038', 'bde': '71.00129', 'bde_diff': '19.392609'}"
+CC(=N)C1(ON[O])OO1,123.07003957884652,"{'max_spin': '0.48327255', 'spin_buried_vol': '33.604603', 'ionization_energy': '1.4036697149276733', 'electron_affinity': '-0.28579235076904297', 'bde': '73.16524', 'bde_diff': '3.5817719'}"
+N#CN(C=O)N([O])NN,122.17908688953943,"{'max_spin': '0.553967', 'spin_buried_vol': '36.504707', 'ionization_energy': '1.149712324142456', 'electron_affinity': '0.19592726230621338', 'bde': '75.49412', 'bde_diff': '-0.6572113'}"
+N=C1OC1(N=N[O])ON,87.68681114912035,"{'max_spin': '0.3734211', 'spin_buried_vol': '30.953957', 'ionization_energy': '2.0074074268341064', 'electron_affinity': '0.6638085246086121', 'bde': '83.225624', 'bde_diff': '0.4953537'}"
+N#C[N]C1=C=C(C#N)N1C=C=N,80.58331114905221,"{'max_spin': '0.92113864', 'spin_buried_vol': '37.233696', 'ionization_energy': '1.1822055578231812', 'electron_affinity': '0.40575936436653137', 'bde': '69.844315', 'bde_diff': '-1.5199966'}"
+N#CC(C=O)[N]O,47.8507798910141,"{'max_spin': '0.74830896', 'spin_buried_vol': '35.266228', 'ionization_energy': '2.0692670345306396', 'electron_affinity': '-0.7331963181495667', 'bde': '83.672714', 'bde_diff': '-10.742073'}"
+C#CC1=C=C[CH]CC=N1,115.49415627547673,"{'max_spin': '0.54064655', 'spin_buried_vol': '43.08978', 'ionization_energy': '0.6114092469215393', 'electron_affinity': '-0.8201434016227722', 'bde': '87.88514', 'bde_diff': '-5.252083'}"
+C=N[C]=C=O,91.7596497897591,"{'max_spin': '0.58302116', 'spin_buried_vol': '31.081017', 'ionization_energy': '0.538785457611084', 'electron_affinity': '0.10037500411272049', 'bde': '92.71341', 'bde_diff': '5.7146072'}"
+N#CON([O])O,84.87982820613044,"{'max_spin': '0.51946527', 'spin_buried_vol': '30.921062', 'ionization_energy': '1.4226047992706299', 'electron_affinity': '0.4932391941547394', 'bde': '76.589714', 'bde_diff': '0.0'}"
+[CH2]C(=C=NN)OC#CC=C,62.39584404230118,"{'max_spin': '0.45715705', 'spin_buried_vol': '29.31362', 'ionization_energy': '0.1894494593143463', 'electron_affinity': '-0.561225950717926', 'bde': '87.229904', 'bde_diff': '-1.9012909'}"
+C#CC#CC1(C)[C]=C(C=CN)O1,110.00726433311189,"{'max_spin': '0.7089443', 'spin_buried_vol': '43.137318', 'ionization_energy': '0.7494153380393982', 'electron_affinity': '-0.15554484724998474', 'bde': '115.845116', 'bde_diff': '-33.21324'}"
+[NH]C1=C=C(O)OO1,106.93062428065707,"{'max_spin': '0.7593167', 'spin_buried_vol': '40.41688', 'ionization_energy': '1.2748572826385498', 'electron_affinity': '-0.05741193890571594', 'bde': '86.31171', 'bde_diff': '-20.16761'}"
+C=C(C)[N]C(=O)OO,58.77791941165923,"{'max_spin': '0.59224164', 'spin_buried_vol': '30.688', 'ionization_energy': '2.370932102203369', 'electron_affinity': '0.6261507868766785', 'bde': '96.39885', 'bde_diff': '-6.89489'}"
+NC1(O)[N]C2(NOC2=C=O)OO1,115.01590383052826,"{'max_spin': '0.67569953', 'spin_buried_vol': '48.80088', 'ionization_energy': '1.5448038578033447', 'electron_affinity': '0.015637189149856567', 'bde': '98.51519', 'bde_diff': '-17.899422'}"
+N=NC(=N)N1OC2=C=NC[CH]C(O1)C(=O)O2,63.476840019226074,"{'max_spin': '0.5682359', 'spin_buried_vol': '41.888634', 'ionization_energy': '1.4389535188674927', 'electron_affinity': '-0.7814441323280334', 'bde': '98.28927', 'bde_diff': '-27.768822'}"
+N#CC12N=C([N]C34N=C(O3)C1=NN1OON14)C2=O,97.63510119915009,"{'max_spin': '0.4246965', 'spin_buried_vol': '43.869926', 'ionization_energy': '2.563389539718628', 'electron_affinity': '1.0751230716705322', 'bde': '100.3051', 'bde_diff': '30.0'}"
+[N]=C=CN1C=C1N1C=C1,92.78453540802002,"{'max_spin': '0.40224218', 'spin_buried_vol': '37.896645', 'ionization_energy': '0.15742331743240356', 'electron_affinity': '-0.7217302322387695', 'bde': '66.18', 'bde_diff': '24.740097'}"
+[CH]=CC1=NOC1=NC=C=C=NN,109.05428608826227,"{'max_spin': '0.70617163', 'spin_buried_vol': '26.424849', 'ionization_energy': '0.8246392011642456', 'electron_affinity': '-0.2261156439781189', 'bde': '110.742516', 'bde_diff': '-31.193039'}"
+[O]C=C1C2=C1O2,88.88408958911897,"{'max_spin': '0.3395843', 'spin_buried_vol': '34.541454', 'ionization_energy': '1.4370651245117188', 'electron_affinity': '0.6327809691429138', 'bde': '77.64751', 'bde_diff': '28.71698'}"
+C=C(O)[N]N,107.98170978682383,"{'max_spin': '0.36302438', 'spin_buried_vol': '27.449657', 'ionization_energy': '0.477676659822464', 'electron_affinity': '-1.0207856893539429', 'bde': '79.71332', 'bde_diff': '-1.8465424'}"
+NC1OC1(CO)N[O],95.47689800603048,"{'max_spin': '0.4749462', 'spin_buried_vol': '40.57038', 'ionization_energy': '1.2825642824172974', 'electron_affinity': '-0.7038524746894836', 'bde': '72.75343', 'bde_diff': '8.581909'}"
+C=[C]C#CN,50.62818098068237,"{'max_spin': '0.5573008', 'spin_buried_vol': '28.493221', 'ionization_energy': '-0.10601141303777695', 'electron_affinity': '-0.7578811049461365', 'bde': '94.30932', 'bde_diff': '-11.665558'}"
+C=CN(C#COC#N)C(=C)N[O],112.82241678025042,"{'max_spin': '0.39291862', 'spin_buried_vol': '29.254154', 'ionization_energy': '1.6035560369491577', 'electron_affinity': '-0.12171044200658798', 'bde': '78.42098', 'bde_diff': '-0.4281845'}"
+C#COC1=C(O[N]ON)O1,127.17988867419108,"{'max_spin': '0.62980044', 'spin_buried_vol': '34.479996', 'ionization_energy': '0.7756925821304321', 'electron_affinity': '-0.2275201678276062', 'bde': '80.307816', 'bde_diff': '3.123001'}"
+N=NC(=C=O)[N]O,127.41301559550422,"{'max_spin': '0.59821504', 'spin_buried_vol': '33.523804', 'ionization_energy': '1.096939206123352', 'electron_affinity': '-0.4421229660511017', 'bde': '81.5849', 'bde_diff': '-13.852783'}"
+CN=C=C(C#N)C(=O)OC[O],29.186253786087036,"{'max_spin': '0.9030689', 'spin_buried_vol': '24.339699', 'ionization_energy': '1.9186491966247559', 'electron_affinity': '1.166995644569397', 'bde': '102.37664', 'bde_diff': '-10.154762'}"
+[N]=NC(=C=CC#N)N=N,127.53520262241364,"{'max_spin': '0.44302195', 'spin_buried_vol': '24.6863', 'ionization_energy': '0.6671839356422424', 'electron_affinity': '-0.7859125733375549', 'bde': '64.740036', 'bde_diff': '0.0'}"
+N#CON1C2=[C]C1(C=N)N=NC2,70.16385221481323,"{'max_spin': '0.7783067', 'spin_buried_vol': '45.07107', 'ionization_energy': '1.5263162851333618', 'electron_affinity': '0.5122405290603638', 'bde': '114.99143', 'bde_diff': '-39.20955'}"
+N#COC1=NC2=NC2=C(NN[O])O1,129.1829427565847,"{'max_spin': '0.45226014', 'spin_buried_vol': '31.645176', 'ionization_energy': '0.5566880106925964', 'electron_affinity': '-0.3413645327091217', 'bde': '72.28825', 'bde_diff': '-3.9916992'}"
+C#CC(=N[C](C#N)C=O)c1c2ooon1-2,101.14838248491287,"{'max_spin': '0.30560932', 'spin_buried_vol': '41.42885', 'ionization_energy': '1.4512964487075806', 'electron_affinity': '0.6182214021682739', 'bde': '68.76121', 'bde_diff': '22.422043'}"
+C=C=CC(C=N)n1c#cc2c1OC(=C[NH])O2,108.56027409753631,"{'max_spin': '0.23900911', 'spin_buried_vol': '38.950356', 'ionization_energy': '-0.015302982181310654', 'electron_affinity': '-1.1299594640731812', 'bde': '81.52647', 'bde_diff': '-2.6024475'}"
+[N]=C(N=O)OC(=C=O)OCC=O,92.97100722789764,"{'max_spin': '0.78031546', 'spin_buried_vol': '31.98678', 'ionization_energy': '1.4645298719406128', 'electron_affinity': '0.0006781294941902161', 'bde': '103.00167', 'bde_diff': '-16.744225'}"
+CN=C=C=C[O],106.90211570262909,"{'max_spin': '0.44295985', 'spin_buried_vol': '29.050108', 'ionization_energy': '1.9438103437423706', 'electron_affinity': '0.37295567989349365', 'bde': '69.514885', 'bde_diff': '15.937065'}"
+[CH]=C1N=CN=N1,36.971463084220886,"{'max_spin': '0.80190855', 'spin_buried_vol': '27.06689', 'ionization_energy': '2.388770341873169', 'electron_affinity': '0.5231480002403259', 'bde': '115.23766', 'bde_diff': '-0.94662476'}"
+CC([O])=NONN=C1C(=C=O)C12N=N2,83.49458706378937,"{'max_spin': '0.41287178', 'spin_buried_vol': '29.138176', 'ionization_energy': '1.0750609636306763', 'electron_affinity': '0.566402792930603', 'bde': '87.29177', 'bde_diff': '-3.5735855'}"
+C=CN=NC(=O)C([NH])=C1OON=C1OC#N,113.5656436085701,"{'max_spin': '0.24642333', 'spin_buried_vol': '50.88681', 'ionization_energy': '1.8698303699493408', 'electron_affinity': '0.5264123678207397', 'bde': '89.21621', 'bde_diff': '0.0'}"
+COC1(C#COC=N)[N]O1,67.13658369438991,"{'max_spin': '0.74155957', 'spin_buried_vol': '29.064878', 'ionization_energy': '2.2407758235931396', 'electron_affinity': '-0.4453168213367462', 'bde': '81.52246', 'bde_diff': '16.756035'}"
+[CH2]C(=O)OOc1oc2c(c1N)C(=C=NO)C1=C=C2O1,103.39392278024128,"{'max_spin': '0.9124253', 'spin_buried_vol': '36.724083', 'ionization_energy': '0.7782729268074036', 'electron_affinity': '-0.21977737545967102', 'bde': '97.73968', 'bde_diff': '-15.568253'}"
+[N]=CC(=C=O)C#N,63.230114102363586,"{'max_spin': '0.7581963', 'spin_buried_vol': '26.139929', 'ionization_energy': '1.5920352935791016', 'electron_affinity': '-0.359616756439209', 'bde': '91.34317', 'bde_diff': '7.0144653'}"
+C=C=C(C#CC)N=C([N]C=N)N(O)O,73.10923963785172,"{'max_spin': '0.30422184', 'spin_buried_vol': '38.32033', 'ionization_energy': '1.3571912050247192', 'electron_affinity': '0.5891955494880676', 'bde': '100.09614', 'bde_diff': '-28.748337'}"
+C=N[N]NC1(C#N)NN1O,124.70152067286628,"{'max_spin': '0.33533275', 'spin_buried_vol': '41.135616', 'ionization_energy': '0.47213318943977356', 'electron_affinity': '-0.6630523800849915', 'bde': '79.11513', 'bde_diff': '2.3269043'}"
+N#COC#CN[O],101.71899012795517,"{'max_spin': '0.41809493', 'spin_buried_vol': '25.353504', 'ionization_energy': '1.9568264484405518', 'electron_affinity': '0.1088111624121666', 'bde': '72.20606', 'bde_diff': '3.6426468'}"
+[CH]=C=C1NN1O,109.79283389023372,"{'max_spin': '0.69262975', 'spin_buried_vol': '37.338207', 'ionization_energy': '0.7365268468856812', 'electron_affinity': '-0.5505295991897583', 'bde': '90.14557', 'bde_diff': '-12.598785'}"
+[CH]=CNC1=NC=N1,121.1209870662008,"{'max_spin': '0.4879872', 'spin_buried_vol': '24.69986', 'ionization_energy': '1.051719307899475', 'electron_affinity': '-0.42234212160110474', 'bde': '111.61999', 'bde_diff': '-28.379143'}"
+C#CON=C(OO[O])C1(N)C(=N)ON1C#N,50.61840170621872,"{'max_spin': '0.4955527', 'spin_buried_vol': '25.396036', 'ionization_energy': '2.847013235092163', 'electron_affinity': '0.6925819516181946', 'bde': '84.07457', 'bde_diff': '15.560867'}"
+NNC1(ON)NC(=O)C1=C[O],105.09605598449708,"{'max_spin': '0.68376255', 'spin_buried_vol': '54.810974', 'ionization_energy': '2.2513201236724854', 'electron_affinity': '0.7772901058197021', 'bde': '80.807144', 'bde_diff': '-0.27619934'}"
+C=NCCOC(=O)N([O])C#CN=O,76.22421151399611,"{'max_spin': '0.36678392', 'spin_buried_vol': '30.730434', 'ionization_energy': '2.185971736907959', 'electron_affinity': '0.4984128177165985', 'bde': '83.69662', 'bde_diff': '2.107071'}"
+ON=C(N=[C]N1C=N1)C1=NC#C1,87.00673580169678,"{'max_spin': '0.55478716', 'spin_buried_vol': '39.746094', 'ionization_energy': '-0.029009487479925156', 'electron_affinity': '-0.37669041752815247', 'bde': '104.60145', 'bde_diff': '-25.09063'}"
+N#CC=C(N=O)N[N]N,142.01061485494887,"{'max_spin': '0.4426577', 'spin_buried_vol': '36.524548', 'ionization_energy': '0.7029682397842407', 'electron_affinity': '-0.5922231078147888', 'bde': '75.22401', 'bde_diff': '4.708473'}"
+CC(OO)OOC1=C=C2C(=C1C#N)C(=O)CN2[C](N)N,59.22766947746277,"{'max_spin': '0.77755034', 'spin_buried_vol': '48.105186', 'ionization_energy': '-1.3309992551803589', 'electron_affinity': '-0.8777657151222229', 'bde': '89.65485', 'bde_diff': '-11.943626'}"
+C#CC(O)=N[O],75.39987426996231,"{'max_spin': '0.45937297', 'spin_buried_vol': '23.368523', 'ionization_energy': '1.9063118696212769', 'electron_affinity': '0.352477103471756', 'bde': '89.1986', 'bde_diff': '-1.9538422'}"
+CN(C#N)N=[N],85.0446183681488,"{'max_spin': '0.7815639', 'spin_buried_vol': '24.122812', 'ionization_energy': '1.0815601348876953', 'electron_affinity': '-0.9075769782066345', 'bde': '74.34931', 'bde_diff': '20.652802'}"
+C#CNC1[N]O1,53.565392136573806,"{'max_spin': '0.6803419', 'spin_buried_vol': '26.35879', 'ionization_energy': '2.1343741416931152', 'electron_affinity': '-0.7371852993965149', 'bde': '80.34035', 'bde_diff': '3.6094208'}"
+[N]=C=C=NCO,156.20892902782987,"{'max_spin': '0.53222716', 'spin_buried_vol': '33.1726', 'ionization_energy': '1.0845930576324463', 'electron_affinity': '-0.3621980845928192', 'bde': '76.724625', 'bde_diff': '8.455437'}"
+C=C([O])ON,82.08118408918381,"{'max_spin': '0.7464147', 'spin_buried_vol': '27.29929', 'ionization_energy': '2.0283708572387695', 'electron_affinity': '0.15704211592674255', 'bde': '73.5637', 'bde_diff': '14.534294'}"
+N=C[CH]C1C#C1,89.27437748014927,"{'max_spin': '0.34794137', 'spin_buried_vol': '34.49563', 'ionization_energy': '0.08290902525186539', 'electron_affinity': '-1.0073986053466797', 'bde': '85.20007', 'bde_diff': '0.0'}"
+CNN([N]C(=NNO)NON(N)C#N)N(C)C,110.01359144278936,"{'max_spin': '0.5262177', 'spin_buried_vol': '54.875496', 'ionization_energy': '-0.044907327741384506', 'electron_affinity': '-0.45506006479263306', 'bde': '79.56427', 'bde_diff': '-9.330772'}"
+O[CH]C=NNO,107.51150006055832,"{'max_spin': '0.4378051', 'spin_buried_vol': '29.401754', 'ionization_energy': '-0.05180000886321068', 'electron_affinity': '-1.3489803075790405', 'bde': '74.48664', 'bde_diff': '-3.3052597'}"
+CN[N]C(=O)N=C=O,130.98602538236554,"{'max_spin': '0.46950802', 'spin_buried_vol': '34.248425', 'ionization_energy': '0.9737921953201294', 'electron_affinity': '0.0213942751288414', 'bde': '79.91647', 'bde_diff': '2.5187683'}"
+[C]#CN=NC1=NC2(OC)CC2NN(O)C#C1,48.307973861694336,"{'max_spin': '0.4538355', 'spin_buried_vol': '20.999748', 'ionization_energy': '1.5675711631774902', 'electron_affinity': '0.7637004852294922', 'bde': '123.03066', 'bde_diff': '-49.698166'}"
+N#CN(N[N]N=O)OON=C=O,70.40423095226289,"{'max_spin': '0.42938048', 'spin_buried_vol': '26.13801', 'ionization_energy': '1.751151204109192', 'electron_affinity': '0.8983034491539001', 'bde': '79.13727', 'bde_diff': '1.6295929'}"
+C=NONC(=O)N(N[N]OC)OC(=NN)C(=N)O,125.6401777437755,"{'max_spin': '0.7371783', 'spin_buried_vol': '43.43862', 'ionization_energy': '0.5612310767173767', 'electron_affinity': '-0.7455884218215942', 'bde': '71.445145', 'bde_diff': '1.984787'}"
+C[N]OC1OC1=NC=N,77.6831728560584,"{'max_spin': '0.76948255', 'spin_buried_vol': '32.413055', 'ionization_energy': '1.128841757774353', 'electron_affinity': '-0.7698140740394592', 'bde': '79.701294', 'bde_diff': '15.163734'}"
+C#CC#C[O],83.69576954841612,"{'max_spin': '0.46667343', 'spin_buried_vol': '30.25083', 'ionization_energy': '2.6304125785827637', 'electron_affinity': '0.8303462862968445', 'bde': '68.797676', 'bde_diff': '60.16726'}"
+C=C=C1C(N=O)=C2OON=NN(N1N)N2O[C]1N=C1O,87.5293174300875,"{'max_spin': '0.39984778', 'spin_buried_vol': '37.807934', 'ionization_energy': '0.19034188985824585', 'electron_affinity': '-0.432671457529068', 'bde': '98.09795', 'bde_diff': '-18.299545'}"
+O[CH]C=CO,91.47948902845384,"{'max_spin': '0.38992015', 'spin_buried_vol': '30.17275', 'ionization_energy': '-0.608140230178833', 'electron_affinity': '-1.9652155637741089', 'bde': '81.785934', 'bde_diff': '0.0'}"
+C#CON(N=C=C=N)ON(C#CON[O])C(=O)OC=N,140.48981843675887,"{'max_spin': '0.44794774', 'spin_buried_vol': '26.156315', 'ionization_energy': '1.2071783542633057', 'electron_affinity': '-0.018870137631893158', 'bde': '74.41417', 'bde_diff': '2.0492249'}"
+[CH]=C(N)N(O)NN,81.81693788937159,"{'max_spin': '0.8140701', 'spin_buried_vol': '35.703037', 'ionization_energy': '1.1998764276504517', 'electron_affinity': '-0.5033090114593506', 'bde': '112.81274', 'bde_diff': '-42.904488'}"
+CN1[CH]C(N)=COC1=C1OO1,95.9564376473427,"{'max_spin': '0.33176133', 'spin_buried_vol': '39.149414', 'ionization_energy': '-0.335788756608963', 'electron_affinity': '-1.0301289558410645', 'bde': '77.09464', 'bde_diff': '0.0'}"
+N#CN[N]C=N,93.39280405214853,"{'max_spin': '0.3004264', 'spin_buried_vol': '33.309937', 'ionization_energy': '1.8990275859832764', 'electron_affinity': '0.18754222989082336', 'bde': '84.465576', 'bde_diff': '-6.167099'}"
+O=NC1[C]=C1,90.37259089946747,"{'max_spin': '0.29783875', 'spin_buried_vol': '30.264528', 'ionization_energy': '1.9347994327545166', 'electron_affinity': '0.669808566570282', 'bde': '109.266754', 'bde_diff': '-34.765327'}"
+C=CON(CC)c1c(ONNC)oc#con1OO[NH],101.04555766071591,"{'max_spin': '0.5148762', 'spin_buried_vol': '27.200838', 'ionization_energy': '1.426093578338623', 'electron_affinity': '-0.16108015179634094', 'bde': '85.8348', 'bde_diff': '-15.678177'}"
+[O]C=NO,70.88629855428422,"{'max_spin': '0.56812185', 'spin_buried_vol': '25.616034', 'ionization_energy': '2.3400285243988037', 'electron_affinity': '0.7443411946296692', 'bde': '85.15061', 'bde_diff': '3.168869'}"
+C#CN(O)C(=C)[NH],72.03570318222046,"{'max_spin': '0.71354413', 'spin_buried_vol': '32.71291', 'ionization_energy': '1.9430817365646362', 'electron_affinity': '-0.16279205679893494', 'bde': '90.32437', 'bde_diff': '-16.122375'}"
+N#CNC1([NH])C=CN1O,105.1253377199173,"{'max_spin': '0.705666', 'spin_buried_vol': '40.408638', 'ionization_energy': '1.4178189039230347', 'electron_affinity': '-0.0437176451086998', 'bde': '101.8501', 'bde_diff': '-30.743073'}"
+CCN(C)C#CN[NH],71.23728750433241,"{'max_spin': '0.5449158', 'spin_buried_vol': '21.738905', 'ionization_energy': '0.2264743447303772', 'electron_affinity': '-1.3977577686309814', 'bde': '81.699684', 'bde_diff': '-13.337219'}"
+CNC(C)=C(N)[N]N=C(N)O,102.81487822532654,"{'max_spin': '0.4127342', 'spin_buried_vol': '46.51453', 'ionization_energy': '-0.5849670767784119', 'electron_affinity': '-1.486379623413086', 'bde': '67.47458', 'bde_diff': '0.04763794'}"
+NNC1[N]O1,55.80761218070986,"{'max_spin': '0.6740099', 'spin_buried_vol': '26.855415', 'ionization_energy': '2.062811851501465', 'electron_affinity': '-0.8392699360847473', 'bde': '79.95928', 'bde_diff': '0.42583466'}"
+N=C[N]NOCO,125.7712203860283,"{'max_spin': '0.33054128', 'spin_buried_vol': '37.40171', 'ionization_energy': '0.6441080570220947', 'electron_affinity': '-0.07992387562990189', 'bde': '82.02758', 'bde_diff': '-7.415474'}"
+NC([O])=NNO,135.45973615135466,"{'max_spin': '0.30977547', 'spin_buried_vol': '30.659115', 'ionization_energy': '0.7290164232254028', 'electron_affinity': '0.1272989809513092', 'bde': '69.846115', 'bde_diff': '0.33901978'}"
+[CH]=CCC1=C2OOC3=C4C1C234,114.33533267463956,"{'max_spin': '0.6588311', 'spin_buried_vol': '27.281982', 'ionization_energy': '0.7346124649047852', 'electron_affinity': '-0.3353399932384491', 'bde': '109.47823', 'bde_diff': '-33.69821'}"
+CC1NN=C2OC34ON1[C]=C(ON=N)N=C3C2=C=C4N,108.95168559891837,"{'max_spin': '0.7759629', 'spin_buried_vol': '46.685524', 'ionization_energy': '0.7667602300643921', 'electron_affinity': '-0.12650662660598755', 'bde': '103.90046', 'bde_diff': '-31.479042'}"
+ONC1=[C]O1,127.82104885578157,"{'max_spin': '0.4592852', 'spin_buried_vol': '26.569906', 'ionization_energy': '0.6317774057388306', 'electron_affinity': '-0.07385441660881042', 'bde': '76.87589', 'bde_diff': '2.4157257'}"
+N=CN([O])C=N,115.24439333166394,"{'max_spin': '0.575182', 'spin_buried_vol': '30.670818', 'ionization_energy': '1.7755616903305054', 'electron_affinity': '0.12413782626390457', 'bde': '75.2989', 'bde_diff': '23.362022'}"
+NC1=CCC[C]1C=O,179.37985875776837,"{'max_spin': '0.33239722', 'spin_buried_vol': '49.17158', 'ionization_energy': '0.8236743211746216', 'electron_affinity': '-0.41293737292289734', 'bde': '74.18047', 'bde_diff': '8.80571'}"
+[O]C#Cc1cc1=NO,112.52219557762146,"{'max_spin': '0.36292756', 'spin_buried_vol': '30.668573', 'ionization_energy': '1.7585653066635132', 'electron_affinity': '0.4786945879459381', 'bde': '67.6982', 'bde_diff': '19.223534'}"
+C[N]N=NC1C#C1,114.2697991984231,"{'max_spin': '0.387107', 'spin_buried_vol': '32.818558', 'ionization_energy': '0.562097430229187', 'electron_affinity': '-0.49688252806663513', 'bde': '91.17346', 'bde_diff': '-0.22956085'}"
+[CH]=NN(C)N(ON)N1OC1=C=O,50.42686770643507,"{'max_spin': '0.8480701', 'spin_buried_vol': '32.749916', 'ionization_energy': '0.11824793368577957', 'electron_affinity': '-0.5225824117660522', 'bde': '103.95335', 'bde_diff': '-17.474266'}"
+C#CN([O])C(N)=NC=N,116.77340808936529,"{'max_spin': '0.485842', 'spin_buried_vol': '30.46426', 'ionization_energy': '1.5247882604599', 'electron_affinity': '-0.16488641500473022', 'bde': '77.46801', 'bde_diff': '17.827827'}"
+CCC1=C2C(ON)=CC2([NH])C1=N,105.08028704779488,"{'max_spin': '0.6569209', 'spin_buried_vol': '34.519745', 'ionization_energy': '1.104984998703003', 'electron_affinity': '-0.5207842588424683', 'bde': '100.04032', 'bde_diff': '-21.751602'}"
+[CH]1CO1,54.87936007976532,"{'max_spin': '0.87279946', 'spin_buried_vol': '23.519333', 'ionization_energy': '0.3228413760662079', 'electron_affinity': '-0.924203634262085', 'bde': '103.25909', 'bde_diff': '0.0'}"
+[C]#CC#CNO,61.93729439803532,"{'max_spin': '0.41608363', 'spin_buried_vol': '21.443527', 'ionization_energy': '2.1485886573791504', 'electron_affinity': '1.159807801246643', 'bde': '116.44376', 'bde_diff': '-44.67443'}"
+C=CC12N=NC1([O])C2C,86.05828523635864,"{'max_spin': '0.45042968', 'spin_buried_vol': '33.57977', 'ionization_energy': '2.3874287605285645', 'electron_affinity': '0.9286238551139832', 'bde': '93.32792', 'bde_diff': '4.2323227'}"
+[CH]1C=NCOC1,63.221623599529266,"{'max_spin': '0.47348753', 'spin_buried_vol': '36.896', 'ionization_energy': '1.3555554151535034', 'electron_affinity': '-0.6822998523712158', 'bde': '87.68427', 'bde_diff': '-8.7352295'}"
+CC1C=C1[N]O,138.1447173867907,"{'max_spin': '0.44191945', 'spin_buried_vol': '33.884068', 'ionization_energy': '0.7156041860580444', 'electron_affinity': '-0.6040048599243164', 'bde': '67.03543', 'bde_diff': '3.0053558'}"
+C=C(OOO)OC(=C=O)ON1C(N=[N])=C1N(N)NCO,71.24378311634064,"{'max_spin': '0.6279468', 'spin_buried_vol': '27.641123', 'ionization_energy': '-0.018489446491003036', 'electron_affinity': '-0.7518739104270935', 'bde': '66.847275', 'bde_diff': '17.64048'}"
+C#C[C](C)NO,70.06578290462495,"{'max_spin': '0.5346835', 'spin_buried_vol': '41.033234', 'ionization_energy': '-0.5994611382484436', 'electron_affinity': '-0.9980539083480835', 'bde': '81.79554', 'bde_diff': '-9.899643'}"
+C=NN=C1[N]NC1=N,151.54531366484505,"{'max_spin': '0.36853194', 'spin_buried_vol': '31.080526', 'ionization_energy': '1.1870137453079224', 'electron_affinity': '-0.324068158864975', 'bde': '75.98517', 'bde_diff': '1.883728'}"
+CON=C1C#CON(C#CO)O[CH]N=C1,173.53464974250113,"{'max_spin': '0.18619911', 'spin_buried_vol': '38.871693', 'ionization_energy': '0.8782253861427307', 'electron_affinity': '-0.43161195516586304', 'bde': '76.8945', 'bde_diff': '-9.351883'}"
+C=CC(=C)[O],73.23308834007807,"{'max_spin': '0.6850789', 'spin_buried_vol': '31.236382', 'ionization_energy': '1.8883272409439087', 'electron_affinity': '0.20817115902900696', 'bde': '84.221214', 'bde_diff': '25.43306'}"
+C[C]=C=NOC1=NCC#CO1,97.89933551209313,"{'max_spin': '0.44896296', 'spin_buried_vol': '30.773808', 'ionization_energy': '1.2931593656539917', 'electron_affinity': '-0.3971634805202484', 'bde': '88.85636', 'bde_diff': '-9.509338'}"
+C=NC(O)=C=[C]C(N)=O,114.09724362407411,"{'max_spin': '0.33996776', 'spin_buried_vol': '38.128025', 'ionization_energy': '0.5255154967308044', 'electron_affinity': '-0.4334224462509155', 'bde': '85.01127', 'bde_diff': '-3.3545609'}"
+NC#CO[N]N,94.04316484928133,"{'max_spin': '0.6577708', 'spin_buried_vol': '27.570791', 'ionization_energy': '0.16667182743549347', 'electron_affinity': '-1.16901433467865', 'bde': '76.83709', 'bde_diff': '5.092613'}"
+CC1=NN(C#N)ON=NC(N)=C[CH]C(OO)=N1,157.8404320733888,"{'max_spin': '0.28004965', 'spin_buried_vol': '31.787287', 'ionization_energy': '0.8393075466156006', 'electron_affinity': '-0.47614747285842896', 'bde': '71.42846', 'bde_diff': '0.0'}"
+C#CC(OC)=C(C)N(NO[O])C(=C)N,119.83447214535303,"{'max_spin': '0.50162363', 'spin_buried_vol': '24.767467', 'ionization_energy': '1.1286169290542603', 'electron_affinity': '-0.101386658847332', 'bde': '84.733', 'bde_diff': '-6.761856'}"
+CN(C)C#C[N]CO,86.74259815897263,"{'max_spin': '0.43635458', 'spin_buried_vol': '33.681545', 'ionization_energy': '0.1933121681213379', 'electron_affinity': '-0.6089341044425964', 'bde': '76.91992', 'bde_diff': '14.675072'}"
+NCNNC(=O)N(ON[O])C(=O)C#CONO,114.72105606964655,"{'max_spin': '0.48849943', 'spin_buried_vol': '25.183083', 'ionization_energy': '1.4019852876663208', 'electron_affinity': '-0.2843605577945709', 'bde': '73.66917', 'bde_diff': '0.74500275'}"
+C=C=C=c1nc2c([O])c-2oc(=C=O)o1,74.4748835819108,"{'max_spin': '0.33018902', 'spin_buried_vol': '39.449722', 'ionization_energy': '1.5362352132797241', 'electron_affinity': '0.6385788321495056', 'bde': '86.756584', 'bde_diff': '6.7144623'}"
+COC(N)=C(O)N=C(C#CNNN)NOC=[N],35.18424570560455,"{'max_spin': '0.8049094', 'spin_buried_vol': '25.429716', 'ionization_energy': '-0.22960063815116882', 'electron_affinity': '-0.8836888074874878', 'bde': '100.50064', 'bde_diff': '-38.298817'}"
+NOC(N)(N)C#C[O],108.76810128348214,"{'max_spin': '0.670335', 'spin_buried_vol': '44.81849', 'ionization_energy': '2.2288198471069336', 'electron_affinity': '0.6218392252922058', 'bde': '70.79143', 'bde_diff': '12.311935'}"
+C#CC1=C(C)N([O])N2C1C1=C3C14C1(OCON1NO)C324,137.63852964128768,"{'max_spin': '0.34892076', 'spin_buried_vol': '42.593494', 'ionization_energy': '0.9711807370185852', 'electron_affinity': '0.20008331537246704', 'bde': '69.18449', 'bde_diff': '4.622925'}"
+C[C]1OCOC1=O,114.29778683185577,"{'max_spin': '0.5720591', 'spin_buried_vol': '42.90074', 'ionization_energy': '0.6406606435775757', 'electron_affinity': '-0.6932908892631531', 'bde': '84.72937', 'bde_diff': '9.314125'}"
+Cc1[c]c1=N,92.50236842461995,"{'max_spin': '0.3826641', 'spin_buried_vol': '30.19541', 'ionization_energy': '1.2876861095428467', 'electron_affinity': '0.2282792329788208', 'bde': '99.78657', 'bde_diff': '-11.433968'}"
+CC1=NN1[C]1OC1(O)C(C)N,59.123719334602356,"{'max_spin': '0.7353448', 'spin_buried_vol': '45.89096', 'ionization_energy': '-0.22594383358955383', 'electron_affinity': '-0.6339012980461121', 'bde': '99.91856', 'bde_diff': '-12.525391'}"
+N=C(O)C1=[C]O1,92.78167699064528,"{'max_spin': '0.43010294', 'spin_buried_vol': '26.284323', 'ionization_energy': '2.0380451679229736', 'electron_affinity': '0.9705650210380554', 'bde': '78.46067', 'bde_diff': '22.993866'}"
+[CH]=C1ON=NON1N=CO,76.5063750232969,"{'max_spin': '0.732476', 'spin_buried_vol': '35.379402', 'ionization_energy': '1.3789507150650024', 'electron_affinity': '0.2766384184360504', 'bde': '114.92068', 'bde_diff': '-33.937927'}"
+[CH]=NOC#CC(C)ON,58.8057752081326,"{'max_spin': '0.7958857', 'spin_buried_vol': '21.795895', 'ionization_energy': '0.4001722037792206', 'electron_affinity': '-0.07283429056406021', 'bde': '108.608116', 'bde_diff': '-26.282951'}"
+N[N]C=CCO,118.92724275588989,"{'max_spin': '0.3557527', 'spin_buried_vol': '36.714878', 'ionization_energy': '0.15293198823928833', 'electron_affinity': '-1.1758664846420288', 'bde': '73.46148', 'bde_diff': '6.0932236'}"
+[N]=C=CC1N=C2C(C#N)=C2O1,111.63455581665039,"{'max_spin': '0.5305557', 'spin_buried_vol': '38.162342', 'ionization_energy': '1.9546245336532593', 'electron_affinity': '0.48522791266441345', 'bde': '70.146355', 'bde_diff': '-3.710991'}"
+C#CN(N)C(=C=[C]O)C(=C=O)C(=O)C#N,112.31992554664612,"{'max_spin': '0.38195407', 'spin_buried_vol': '56.41763', 'ionization_energy': '0.35732749104499817', 'electron_affinity': '-0.22941571474075317', 'bde': '85.831764', 'bde_diff': '-1.3759766'}"
+[C]#CNC=NCO,63.1186955486025,"{'max_spin': '0.5900957', 'spin_buried_vol': '22.099453', 'ionization_energy': '2.262808084487915', 'electron_affinity': '0.6376990079879761', 'bde': '119.93633', 'bde_diff': '-39.068726'}"
+C#C[N]OO,88.09960237571173,"{'max_spin': '0.4674378', 'spin_buried_vol': '31.062231', 'ionization_energy': '2.08146595954895', 'electron_affinity': '0.18457818031311035', 'bde': '78.99815', 'bde_diff': '8.543495'}"
+CCC(=O)C1=[C]N1O,59.61741780383245,"{'max_spin': '0.48368153', 'spin_buried_vol': '32.349403', 'ionization_energy': '1.3031138181686401', 'electron_affinity': '0.8072516322135925', 'bde': '95.940575', 'bde_diff': '-12.719551'}"
+C=NN=C1[CH]OOC12N=C1N=C1O2,126.30490706009527,"{'max_spin': '0.34362108', 'spin_buried_vol': '37.428185', 'ionization_energy': '1.4826797246932983', 'electron_affinity': '0.11619631201028824', 'bde': '80.778984', 'bde_diff': '0.0'}"
+CN=N[C](O)CN,111.00450110435486,"{'max_spin': '0.44348633', 'spin_buried_vol': '33.178818', 'ionization_energy': '0.02350253239274025', 'electron_affinity': '-1.4541815519332886', 'bde': '70.94347', 'bde_diff': '17.681892'}"
+NC=C[O],106.22588153396333,"{'max_spin': '0.3561104', 'spin_buried_vol': '29.153414', 'ionization_energy': '0.38020840287208557', 'electron_affinity': '-0.6886528134346008', 'bde': '66.60755', 'bde_diff': '13.21328'}"
+C#C[C]1CN1,71.89831093379429,"{'max_spin': '0.61584324', 'spin_buried_vol': '34.07908', 'ionization_energy': '0.16663068532943726', 'electron_affinity': '-0.890408992767334', 'bde': '95.615654', 'bde_diff': '-0.85627747'}"
+C#CC1([CH]N)NC(C)O1,55.113028049468994,"{'max_spin': '0.6947868', 'spin_buried_vol': '39.852367', 'ionization_energy': '-0.8494318723678589', 'electron_affinity': '-1.6649376153945923', 'bde': '91.75315', 'bde_diff': '0.0'}"
+N=NC1=C2N[C]=C2OC1=O,66.09208046538488,"{'max_spin': '0.49524084', 'spin_buried_vol': '32.261097', 'ionization_energy': '1.2364650964736938', 'electron_affinity': '0.6467211842536926', 'bde': '114.05772', 'bde_diff': '-49.516167'}"
+[CH2]C1=C(C)OC(=C=NC)O1,99.48450285196304,"{'max_spin': '0.39405414', 'spin_buried_vol': '44.18721', 'ionization_energy': '0.1279934197664261', 'electron_affinity': '-1.0390000343322754', 'bde': '83.995705', 'bde_diff': '0.0'}"
+NC(=NC1[CH]O1)OCCO,59.200895458459854,"{'max_spin': '0.8414547', 'spin_buried_vol': '27.865007', 'ionization_energy': '0.21804215013980865', 'electron_affinity': '-0.8837716579437256', 'bde': '102.45997', 'bde_diff': '-8.155701'}"
+[NH]N(ON)N1c2c(c2=O)C#CN1C(=NNN)NN=C=N,100.33831007991517,"{'max_spin': '0.4556904', 'spin_buried_vol': '35.60279', 'ionization_energy': '0.5001870393753052', 'electron_affinity': '-0.06678744405508041', 'bde': '86.33716', 'bde_diff': '-13.3428955'}"
+COC(C)C#CN([O])C12NN3N1C(=O)N=NC3(O)O2,118.66269741739546,"{'max_spin': '0.49081427', 'spin_buried_vol': '37.478657', 'ionization_energy': '1.390139102935791', 'electron_affinity': '0.2632356286048889', 'bde': '75.72666', 'bde_diff': '5.154419'}"
+N#CO[N]O,68.3058469295502,"{'max_spin': '0.8259345', 'spin_buried_vol': '26.469152', 'ionization_energy': '1.8711678981781006', 'electron_affinity': '-0.30510300397872925', 'bde': '81.16442', 'bde_diff': '-6.2027893'}"
+[O]NC#CN1C#C1,139.30968425955092,"{'max_spin': '0.31478763', 'spin_buried_vol': '32.067497', 'ionization_energy': '0.5978279709815979', 'electron_affinity': '-0.272295206785202', 'bde': '71.78132', 'bde_diff': '-1.0607834'}"
+C=C1C(C)(O)C12C(=C=NN)N2[C]=O,81.72138440608978,"{'max_spin': '0.5604146', 'spin_buried_vol': '34.742115', 'ionization_energy': '0.19236385822296143', 'electron_affinity': '-0.30588123202323914', 'bde': '93.12403', 'bde_diff': '-7.7620697'}"
+NC1=C=C1N[O],88.17687427997589,"{'max_spin': '0.32952064', 'spin_buried_vol': '29.652906', 'ionization_energy': '-0.3418765664100647', 'electron_affinity': '-1.0511540174484253', 'bde': '71.85304', 'bde_diff': '-4.6366196'}"
+C[CH]C1(OO)C#CO1,120.71212386233466,"{'max_spin': '0.4113638', 'spin_buried_vol': '41.624058', 'ionization_energy': '0.6134583950042725', 'electron_affinity': '-0.8721379637718201', 'bde': '98.25156', 'bde_diff': '-13.350021'}"
+C#CN=[C]N1C#CN=C(NN=C)C1=C,73.30769157409668,"{'max_spin': '0.8584757', 'spin_buried_vol': '41.231476', 'ionization_energy': '-0.00925835594534874', 'electron_affinity': '-0.14528194069862366', 'bde': '103.6524', 'bde_diff': '-8.018074'}"
+NCOC(=CN=NC1=NC(=NC2CO2)O1)NO[CH]OO,52.813724994659424,"{'max_spin': '0.6709497', 'spin_buried_vol': '36.36121', 'ionization_energy': '0.08813218027353287', 'electron_affinity': '-0.6257481575012207', 'bde': '97.403984', 'bde_diff': '-26.660866'}"
+O=C1N=C2C(OO)=CO[N]C3N=C=C1C23,98.78088673523496,"{'max_spin': '0.68527645', 'spin_buried_vol': '41.702606', 'ionization_energy': '1.77606999874115', 'electron_affinity': '0.09890484064817429', 'bde': '82.5163', 'bde_diff': '-4.8345795'}"
+N=c1c(=C=C(N)[O])c1=C=C(N)OO,164.22060866015298,"{'max_spin': '0.54623264', 'spin_buried_vol': '41.70692', 'ionization_energy': '1.0849636793136597', 'electron_affinity': '-0.11673768609762192', 'bde': '72.852974', 'bde_diff': '13.950188'}"
+C#CC12[C]3C#CN1C2=NN=CC1=C3N=C1,121.12796913300241,"{'max_spin': '0.41407245', 'spin_buried_vol': '36.95755', 'ionization_energy': '1.1260472536087036', 'electron_affinity': '0.11892113834619522', 'bde': '98.48885', 'bde_diff': '5.043701'}"
+[CH2]N(OC)OOC(=O)C(N)=NOC(=O)CC(=O)ON=O,39.31202936172485,"{'max_spin': '0.83217216', 'spin_buried_vol': '30.920637', 'ionization_energy': '-0.1592029631137848', 'electron_affinity': '-0.8665893077850342', 'bde': '98.25181', 'bde_diff': '-4.359146'}"
+C#CC12[C](N=C1C1=CN3OCOC13)C2C,116.9058049917221,"{'max_spin': '0.5014824', 'spin_buried_vol': '40.76711', 'ionization_energy': '0.619400143623352', 'electron_affinity': '-0.2752528190612793', 'bde': '106.93357', 'bde_diff': '-11.978035'}"
+[CH]=C=NO,76.678342461586,"{'max_spin': '0.4750926', 'spin_buried_vol': '25.432972', 'ionization_energy': '1.8666657209396362', 'electron_affinity': '-0.12556451559066772', 'bde': '92.33207', 'bde_diff': '-9.014008'}"
+C=COC1=C=NN1[O],129.5449516773224,"{'max_spin': '0.55976045', 'spin_buried_vol': '32.532974', 'ionization_energy': '1.4996302127838135', 'electron_affinity': '0.027695804834365845', 'bde': '69.7351', 'bde_diff': '38.213127'}"
+CC12C=CC#COC[C]1O2,80.4091950569834,"{'max_spin': '0.67650276', 'spin_buried_vol': '45.943428', 'ionization_energy': '0.2738271653652191', 'electron_affinity': '-0.7802212834358215', 'bde': '102.57288', 'bde_diff': '-10.219177'}"
+[N]=NC12C#CC13ON1C(=O)N3C23OC#CON1C3=O,132.05092243637358,"{'max_spin': '0.50509095', 'spin_buried_vol': '46.212547', 'ionization_energy': '0.4868672788143158', 'electron_affinity': '-0.8699521422386169', 'bde': '66.0356', 'bde_diff': '30.0'}"
+O=NOC(=C1NOO1)C1[CH]O1,93.20251820768628,"{'max_spin': '0.842876', 'spin_buried_vol': '33.940777', 'ionization_energy': '0.5648925304412842', 'electron_affinity': '-0.5027188062667847', 'bde': '103.581856', 'bde_diff': '-36.939888'}"
+C#CC(O)[N]C#N,63.651449382305145,"{'max_spin': '0.48177066', 'spin_buried_vol': '37.739983', 'ionization_energy': '3.2562222480773926', 'electron_affinity': '1.1466248035430908', 'bde': '94.58837', 'bde_diff': '-12.317741'}"
+N=C=C1OC2(N=N)C=N[C]12,101.22805867876325,"{'max_spin': '0.70913804', 'spin_buried_vol': '45.206184', 'ionization_energy': '0.5371352434158325', 'electron_affinity': '-0.6748412251472473', 'bde': '96.57366', 'bde_diff': '-30.234306'}"
+[CH]=NC(O)C#N,37.683889269828796,"{'max_spin': '0.7844625', 'spin_buried_vol': '26.907015', 'ionization_energy': '-0.09514643996953964', 'electron_affinity': '-0.6615513563156128', 'bde': '98.01217', 'bde_diff': '-23.828964'}"
+[CH]=CNC,81.343785405159,"{'max_spin': '0.86748403', 'spin_buried_vol': '24.717987', 'ionization_energy': '0.8245108127593994', 'electron_affinity': '-0.6653649210929871', 'bde': '111.543106', 'bde_diff': '-26.496262'}"
+[CH]=C1C=NCCN=C(N(N)O)N(O)C(N)=N1,108.29869897876466,"{'max_spin': '0.76721334', 'spin_buried_vol': '29.315649', 'ionization_energy': '1.0947790145874023', 'electron_affinity': '-0.4433462917804718', 'bde': '112.02195', 'bde_diff': '-40.40645'}"
+C=C=C1N=N[N]OOC1=O,114.77289580447334,"{'max_spin': '0.39329913', 'spin_buried_vol': '37.54028', 'ionization_energy': '2.2512435913085938', 'electron_affinity': '0.6393395066261292', 'bde': '76.67767', 'bde_diff': '9.745018'}"
+[CH]=C(C=C)N1N=C=CONN1N,141.42284560203552,"{'max_spin': '0.45163548', 'spin_buried_vol': '39.00462', 'ionization_energy': '1.0756120681762695', 'electron_affinity': '-0.3264482915401459', 'bde': '110.19261', 'bde_diff': '-36.576134'}"
+ONOO[N]C1=C=N1,136.6065305854593,"{'max_spin': '0.49314085', 'spin_buried_vol': '26.682507', 'ionization_energy': '1.1625643968582153', 'electron_affinity': '0.09695502370595932', 'bde': '73.811165', 'bde_diff': '-0.4624405'}"
+CNC12C=C=C1[N]N(O)C2=C=O,51.24373086861202,"{'max_spin': '0.854044', 'spin_buried_vol': '36.55655', 'ionization_energy': '0.10272038727998734', 'electron_affinity': '-0.5476990938186646', 'bde': '55.04306', 'bde_diff': '14.923462'}"
+CNC(=O)[N]O,74.71571469306946,"{'max_spin': '0.6136774', 'spin_buried_vol': '30.399584', 'ionization_energy': '2.2604362964630127', 'electron_affinity': '0.06621458381414413', 'bde': '87.698784', 'bde_diff': '-16.136559'}"
+CCC(O)OC1(N=[N])OON1O,75.5227036987032,"{'max_spin': '0.700795', 'spin_buried_vol': '32.97846', 'ionization_energy': '0.39766451716423035', 'electron_affinity': '-1.409216046333313', 'bde': '65.05223', 'bde_diff': '8.2883'}"
+C=C=NN=C(C([O])=NNOO)N1C(=O)C1=C=O,85.381660759449,"{'max_spin': '0.25236842', 'spin_buried_vol': '36.40114', 'ionization_energy': '1.2442818880081177', 'electron_affinity': '0.6379895806312561', 'bde': '82.30842', 'bde_diff': '-4.3882523'}"
+CC1=CC(=N)[N]1,109.87318735250406,"{'max_spin': '0.37737438', 'spin_buried_vol': '36.243965', 'ionization_energy': '1.64235258102417', 'electron_affinity': '-0.06680836528539658', 'bde': '81.73881', 'bde_diff': '2.121643'}"
+C=C(O)N(C=[N])OOOC#N,66.85860204696655,"{'max_spin': '0.80566716', 'spin_buried_vol': '32.14196', 'ionization_energy': '1.8409572839736938', 'electron_affinity': '-0.1615205705165863', 'bde': '100.409454', 'bde_diff': '-22.271332'}"
+N=[C]N(O)C(=O)OC#Cn1on(O)on1N(O)C=O,77.76834392547607,"{'max_spin': '0.65609217', 'spin_buried_vol': '35.572952', 'ionization_energy': '0.04031291976571083', 'electron_affinity': '-0.26544877886772156', 'bde': '106.97913', 'bde_diff': '-25.859978'}"
+C[C](O)C#CC#N,152.87685192482812,"{'max_spin': '0.40140548', 'spin_buried_vol': '35.564064', 'ionization_energy': '0.7158375978469849', 'electron_affinity': '-0.5010914206504822', 'bde': '76.578156', 'bde_diff': '25.901802'}"
+C=CC(=[C]C#CO)CNOO,125.82400374753135,"{'max_spin': '0.47009003', 'spin_buried_vol': '43.747', 'ionization_energy': '0.6203598380088806', 'electron_affinity': '-0.5645726323127747', 'bde': '101.211586', 'bde_diff': '-34.31758'}"
+C=C([O])NN,91.76841151714326,"{'max_spin': '0.67523915', 'spin_buried_vol': '30.030777', 'ionization_energy': '1.7667168378829956', 'electron_affinity': '-0.10144778341054916', 'bde': '77.866776', 'bde_diff': '1.8465424'}"
+C=C1CC=CN[N]1,107.08738711902072,"{'max_spin': '0.3888801', 'spin_buried_vol': '30.509716', 'ionization_energy': '0.26575830578804016', 'electron_affinity': '-1.354706048965454', 'bde': '68.07298', 'bde_diff': '-10.142761'}"
+NN=NN(O)[C]=NN=O,59.59156965357917,"{'max_spin': '0.73910445', 'spin_buried_vol': '36.124657', 'ionization_energy': '0.3776377737522125', 'electron_affinity': '0.21939340233802795', 'bde': '108.51316', 'bde_diff': '-36.371384'}"
+N#CN=NC=N[O],81.92251360416412,"{'max_spin': '0.3964402', 'spin_buried_vol': '26.744524', 'ionization_energy': '2.140284776687622', 'electron_affinity': '0.6724094748497009', 'bde': '90.23557', 'bde_diff': '18.128166'}"
+C=C1OOOC#CC2=NN3C(C=N)=N[C](C)C1=C23,182.6932384414332,"{'max_spin': '0.2070158', 'spin_buried_vol': '48.53845', 'ionization_energy': '1.1346145868301392', 'electron_affinity': '-0.021937213838100433', 'bde': '69.7586', 'bde_diff': '21.337906'}"
+NN(O)N=CN=N[O],85.57948632751194,"{'max_spin': '0.4955525', 'spin_buried_vol': '27.03758', 'ionization_energy': '1.118977665901184', 'electron_affinity': '0.526538074016571', 'bde': '80.09638', 'bde_diff': '-7.171585'}"
+NN([O])C1C=C=CO1,151.2676430940628,"{'max_spin': '0.28119987', 'spin_buried_vol': '40.327637', 'ionization_energy': '0.6804563999176025', 'electron_affinity': '-0.623561441898346', 'bde': '75.68806', 'bde_diff': '-1.92836'}"
+[C]1=CC=N1,129.04733854532242,"{'max_spin': '0.47362205', 'spin_buried_vol': '27.728441', 'ionization_energy': '1.0572408437728882', 'electron_affinity': '-0.08165217190980911', 'bde': '111.58326', 'bde_diff': '-13.642929'}"
+C=C(N)C(=NO)N(N=[N])OC(=O)C#CO,95.49577796459198,"{'max_spin': '0.7227221', 'spin_buried_vol': '31.631884', 'ionization_energy': '0.891373336315155', 'electron_affinity': '-0.9412375092506409', 'bde': '75.799484', 'bde_diff': '-3.404747'}"
+C[N]C(=O)N(O)C1(N(NC)OO)C#CO1,93.54455995559692,"{'max_spin': '0.4114797', 'spin_buried_vol': '39.118546', 'ionization_energy': '1.0227282047271729', 'electron_affinity': '0.5230907797813416', 'bde': '105.40141', 'bde_diff': '-34.9197'}"
+O=NCN[N]N=c1cn1,68.7658624074289,"{'max_spin': '0.7566649', 'spin_buried_vol': '32.490124', 'ionization_energy': '0.12200697511434555', 'electron_affinity': '-0.8619533181190491', 'bde': '79.77933', 'bde_diff': '-15.858192'}"
+CN(N[NH])N(C=N)C1=NO1,111.803594827652,"{'max_spin': '0.51110256', 'spin_buried_vol': '30.207968', 'ionization_energy': '0.5138654708862305', 'electron_affinity': '-0.9983593821525574', 'bde': '78.48929', 'bde_diff': '-7.852745'}"
+COON([N]OO)C(=N)N=NC#N,116.55037999366013,"{'max_spin': '0.67731225', 'spin_buried_vol': '44.870235', 'ionization_energy': '1.5090913772583008', 'electron_affinity': '0.12422222644090652', 'bde': '80.68621', 'bde_diff': '4.24279'}"
+[NH]CNN(ON)ON=C=C=N,42.69319277150291,"{'max_spin': '0.8756503', 'spin_buried_vol': '25.302423', 'ionization_energy': '1.6957930326461792', 'electron_affinity': '-0.5123826861381531', 'bde': '99.37186', 'bde_diff': '-21.290604'}"
+[CH2]C1=C(C(N)=C=N)C1C#CN=N,63.104009526116506,"{'max_spin': '0.47660607', 'spin_buried_vol': '30.245708', 'ionization_energy': '0.27055904269218445', 'electron_affinity': '-0.5542396903038025', 'bde': '84.44761', 'bde_diff': '-25.813332'}"
+N#CN(N=C1C#CN1[O])C1=NOC2=C3OOC1(C#N)N23,141.11414702449525,"{'max_spin': '0.26822576', 'spin_buried_vol': '32.372948', 'ionization_energy': '1.1373018026351929', 'electron_affinity': '0.15495505928993225', 'bde': '71.42324', 'bde_diff': '30.0'}"
+[O]C(=C=C=O)C#CO,107.80404055118562,"{'max_spin': '0.4865958', 'spin_buried_vol': '36.089214', 'ionization_energy': '2.1977479457855225', 'electron_affinity': '0.6550590991973877', 'bde': '77.721436', 'bde_diff': '-8.396782'}"
+O=NN1OC#CN=NC1=C1N[CH]C1=O,128.16979068304812,"{'max_spin': '0.27670768', 'spin_buried_vol': '31.269413', 'ionization_energy': '0.9877542853355408', 'electron_affinity': '0.043901436030864716', 'bde': '82.19959', 'bde_diff': '-8.186714'}"
+N#CON(O[NH])C1=C=NO1,82.45395624637604,"{'max_spin': '0.49912232', 'spin_buried_vol': '32.410072', 'ionization_energy': '1.8233237266540527', 'electron_affinity': '-0.18026190996170044', 'bde': '88.23646', 'bde_diff': '0.0'}"
+C=C=C=C=N[N]C1=NN1O,77.86263068233217,"{'max_spin': '0.4197723', 'spin_buried_vol': '28.17409', 'ionization_energy': '1.1236798763275146', 'electron_affinity': '0.3649788200855255', 'bde': '84.24979', 'bde_diff': '-14.006401'}"
+C=CC(=N)N1C(=[N])c2c1oc(=O)n2C1=C=N1,120.50686080966676,"{'max_spin': '0.35198668', 'spin_buried_vol': '29.192385', 'ionization_energy': '0.7382699847221375', 'electron_affinity': '-0.2282589077949524', 'bde': '98.45968', 'bde_diff': '-0.7846298'}"
+N=C(O)C1N=C1[N]O,107.24844765663147,"{'max_spin': '0.4274329', 'spin_buried_vol': '28.620092', 'ionization_energy': '1.8162314891815186', 'electron_affinity': '0.4418812096118927', 'bde': '74.20117', 'bde_diff': '2.751358'}"
+[CH]=NN(C)C1=C2N=C(N=O)C23N=NOC12N=C23,105.18351244926453,"{'max_spin': '0.5202242', 'spin_buried_vol': '31.194723', 'ionization_energy': '0.665250301361084', 'electron_affinity': '-0.018047235906124115', 'bde': '102.28483', 'bde_diff': '-9.726059'}"
+N=NC12C(=O)N3C4=[C]C(=C1N=C2O4)N3N,95.55078029632568,"{'max_spin': '0.4150262', 'spin_buried_vol': '41.30209', 'ionization_energy': '1.0388816595077515', 'electron_affinity': '0.5727486610412598', 'bde': '118.49584', 'bde_diff': '-54.309563'}"
+CN=C1C23OOCN2C12C(=[N])C32O,112.90407115221024,"{'max_spin': '0.33738622', 'spin_buried_vol': '29.773382', 'ionization_energy': '1.3661389350891113', 'electron_affinity': '0.07854055613279343', 'bde': '89.81572', 'bde_diff': '-1.1872864'}"
+C=C1N2[N]C3=COC4(C(=O)C2(C)C34C)N1ON=C=O,135.39019488436833,"{'max_spin': '0.21871278', 'spin_buried_vol': '41.43707', 'ionization_energy': '0.5485553741455078', 'electron_affinity': '-0.8061803579330444', 'bde': '59.916374', 'bde_diff': '39.509155'}"
+C#CN1ON(N=NC)C23N[C]4N(C(=CO)N42)N(C#N)N13,65.48137736320496,"{'max_spin': '0.66067946', 'spin_buried_vol': '48.51535', 'ionization_energy': '-0.5416866540908813', 'electron_affinity': '-0.6541936993598938', 'bde': '95.55805', 'bde_diff': '-33.387722'}"
+CNNC#CN1COOC(=NC=CO)N1OC(=O)N[O],129.631208726338,"{'max_spin': '0.43902192', 'spin_buried_vol': '23.232166', 'ionization_energy': '0.7518703937530518', 'electron_affinity': '-0.26276513934135437', 'bde': '79.52479', 'bde_diff': '-12.685165'}"
+CN=C1[N]OCC2(C)OC2C(NO)OC1=C(N=O)OC,131.60954357470786,"{'max_spin': '0.30963707', 'spin_buried_vol': '41.581146', 'ionization_energy': '1.5750502347946167', 'electron_affinity': '-0.025220319628715515', 'bde': '81.38001', 'bde_diff': '-8.037552'}"
+C[N]N=C=O,52.54317188262941,"{'max_spin': '0.74508905', 'spin_buried_vol': '28.848013', 'ionization_energy': '1.478334665298462', 'electron_affinity': '-0.6400777697563171', 'bde': '80.41344', 'bde_diff': '15.068535'}"
+C#CNO[NH],32.0133820772171,"{'max_spin': '0.8457083', 'spin_buried_vol': '24.298798', 'ionization_energy': '1.9085965156555176', 'electron_affinity': '-0.7591667175292969', 'bde': '87.89685', 'bde_diff': '-9.383369'}"
+N#CN([O])C=O,54.8301217556,"{'max_spin': '0.5470706', 'spin_buried_vol': '30.48782', 'ionization_energy': '2.8716702461242676', 'electron_affinity': '0.9369798302650452', 'bde': '82.88111', 'bde_diff': '15.382828'}"
+[CH2]C#CN=C,91.88532506568092,"{'max_spin': '0.38279322', 'spin_buried_vol': '22.420938', 'ionization_energy': '0.5009700059890747', 'electron_affinity': '-0.7019513249397278', 'bde': '83.066635', 'bde_diff': '0.0'}"
+O[N]C=NO,104.48757869005205,"{'max_spin': '0.3696452', 'spin_buried_vol': '27.851107', 'ionization_energy': '1.626653790473938', 'electron_affinity': '-0.3431967496871948', 'bde': '77.96834', 'bde_diff': '-7.2227936'}"
+C=C[N]OC#N,85.08106887340548,"{'max_spin': '0.46273142', 'spin_buried_vol': '24.230175', 'ionization_energy': '2.0959432125091553', 'electron_affinity': '-0.12169525772333145', 'bde': '80.936676', 'bde_diff': '27.176613'}"
+COC1[C]=C1,102.01364809274673,"{'max_spin': '0.4579722', 'spin_buried_vol': '28.226637', 'ionization_energy': '1.0573989152908325', 'electron_affinity': '0.14416655898094177', 'bde': '107.87369', 'bde_diff': '-12.046722'}"
+N#CN(C#N)C#C[NH],69.13097286224365,"{'max_spin': '0.3568654', 'spin_buried_vol': '36.974243', 'ionization_energy': '2.3771111965179443', 'electron_affinity': '0.385333389043808', 'bde': '86.725006', 'bde_diff': '0.0'}"
+N#COC(=O)C#C[O],79.23279464244843,"{'max_spin': '0.61587816', 'spin_buried_vol': '35.026703', 'ionization_energy': '3.5841612815856934', 'electron_affinity': '1.7240445613861084', 'bde': '72.39474', 'bde_diff': '30.0'}"
+CC([CH]C=O)=NO,110.77557574851174,"{'max_spin': '0.34691185', 'spin_buried_vol': '40.355648', 'ionization_energy': '1.6993988752365112', 'electron_affinity': '0.2021162211894989', 'bde': '83.202065', 'bde_diff': '-0.6372986'}"
+CC1(C[N]O)C#C1,94.74393200874329,"{'max_spin': '0.41108155', 'spin_buried_vol': '34.338333', 'ionization_energy': '0.5324257016181946', 'electron_affinity': '-1.2680808305740356', 'bde': '79.79892', 'bde_diff': '-7.828514'}"
+C#CC=C=CNO[NH],33.159629225730896,"{'max_spin': '0.80318433', 'spin_buried_vol': '23.318846', 'ionization_energy': '1.5082257986068726', 'electron_affinity': '-0.8762288093566895', 'bde': '86.614456', 'bde_diff': '-6.979851'}"
+NN(O)C(=O)C1=N[CH]1,61.69410067583833,"{'max_spin': '0.72015023', 'spin_buried_vol': '29.089972', 'ionization_energy': '0.10694173723459244', 'electron_affinity': '-0.9501002430915833', 'bde': '103.16428', 'bde_diff': '-28.42244'}"
+C#CN[N]N,95.95445740222931,"{'max_spin': '0.63525766', 'spin_buried_vol': '27.71734', 'ionization_energy': '-0.11468248814344406', 'electron_affinity': '-1.5221272706985474', 'bde': '72.94237', 'bde_diff': '-1.4077377'}"
+CNOC(O)=N[C](O)NN,66.07814419269562,"{'max_spin': '0.49812073', 'spin_buried_vol': '40.98418', 'ionization_energy': '-1.6507961750030518', 'electron_affinity': '-1.5455089807510376', 'bde': '85.45466', 'bde_diff': '-4.178154'}"
+N=C(O)[N]O,78.13192903995514,"{'max_spin': '0.544934', 'spin_buried_vol': '30.378628', 'ionization_energy': '2.306427478790283', 'electron_affinity': '-0.06092581897974014', 'bde': '83.47133', 'bde_diff': '-10.683159'}"
+CN=NNC(=C=C=[N])CO,140.4047511305128,"{'max_spin': '0.38096333', 'spin_buried_vol': '20.840616', 'ionization_energy': '1.185404896736145', 'electron_affinity': '-0.2028474509716034', 'bde': '76.787056', 'bde_diff': '-3.5417175'}"
+C=C1O[C]=CNC(=N)N1C,94.05071006502425,"{'max_spin': '0.8086661', 'spin_buried_vol': '34.337055', 'ionization_energy': '0.559019148349762', 'electron_affinity': '-0.4332325756549835', 'bde': '112.68873', 'bde_diff': '-25.718811'}"
+C=N[N]C#N,54.69995820522308,"{'max_spin': '0.30522424', 'spin_buried_vol': '19.96117', 'ionization_energy': '1.4341610670089722', 'electron_affinity': '0.7680973410606384', 'bde': '86.833755', 'bde_diff': '17.362213'}"
+N#CN(C1=C=C1)N(O[O])OC=O,107.38761222362518,"{'max_spin': '0.5074559', 'spin_buried_vol': '32.760406', 'ionization_energy': '0.7806077003479004', 'electron_affinity': '-0.007879398763179779', 'bde': '85.89072', 'bde_diff': '14.474236'}"
+CC(=C=O)C#CC1([NH])OC1=O,76.12107758011138,"{'max_spin': '0.71609235', 'spin_buried_vol': '30.52907', 'ionization_energy': '1.7087870836257935', 'electron_affinity': '0.2569648325443268', 'bde': '101.88407', 'bde_diff': '-11.287254'}"
+O=C1OOCCN1ON[N]O,90.4939124584198,"{'max_spin': '0.7534672', 'spin_buried_vol': '28.167273', 'ionization_energy': '0.2798416316509247', 'electron_affinity': '-0.8685033321380615', 'bde': '71.95618', 'bde_diff': '-2.806984'}"
+[N]=NC(=N)N=O,87.6469895839691,"{'max_spin': '0.6272539', 'spin_buried_vol': '23.582254', 'ionization_energy': '1.1260106563568115', 'electron_affinity': '-0.943210780620575', 'bde': '65.12676', 'bde_diff': '37.036186'}"
+C=C([O])C=O,50.25034872974667,"{'max_spin': '0.6567757', 'spin_buried_vol': '29.356703', 'ionization_energy': '2.2804043292999268', 'electron_affinity': '0.4985736906528473', 'bde': '93.89919', 'bde_diff': '-1.5771332'}"
+CNC#C[N]N=O,104.30749279260637,"{'max_spin': '0.4020042', 'spin_buried_vol': '25.080978', 'ionization_energy': '1.058672547340393', 'electron_affinity': '0.5286957621574402', 'bde': '76.84621', 'bde_diff': '3.6304932'}"
+CN=NNC(=C=O)[N]O,99.55580094030927,"{'max_spin': '0.44860795', 'spin_buried_vol': '32.92988', 'ionization_energy': '0.49493998289108276', 'electron_affinity': '-0.8139185309410095', 'bde': '82.77374', 'bde_diff': '-12.316551'}"
+CC(C#CN(OC=O)C1=C=N1)=N[N]O,83.76060202292035,"{'max_spin': '0.3723846', 'spin_buried_vol': '30.846', 'ionization_energy': '0.31873443722724915', 'electron_affinity': '-0.6543874144554138', 'bde': '80.156364', 'bde_diff': '-9.611023'}"
+CC1N([O])OC2=NC21CN(C)O,161.0498409611838,"{'max_spin': '0.41487885', 'spin_buried_vol': '43.409004', 'ionization_energy': '1.1917420625686646', 'electron_affinity': '-0.3278284966945648', 'bde': '71.82969', 'bde_diff': '-0.8813629'}"
+O=C=N[C]=c1c2on(c3oc1=3)ON=2,105.50181089128766,"{'max_spin': '0.5853121', 'spin_buried_vol': '39.6538', 'ionization_energy': '0.5710604190826416', 'electron_affinity': '-0.032881252467632294', 'bde': '108.93591', 'bde_diff': '30.0'}"
+N#CC([O])C(=N)N(N)N,45.166847314153394,"{'max_spin': '0.81444615', 'spin_buried_vol': '35.536816', 'ionization_energy': '1.9652255773544312', 'electron_affinity': '1.078603744506836', 'bde': '106.57144', 'bde_diff': '-29.192505'}"
+N[C]=C=NNO,71.32585799694061,"{'max_spin': '0.53433913', 'spin_buried_vol': '28.012691', 'ionization_energy': '0.009563509374856949', 'electron_affinity': '-0.42971885204315186', 'bde': '84.56621', 'bde_diff': '-12.082787'}"
+C#CN(OC#CC#CN=C(N)N)N(N)O[NH],92.16289949417114,"{'max_spin': '0.6876571', 'spin_buried_vol': '26.545755', 'ionization_energy': '0.6945207118988037', 'electron_affinity': '-0.7915137410163879', 'bde': '86.26018', 'bde_diff': '0.0'}"
+N=C[N]N,132.7716529624803,"{'max_spin': '0.35495415', 'spin_buried_vol': '27.765402', 'ionization_energy': '0.8497309684753418', 'electron_affinity': '-0.5766203999519348', 'bde': '78.40979', 'bde_diff': '3.3179016'}"
+N=CC(N)C#CN1C#CC2(N)C[C]1N2,78.61724561452866,"{'max_spin': '0.35610273', 'spin_buried_vol': '46.422382', 'ionization_energy': '-0.6558985114097595', 'electron_affinity': '-1.1734027862548828', 'bde': '98.44944', 'bde_diff': '-30.223251'}"
+NC(=O)N([O])C1=CO1,129.56259844984328,"{'max_spin': '0.5206668', 'spin_buried_vol': '27.89061', 'ionization_energy': '1.1572681665420532', 'electron_affinity': '-0.0519629567861557', 'bde': '80.49949', 'bde_diff': '-4.0796967'}"
+[O]C1=NC1,63.6053077833993,"{'max_spin': '0.64139223', 'spin_buried_vol': '25.772692', 'ionization_energy': '2.7887604236602783', 'electron_affinity': '1.1578478813171387', 'bde': '84.163124', 'bde_diff': '16.931625'}"
+C#CN1[C]=NNN(C=O)N(N=C=O)OC1=N,97.36605696167265,"{'max_spin': '0.6739204', 'spin_buried_vol': '38.659275', 'ionization_energy': '0.9306953549385071', 'electron_affinity': '0.15424051880836487', 'bde': '110.60566', 'bde_diff': '-33.921524'}"
+N[CH]C(=O)ONO,96.94452026060651,"{'max_spin': '0.38752598', 'spin_buried_vol': '33.248653', 'ionization_energy': '0.2491392195224762', 'electron_affinity': '-0.7985237240791321', 'bde': '79.20922', 'bde_diff': '-5.3915634'}"
+[N]=CN(O)C#N,58.51300311088562,"{'max_spin': '0.83413756', 'spin_buried_vol': '25.219881', 'ionization_energy': '2.1012284755706787', 'electron_affinity': '0.015303246676921844', 'bde': '97.24938', 'bde_diff': '-15.041321'}"
+C=CN1CC(C(=C)[NH])OO1,78.31506066662925,"{'max_spin': '0.5461535', 'spin_buried_vol': '32.125908', 'ionization_energy': '2.0249879360198975', 'electron_affinity': '-0.39736294746398926', 'bde': '89.99851', 'bde_diff': '-4.8939056'}"
+CC(N)=C=N[O],120.76440821375166,"{'max_spin': '0.49152848', 'spin_buried_vol': '19.409481', 'ionization_energy': '0.9220642447471619', 'electron_affinity': '-0.1521081030368805', 'bde': '81.87085', 'bde_diff': '5.7018814'}"
+NC1=CC1ON[O],87.43933700557265,"{'max_spin': '0.48155504', 'spin_buried_vol': '30.034618', 'ionization_energy': '-0.026924189180135727', 'electron_affinity': '-0.9707605838775635', 'bde': '73.043724', 'bde_diff': '2.0721664'}"
+C=C1N=NC(C#COOC(O)=C=[N])(N=O)O1,154.8743491598538,"{'max_spin': '0.36986184', 'spin_buried_vol': '36.744946', 'ionization_energy': '1.1521193981170654', 'electron_affinity': '-0.40293994545936584', 'bde': '62.291504', 'bde_diff': '2.8964844'}"
+C#CC#CC(=C=O)[C](O)NO,76.97065436840059,"{'max_spin': '0.358759', 'spin_buried_vol': '44.31315', 'ionization_energy': '-0.7373977899551392', 'electron_affinity': '-1.010509967803955', 'bde': '83.174545', 'bde_diff': '-9.931976'}"
+[NH]N=Nn1ooc2oc1=2,103.54843897053173,"{'max_spin': '0.61634314', 'spin_buried_vol': '35.13517', 'ionization_energy': '0.9819014668464661', 'electron_affinity': '0.09454207867383957', 'bde': '90.62756', 'bde_diff': '0.0'}"
+C=NN=C(ONC)ON1ON=NOC1=C([O])ON=C=O,91.5041868686676,"{'max_spin': '0.42692554', 'spin_buried_vol': '51.86446', 'ionization_energy': '1.3342846632003784', 'electron_affinity': '0.48012688755989075', 'bde': '59.596268', 'bde_diff': '25.633545'}"
+[N]=NC1(N(O)ON=N)N(C#N)ON1N1N(O)ON1C#N,118.4510814973286,"{'max_spin': '0.68632954', 'spin_buried_vol': '36.08273', 'ionization_energy': '0.5794156789779663', 'electron_affinity': '-1.044274926185608', 'bde': '66.15373', 'bde_diff': '8.124886'}"
+[O]N=NN1OOC2=NC1=NOO2,75.20100939273836,"{'max_spin': '0.41832322', 'spin_buried_vol': '19.728783', 'ionization_energy': '1.9170782566070557', 'electron_affinity': '0.7969003915786743', 'bde': '82.9631', 'bde_diff': '30.0'}"
+[N]=NC1=NC2=C1OC1=NC12,103.07256539378847,"{'max_spin': '0.46664917', 'spin_buried_vol': '22.93159', 'ionization_energy': '0.4455539882183075', 'electron_affinity': '-0.9380362033843994', 'bde': '62.48185', 'bde_diff': '17.43058'}"
+[NH]N1OC12OC#CO2,88.05561429262161,"{'max_spin': '0.38135514', 'spin_buried_vol': '32.12337', 'ionization_energy': '1.848992109298706', 'electron_affinity': '-0.27875426411628723', 'bde': '88.671295', 'bde_diff': '0.0'}"
+N=N[C](N)C#CC(=N)C1=C=NOOC=NO1,172.64938473701477,"{'max_spin': '0.32509553', 'spin_buried_vol': '43.093662', 'ionization_energy': '0.7941686511039734', 'electron_affinity': '-0.3479233682155609', 'bde': '62.216133', 'bde_diff': '1.9101181'}"
+[NH]C1=NC(=O)OCC1,71.50915942021778,"{'max_spin': '0.43469664', 'spin_buried_vol': '28.475103', 'ionization_energy': '2.9550304412841797', 'electron_affinity': '1.2762067317962646', 'bde': '106.282234', 'bde_diff': '-13.2230835'}"
+N#CN([O])NC1=CO1,133.63252701503893,"{'max_spin': '0.44580388', 'spin_buried_vol': '30.016546', 'ionization_energy': '0.9049463868141174', 'electron_affinity': '-0.1306314915418625', 'bde': '80.774864', 'bde_diff': '-4.0821075'}"
+C=C1N=[C]c2c(OC34OC#CC3=NO4)cnn2CN1N,137.45148980617523,"{'max_spin': '0.26942268', 'spin_buried_vol': '36.331104', 'ionization_energy': '0.9235392808914185', 'electron_affinity': '-0.4804791510105133', 'bde': '103.90751', 'bde_diff': '-24.494614'}"
+N[N]C1=CC#C1,120.8074924413647,"{'max_spin': '0.29076', 'spin_buried_vol': '35.515457', 'ionization_energy': '0.10807941108942032', 'electron_affinity': '-1.0070009231567383', 'bde': '71.16497', 'bde_diff': '9.564911'}"
+O[CH]C1=C2C3=NOC24C#CC#CC42OC(=C2O3)O1,159.7966255247593,"{'max_spin': '0.19415157', 'spin_buried_vol': '44.666958', 'ionization_energy': '0.794246256351471', 'electron_affinity': '0.03158491104841232', 'bde': '76.71007', 'bde_diff': '0.0'}"
+NC1(N)C(=C[O])C1(O)NO,125.78005605936052,"{'max_spin': '0.6712881', 'spin_buried_vol': '56.256718', 'ionization_energy': '0.4859519898891449', 'electron_affinity': '-0.17591845989227295', 'bde': '78.77523', 'bde_diff': '-7.206131'}"
+O=C1C#CC12c1cn(o1)N(OO)N2C1=C2O[C]21,85.87548696994781,"{'max_spin': '0.4187805', 'spin_buried_vol': '31.814512', 'ionization_energy': '-0.03513496741652489', 'electron_affinity': '-0.24274930357933044', 'bde': '98.207466', 'bde_diff': '-10.694153'}"
+[CH]=NC=C=C(NC)C(=C=C)N(O)N(C#N)OOOON,36.923999428749084,"{'max_spin': '0.7376601', 'spin_buried_vol': '23.807005', 'ionization_energy': '-0.2545293867588043', 'electron_affinity': '-0.7458468079566956', 'bde': '98.171425', 'bde_diff': '-26.260986'}"
+N#COC#CN([O])C#N,54.63135746547153,"{'max_spin': '0.49037558', 'spin_buried_vol': '26.836935', 'ionization_energy': '2.573261022567749', 'electron_affinity': '0.7781842350959778', 'bde': '83.92541', 'bde_diff': '30.0'}"
+CON[O],131.90597546100616,"{'max_spin': '0.49287695', 'spin_buried_vol': '27.00597', 'ionization_energy': '0.8610179424285889', 'electron_affinity': '-0.5742573738098145', 'bde': '72.88153', 'bde_diff': '1.8097229'}"
+C[CH]C12OCC(=C1NN)C1=C2C23OON(C#N)N=C2N13,123.98344358376094,"{'max_spin': '0.6482199', 'spin_buried_vol': '47.469055', 'ionization_energy': '0.6065191626548767', 'electron_affinity': '-0.5232155919075012', 'bde': '98.10915', 'bde_diff': '-22.756073'}"
+O[N]C=C1C2(O)C3OC132,146.36462116241455,"{'max_spin': '0.4074397', 'spin_buried_vol': '41.736607', 'ionization_energy': '1.3609408140182495', 'electron_affinity': '-0.16706666350364685', 'bde': '71.567955', 'bde_diff': '-2.5228577'}"
+NOOC([O])=O,48.34506905078888,"{'max_spin': '0.6367435', 'spin_buried_vol': '30.182243', 'ionization_energy': '3.2203619480133057', 'electron_affinity': '2.452902317047119', 'bde': '113.092926', 'bde_diff': '-28.560562'}"
+O=CC#CC1=C2COC3=N[N]N(C=O)C4=C=NN2C43O1,118.33287577331069,"{'max_spin': '0.7450051', 'spin_buried_vol': '40.672043', 'ionization_energy': '0.8605444431304932', 'electron_affinity': '-0.12314995378255844', 'bde': '82.2245', 'bde_diff': '-4.0222015'}"
+CN1C(=O)N1[O],74.80577087402347,"{'max_spin': '0.6795721', 'spin_buried_vol': '25.257679', 'ionization_energy': '2.0298759937286377', 'electron_affinity': '0.6475477814674377', 'bde': '81.05955', 'bde_diff': '17.00872'}"
+C1#CC23N=C2C[CH]C3=C1,124.81127893924715,"{'max_spin': '0.3404681', 'spin_buried_vol': '41.28286', 'ionization_energy': '0.7909935712814331', 'electron_affinity': '-0.7722373008728027', 'bde': '83.18618', 'bde_diff': '0.0'}"
+C[N]C(=CN)N=O,121.94637772015165,"{'max_spin': '0.41295666', 'spin_buried_vol': '38.212402', 'ionization_energy': '0.6256500482559204', 'electron_affinity': '-0.9595525860786438', 'bde': '82.11144', 'bde_diff': '-10.723412'}"
+NNN=NN1N=C1[O],47.466040134429946,"{'max_spin': '0.71039367', 'spin_buried_vol': '27.733667', 'ionization_energy': '1.3849366903305054', 'electron_affinity': '0.6923991441726685', 'bde': '81.932785', 'bde_diff': '-2.1765442'}"
+O[N]C1=NOCO1,111.76889032125473,"{'max_spin': '0.3642409', 'spin_buried_vol': '29.980936', 'ionization_energy': '1.9289995431900024', 'electron_affinity': '-0.09746845066547394', 'bde': '75.74329', 'bde_diff': '-5.4511642'}"
+N#CN([O])O,91.695570903165,"{'max_spin': '0.40259477', 'spin_buried_vol': '25.68345', 'ionization_energy': '2.0861544609069824', 'electron_affinity': '0.38500869274139404', 'bde': '76.9961', 'bde_diff': '0.0'}"
+[C]1=NC=N1,89.31359844548362,"{'max_spin': '0.43853024', 'spin_buried_vol': '25.549307', 'ionization_energy': '1.7781119346618652', 'electron_affinity': '0.21688583493232727', 'bde': '107.06839', 'bde_diff': '0.0'}"
+C[N]N=NC1=NO1,69.10048655952725,"{'max_spin': '0.565634', 'spin_buried_vol': '23.233278', 'ionization_energy': '1.1437077522277832', 'electron_affinity': '0.2642357647418976', 'bde': '89.11325', 'bde_diff': '2.356102'}"
+[O]N=NC1=C=C(N(N=O)C(O)=C=O)N1,109.62339072568076,"{'max_spin': '0.80664283', 'spin_buried_vol': '36.29079', 'ionization_energy': '1.1164450645446777', 'electron_affinity': '0.16135340929031372', 'bde': '78.564445', 'bde_diff': '-11.724312'}"
+C#CN=NC1(CC([NH])=N)C#CN1,95.7554025564875,"{'max_spin': '0.36077034', 'spin_buried_vol': '36.77544', 'ionization_energy': '0.4021724760532379', 'electron_affinity': '-0.3374716341495514', 'bde': '104.41372', 'bde_diff': '-9.727318'}"
+[C]#CC(C#COC(=C)C#CN)=NC,64.92419922351837,"{'max_spin': '0.41830915', 'spin_buried_vol': '35.839657', 'ionization_energy': '1.8754442930221558', 'electron_affinity': '1.244552493095398', 'bde': '130.24203', 'bde_diff': '-48.60846'}"
+C=CN=C(C=N[O])ON,89.54046822445736,"{'max_spin': '0.452153', 'spin_buried_vol': '26.171564', 'ionization_energy': '1.523589015007019', 'electron_affinity': '0.2930734157562256', 'bde': '81.080345', 'bde_diff': '10.319786'}"
+C#COC1=CN1[O],79.99690207413266,"{'max_spin': '0.6288563', 'spin_buried_vol': '28.522324', 'ionization_energy': '1.3469494581222534', 'electron_affinity': '0.2677895128726959', 'bde': '81.5469', 'bde_diff': '11.339348'}"
+NN1N(C2=C=N2)[N]NON1C(=O)O,98.33057719362634,"{'max_spin': '0.37215757', 'spin_buried_vol': '29.828436', 'ionization_energy': '0.02923399582505226', 'electron_affinity': '-0.967126190662384', 'bde': '75.923965', 'bde_diff': '-1.4455185'}"
+[O]C12C3=C1C32,90.85915702581406,"{'max_spin': '0.4152446', 'spin_buried_vol': '36.621387', 'ionization_energy': '1.8157786130905151', 'electron_affinity': '0.6135126352310181', 'bde': '84.75747', 'bde_diff': '19.964996'}"
+NN([O])CO,124.18152087926865,"{'max_spin': '0.46319988', 'spin_buried_vol': '34.38822', 'ionization_energy': '0.5042307376861572', 'electron_affinity': '-0.630241870880127', 'bde': '74.57452', 'bde_diff': '7.905403'}"
+NN=C([O])NNNO,151.56778217213494,"{'max_spin': '0.47376275', 'spin_buried_vol': '25.693863', 'ionization_energy': '0.8995972871780396', 'electron_affinity': '-0.38742080330848694', 'bde': '68.63421', 'bde_diff': '-3.797615'}"
+C=CC#C[O],106.38856661319733,"{'max_spin': '0.3714034', 'spin_buried_vol': '24.958736', 'ionization_energy': '1.963167667388916', 'electron_affinity': '0.42948201298713684', 'bde': '68.65113', 'bde_diff': '28.776115'}"
+C#CON(OC#CON=N[C]=O)N(O)OC,75.65995931625366,"{'max_spin': '0.48716092', 'spin_buried_vol': '25.018005', 'ionization_energy': '0.38061094284057617', 'electron_affinity': '-0.3585500419139862', 'bde': '93.825455', 'bde_diff': '-12.761452'}"
+C=C(N[O])C(N)=C(C#N)OC,132.79748910665512,"{'max_spin': '0.35853127', 'spin_buried_vol': '25.724052', 'ionization_energy': '0.7992782592773438', 'electron_affinity': '-0.6965704560279846', 'bde': '70.42814', 'bde_diff': '6.780632'}"
+NC=C1[CH]C(=NC=O)C1,93.0913350582123,"{'max_spin': '0.32579434', 'spin_buried_vol': '39.65671', 'ionization_energy': '-0.036373164504766464', 'electron_affinity': '-0.8927096724510193', 'bde': '78.07351', 'bde_diff': '0.0'}"
+C=NC#COC([O])=NON=NN,99.22484139885222,"{'max_spin': '0.37288016', 'spin_buried_vol': '39.099403', 'ionization_energy': '1.0188357830047607', 'electron_affinity': '0.2814851701259613', 'bde': '83.583405', 'bde_diff': '5.180649'}"
+[CH]=C(C)N1ON2C#CC1(ON(C)O)O2,102.12900429964066,"{'max_spin': '0.35977587', 'spin_buried_vol': '45.117798', 'ionization_energy': '1.5180577039718628', 'electron_affinity': '-0.31983527541160583', 'bde': '112.100365', 'bde_diff': '-40.84517'}"
+[CH]=C1C2C(ON)=CC3N(N4C(C(N)=O)=C4C(N)N)OC123,79.90684974193573,"{'max_spin': '0.49084765', 'spin_buried_vol': '29.449232', 'ionization_energy': '0.28587332367897034', 'electron_affinity': '-0.2959548830986023', 'bde': '107.26166', 'bde_diff': '-37.897865'}"
+N=C(N)[O],34.75088834762573,"{'max_spin': '0.8225119', 'spin_buried_vol': '25.876484', 'ionization_energy': '2.9250261783599854', 'electron_affinity': '0.7911127805709839', 'bde': '100.079155', 'bde_diff': '3.7186508'}"
+[O]NC(=C=O)N=O,129.97250000068118,"{'max_spin': '0.4777579', 'spin_buried_vol': '32.28274', 'ionization_energy': '1.3602215051651', 'electron_affinity': '-0.25505372881889343', 'bde': '73.44578', 'bde_diff': '6.8021774'}"
+C1=C[N]OC=1,82.55158248969485,"{'max_spin': '0.7757029', 'spin_buried_vol': '32.03456', 'ionization_energy': '1.237255573272705', 'electron_affinity': '-0.4543343186378479', 'bde': '53.457863', 'bde_diff': '45.37776'}"
+[N]=C1OC=C1N,115.73543016399657,"{'max_spin': '0.6224485', 'spin_buried_vol': '25.50602', 'ionization_energy': '0.7707453966140747', 'electron_affinity': '-0.4173828661441803', 'bde': '98.5751', 'bde_diff': '-10.6319275'}"
+[NH]N1C2=NC1=NN(N=CN)N=N2,132.69861161708835,"{'max_spin': '0.5370862', 'spin_buried_vol': '33.825703', 'ionization_energy': '1.0041592121124268', 'electron_affinity': '-0.4002572298049927', 'bde': '82.65587', 'bde_diff': '0.0'}"
+CC(=O)N1OC2=C3C#CN(CN(NC3=[C]N(N)O)O2)O1,101.40099269151688,"{'max_spin': '0.47127542', 'spin_buried_vol': '49.964764', 'ionization_energy': '0.009821001440286636', 'electron_affinity': '-0.20659148693084717', 'bde': '102.53354', 'bde_diff': '-41.803154'}"
+CC([O])(N=N)OOC#COO,44.14329648017883,"{'max_spin': '0.86010396', 'spin_buried_vol': '37.148495', 'ionization_energy': '2.0942649841308594', 'electron_affinity': '1.2395164966583252', 'bde': '111.901306', 'bde_diff': '-46.4785'}"
+[CH]=CC#CN,97.11124010596957,"{'max_spin': '0.80784386', 'spin_buried_vol': '24.476702', 'ionization_energy': '0.9253275394439697', 'electron_affinity': '-0.49508383870124817', 'bde': '111.231026', 'bde_diff': '-28.587265'}"
+CN(O)C#C[N]N=N,86.61175674200061,"{'max_spin': '0.27572015', 'spin_buried_vol': '21.741043', 'ionization_energy': '0.6707258224487305', 'electron_affinity': '0.34623169898986816', 'bde': '82.35821', 'bde_diff': '-11.834442'}"
+C=COC=C=CN(C=O)OC(=C1C2=C1O2)N(C#N)O[O],99.73764642647335,"{'max_spin': '0.24669224', 'spin_buried_vol': '28.90246', 'ionization_energy': '0.9277507066726685', 'electron_affinity': '0.24041521549224854', 'bde': '88.61126', 'bde_diff': '-0.23887634'}"
+CNN=C=NC#C[N]NO,151.87122150829862,"{'max_spin': '0.29893503', 'spin_buried_vol': '27.63784', 'ionization_energy': '0.6910659670829773', 'electron_affinity': '-0.4843187630176544', 'bde': '69.185074', 'bde_diff': '3.1087341'}"
+N[N]C(=O)C1(C=C=O)C#COO1,119.97804299635548,"{'max_spin': '0.55054075', 'spin_buried_vol': '44.959198', 'ionization_energy': '1.4937727451324463', 'electron_affinity': '0.09292704612016678', 'bde': '82.380325', 'bde_diff': '1.3532486'}"
+N=C=C1[C]=CN1,68.36062550544739,"{'max_spin': '0.7819036', 'spin_buried_vol': '32.455807', 'ionization_energy': '0.3297595977783203', 'electron_affinity': '-0.262487530708313', 'bde': '113.92394', 'bde_diff': '-47.909637'}"
+COC(=C[O])C1=NN1,160.8561937383243,"{'max_spin': '0.3668264', 'spin_buried_vol': '46.279', 'ionization_energy': '1.2427605390548706', 'electron_affinity': '0.075902059674263', 'bde': '65.7674', 'bde_diff': '4.9533157'}"
+CC(OC(=O)C(=O)[N]NO)=C(N)OO,69.3617678454944,"{'max_spin': '0.4214379', 'spin_buried_vol': '31.318705', 'ionization_energy': '1.2315937280654907', 'electron_affinity': '0.469564825296402', 'bde': '83.40251', 'bde_diff': '-11.273201'}"
+C=C1[N]O1,96.57668995857239,"{'max_spin': '0.5492662', 'spin_buried_vol': '24.04', 'ionization_energy': '2.4239323139190674', 'electron_affinity': '-0.151210755109787', 'bde': '71.73001', 'bde_diff': '40.25744'}"
+N[N]C(=O)C1=NN1N(ON)ON,89.46040552854538,"{'max_spin': '0.37138644', 'spin_buried_vol': '25.162546', 'ionization_energy': '1.5107579231262207', 'electron_affinity': '0.2432396411895752', 'bde': '83.81502', 'bde_diff': '-0.74163055'}"
+N#CC([O])N=O,57.4695782661438,"{'max_spin': '0.42579627', 'spin_buried_vol': '28.759392', 'ionization_energy': '3.4288694858551025', 'electron_affinity': '1.4390596151351929', 'bde': '107.7325', 'bde_diff': '-44.32771'}"
+CN(O[N]O)OOC(=O)O,94.42692935466769,"{'max_spin': '0.7737108', 'spin_buried_vol': '34.454422', 'ionization_energy': '1.0776495933532715', 'electron_affinity': '-0.7477013468742371', 'bde': '77.02452', 'bde_diff': '-3.3529434'}"
+[NH]C1C2=C1NC=C=N2,72.02443027496338,"{'max_spin': '0.6324334', 'spin_buried_vol': '28.646101', 'ionization_energy': '0.20352452993392944', 'electron_affinity': '-1.0738732814788818', 'bde': '92.00841', 'bde_diff': '-17.61908'}"
+N#CN=NC1(N=N)OC(=O)N1C(N)([O])O,81.70840096473694,"{'max_spin': '0.63675964', 'spin_buried_vol': '38.546383', 'ionization_energy': '1.898048996925354', 'electron_affinity': '0.7038272023200989', 'bde': '109.72719', 'bde_diff': '-43.901512'}"
+[O]N1C#CN2CC=COON(OOC(=O)N1O)O2,94.43498057127,"{'max_spin': '0.41603872', 'spin_buried_vol': '28.530085', 'ionization_energy': '1.6563116312026978', 'electron_affinity': '0.645083487033844', 'bde': '77.19898', 'bde_diff': '2.9786377'}"
+[N]=C1N=NN(N(N=NC#N)OC#N)N2N(C#N)C12O,49.887266950947904,"{'max_spin': '0.6236728', 'spin_buried_vol': '29.053453', 'ionization_energy': '2.167721748352051', 'electron_affinity': '0.29783710837364197', 'bde': '98.12161', 'bde_diff': '1.0553284'}"
+NC1=C(N)[CH]1,38.05672323703766,"{'max_spin': '0.8395464', 'spin_buried_vol': '30.034042', 'ionization_energy': '-1.988088607788086', 'electron_affinity': '-1.726193904876709', 'bde': '93.78278', 'bde_diff': '-14.705856'}"
+N#COO[N]C1=C=C1,124.24323854116459,"{'max_spin': '0.6814274', 'spin_buried_vol': '27.737', 'ionization_energy': '0.9247247576713562', 'electron_affinity': '-0.020545711740851402', 'bde': '76.94894', 'bde_diff': '25.381805'}"
+C=C([N]N)NO,99.91299398456302,"{'max_spin': '0.4110906', 'spin_buried_vol': '33.938477', 'ionization_energy': '0.43660685420036316', 'electron_affinity': '-0.9854924082756042', 'bde': '81.78102', 'bde_diff': '-12.045151'}"
+NNC1=CN=NN=N[N]N=Nc2c1c2=O,97.65802520513535,"{'max_spin': '0.18366387', 'spin_buried_vol': '31.841219', 'ionization_energy': '1.7221308946609497', 'electron_affinity': '0.5861349105834961', 'bde': '84.83111', 'bde_diff': '-11.9394'}"
+NNN1C=C2[C]3C(=O)C14C2=NN34,135.37319189310074,"{'max_spin': '0.25997803', 'spin_buried_vol': '48.372093', 'ionization_energy': '0.3342083990573883', 'electron_affinity': '-0.25008082389831543', 'bde': '74.022026', 'bde_diff': '-2.6321106'}"
+NN([O])C1=NO1,103.69043405566897,"{'max_spin': '0.52067584', 'spin_buried_vol': '24.682226', 'ionization_energy': '1.4802870750427246', 'electron_affinity': '-0.15728434920310974', 'bde': '80.43914', 'bde_diff': '4.740013'}"
+CONN(C)[NH],98.68485569953918,"{'max_spin': '0.6880888', 'spin_buried_vol': '33.089294', 'ionization_energy': '-0.1599867045879364', 'electron_affinity': '-1.3367451429367065', 'bde': '76.39935', 'bde_diff': '-3.8925323'}"
+[C]1=CC1,103.37393251912934,"{'max_spin': '0.6013189', 'spin_buried_vol': '25.545216', 'ionization_energy': '1.2309942245483398', 'electron_affinity': '0.09532226622104645', 'bde': '109.69393', 'bde_diff': '-10.500374'}"
+[N]=C1CN=NOC#CC(N=C=O)=N1,70.1275360584259,"{'max_spin': '0.6534866', 'spin_buried_vol': '27.801867', 'ionization_energy': '1.9796216487884521', 'electron_affinity': '-0.012904874980449677', 'bde': '95.65582', 'bde_diff': '-15.572456'}"
+C#CN([O])C#C,71.07110232114793,"{'max_spin': '0.51463467', 'spin_buried_vol': '27.220087', 'ionization_energy': '2.0951240062713623', 'electron_affinity': '0.16590914130210876', 'bde': '82.418625', 'bde_diff': '37.780586'}"
+NON1ONC1=C1[N]OC1=NNO,122.5770777463913,"{'max_spin': '0.7027469', 'spin_buried_vol': '32.714424', 'ionization_energy': '0.6233566403388977', 'electron_affinity': '-0.6305990815162659', 'bde': '67.86552', 'bde_diff': '-0.33211517'}"
+[NH]N=C1C=C(ONNON)N1N=N,105.18734699487688,"{'max_spin': '0.37557623', 'spin_buried_vol': '24.291178', 'ionization_energy': '0.5823233127593994', 'electron_affinity': '-0.8315865397453308', 'bde': '82.43877', 'bde_diff': '-10.892525'}"
+N#CC=N[N]N,126.2854119198663,"{'max_spin': '0.3736642', 'spin_buried_vol': '31.895754', 'ionization_energy': '0.5978975296020508', 'electron_affinity': '-0.06845182925462723', 'bde': '79.310974', 'bde_diff': '0.102394104'}"
+N#CC(O)=C1C2=C=C1C(=Nc1nc(N=N)nnc1[O])O2,64.30928529160363,"{'max_spin': '0.9371767', 'spin_buried_vol': '36.98117', 'ionization_energy': '1.4609202146530151', 'electron_affinity': '0.3518420159816742', 'bde': '96.032555', 'bde_diff': '-32.71929'}"
+NC(N)=NC=C=C[O],109.89477859224593,"{'max_spin': '0.53877544', 'spin_buried_vol': '34.55726', 'ionization_energy': '0.5839779376983643', 'electron_affinity': '-0.08109777420759201', 'bde': '81.79236', 'bde_diff': '-1.901329'}"
+CN(C)[O],113.5079384616443,"{'max_spin': '0.47594562', 'spin_buried_vol': '32.69208', 'ionization_energy': '0.7902880311012268', 'electron_affinity': '-0.9833226799964905', 'bde': '70.49677', 'bde_diff': '24.409409'}"
+NN([O])C=O,118.43630489281247,"{'max_spin': '0.41618863', 'spin_buried_vol': '29.39061', 'ionization_energy': '1.4986436367034912', 'electron_affinity': '0.1432807743549347', 'bde': '78.992516', 'bde_diff': '3.3848038'}"
+[N]=NC1=C(C#N)O1,149.85003599950247,"{'max_spin': '0.42681924', 'spin_buried_vol': '22.145985', 'ionization_energy': '1.0296293497085571', 'electron_affinity': '-0.3922465443611145', 'bde': '69.69317', 'bde_diff': '30.0'}"
+CN(N[NH])C(=C=N)C(=O)C=O,64.00451431104116,"{'max_spin': '0.7687096', 'spin_buried_vol': '30.316847', 'ionization_energy': '0.35813722014427185', 'electron_affinity': '-0.5775880217552185', 'bde': '80.04727', 'bde_diff': '-20.54218'}"
+C#COC#CN[O],115.33306872206074,"{'max_spin': '0.415727', 'spin_buried_vol': '25.344353', 'ionization_energy': '1.6748648881912231', 'electron_affinity': '-0.04123450070619583', 'bde': '72.20606', 'bde_diff': '3.6426468'}"
+C=CC(=N)C(=N)N[O],105.94694799184799,"{'max_spin': '0.40658358', 'spin_buried_vol': '26.276127', 'ionization_energy': '1.9851735830307007', 'electron_affinity': '-0.2623085677623749', 'bde': '73.108116', 'bde_diff': '7.958275'}"
+[CH]=COc1nc1=O,74.64040980168753,"{'max_spin': '0.7201577', 'spin_buried_vol': '24.073805', 'ionization_energy': '1.5823580026626587', 'electron_affinity': '0.20863810181617737', 'bde': '113.6197', 'bde_diff': '-3.5634842'}"
+N#CC1(N)C=C=C1N([O])O,106.45470319475446,"{'max_spin': '0.83086663', 'spin_buried_vol': '39.46982', 'ionization_energy': '0.46293002367019653', 'electron_affinity': '-0.17492714524269104', 'bde': '70.37978', 'bde_diff': '0.0'}"
+CN1OC(=C2[N]N2)ON2C#CN3N(OO)ON2N(N)N13,157.51183885335922,"{'max_spin': '0.24918354', 'spin_buried_vol': '25.72336', 'ionization_energy': '0.7333483099937439', 'electron_affinity': '-0.3296298086643219', 'bde': '73.6666', 'bde_diff': '0.0'}"
+CC1=NC([N]O)=C1ON=C=N,155.3019774215562,"{'max_spin': '0.34808788', 'spin_buried_vol': '46.345276', 'ionization_energy': '1.2324494123458862', 'electron_affinity': '-0.09207979589700699', 'bde': '61.290085', 'bde_diff': '7.812584'}"
+[CH]=CC(=NO)ON1ON=C2OC2=C=C2N3ON2ON1O3,81.5978449668203,"{'max_spin': '0.72951424', 'spin_buried_vol': '29.244154', 'ionization_energy': '1.372477412223816', 'electron_affinity': '0.18759223818778992', 'bde': '110.689415', 'bde_diff': '-27.748718'}"
+COC([NH])=NONN=C(O)OO,72.78879249095917,"{'max_spin': '0.55985886', 'spin_buried_vol': '31.659826', 'ionization_energy': '1.138195514678955', 'electron_affinity': '0.3846750557422638', 'bde': '87.94567', 'bde_diff': '-15.345947'}"
+[O]C#CC1=NC12OC13N=C1C2=N3,124.47790309786797,"{'max_spin': '0.18136097', 'spin_buried_vol': '33.54595', 'ionization_energy': '2.367230176925659', 'electron_affinity': '1.0113974809646606', 'bde': '68.20269', 'bde_diff': '30.0'}"
+[CH2]C(O)=C=C(CC=C)N=N,110.56193754502704,"{'max_spin': '0.4002246', 'spin_buried_vol': '28.479427', 'ionization_energy': '0.9873006343841553', 'electron_affinity': '-0.5965788960456848', 'bde': '90.55566', 'bde_diff': '-23.123024'}"
+N[N]C=CCn1[nH]o1,118.69861687932695,"{'max_spin': '0.28160748', 'spin_buried_vol': '38.112183', 'ionization_energy': '-0.2951186001300812', 'electron_affinity': '-1.362008810043335', 'bde': '73.444954', 'bde_diff': '4.115654'}"
+CN([N]N)OO,102.80913027695246,"{'max_spin': '0.65865046', 'spin_buried_vol': '36.442284', 'ionization_energy': '-0.29781508445739746', 'electron_affinity': '-1.407942533493042', 'bde': '70.28407', 'bde_diff': '8.031258'}"
+N#CC=C=C1[C]=C1,68.231813788414,"{'max_spin': '0.6814864', 'spin_buried_vol': '27.306135', 'ionization_energy': '1.6512707471847534', 'electron_affinity': '0.46963098645210266', 'bde': '109.49398', 'bde_diff': '-24.135445'}"
+N=CC1CC(=N[O])N(N)C2=C=C2C1=C1C#CC1=O,111.058182486466,"{'max_spin': '0.341589', 'spin_buried_vol': '36.03232', 'ionization_energy': '0.5429829359054565', 'electron_affinity': '-0.10605717450380325', 'bde': '88.81875', 'bde_diff': '-15.495392'}"
+CCC1=C(N[NH])NC1=O,102.48375708716257,"{'max_spin': '0.44095385', 'spin_buried_vol': '24.656527', 'ionization_energy': '0.5739302039146423', 'electron_affinity': '-1.0562397241592407', 'bde': '80.80746', 'bde_diff': '0.0'}"
+C[N]C#CN=CNN,102.62379059621266,"{'max_spin': '0.45407408', 'spin_buried_vol': '29.197529', 'ionization_energy': '0.3810975253582001', 'electron_affinity': '-0.699448823928833', 'bde': '74.37324', 'bde_diff': '0.9103012'}"
+[NH]C1=NC(=NC(C2=NO2)=C2OC#CN=C=C2N=O)C1,96.73137354850769,"{'max_spin': '0.3693205', 'spin_buried_vol': '40.1974', 'ionization_energy': '1.9232829809188843', 'electron_affinity': '0.4821292459964752', 'bde': '95.94911', 'bde_diff': '-5.049011'}"
+[O]N=CC=O,84.19356220960618,"{'max_spin': '0.4478177', 'spin_buried_vol': '21.316189', 'ionization_energy': '1.8717929124832153', 'electron_affinity': '0.47773465514183044', 'bde': '80.59513', 'bde_diff': '11.201057'}"
+CN(C)[N]O,99.69639205932617,"{'max_spin': '0.68756294', 'spin_buried_vol': '34.07454', 'ionization_energy': '-0.5118982195854187', 'electron_affinity': '-1.7036677598953247', 'bde': '73.96596', 'bde_diff': '-2.793045'}"
+CC1C(N)=NC1=NO[O],60.92358434200287,"{'max_spin': '0.49344108', 'spin_buried_vol': '21.03145', 'ionization_energy': '2.097918748855591', 'electron_affinity': '0.18073424696922302', 'bde': '85.546555', 'bde_diff': '2.7514572'}"
+C#CO[N]C,39.3610155582428,"{'max_spin': '0.8167838', 'spin_buried_vol': '30.200205', 'ionization_energy': '1.6512738466262817', 'electron_affinity': '-0.8634443879127502', 'bde': '87.071625', 'bde_diff': '8.860207'}"
+C=C1N=C2N=C3N=NC(=C1[O])C=C2C3(C#CN)C(=N)O,126.0442373113973,"{'max_spin': '0.19113852', 'spin_buried_vol': '39.45747', 'ionization_energy': '1.931355595588684', 'electron_affinity': '0.31103387475013733', 'bde': '76.79914', 'bde_diff': '9.320351'}"
+[NH]N(C=NN=N)NCO,85.95344169650758,"{'max_spin': '0.5521225', 'spin_buried_vol': '32.430313', 'ionization_energy': '0.440539687871933', 'electron_affinity': '-0.894317090511322', 'bde': '84.02926', 'bde_diff': '-14.705925'}"
+[O]N=CCO,105.31605820996421,"{'max_spin': '0.48606867', 'spin_buried_vol': '21.668514', 'ionization_energy': '1.290764570236206', 'electron_affinity': '0.02894679456949234', 'bde': '81.95313', 'bde_diff': '-5.9042053'}"
+[O]C=CN=O,86.62832365717206,"{'max_spin': '0.47720736', 'spin_buried_vol': '20.964415', 'ionization_energy': '2.2267119884490967', 'electron_affinity': '0.5456052422523499', 'bde': '68.87438', 'bde_diff': '19.329582'}"
+N#CN(N=C=O)N(OO)ON1C(=C=NO)N=C1[O],52.5290629863739,"{'max_spin': '0.63787234', 'spin_buried_vol': '34.42268', 'ionization_energy': '1.5963797569274902', 'electron_affinity': '0.7727972865104675', 'bde': '92.65725', 'bde_diff': '-12.645599'}"
+C=NC(=C)O[N]NO,101.07725033589772,"{'max_spin': '0.6928419', 'spin_buried_vol': '43.525208', 'ionization_energy': '0.23671045899391174', 'electron_affinity': '-0.8071014881134033', 'bde': '70.8561', 'bde_diff': '-1.2511597'}"
+CNC1=NN(N=[N])C1(C#CC=C=NOOO)C(C)OO,108.49130223478589,"{'max_spin': '0.71940607', 'spin_buried_vol': '26.162611', 'ionization_energy': '0.6391334533691406', 'electron_affinity': '-1.0067425966262817', 'bde': '74.43605', 'bde_diff': '10.231987'}"
+N=CC12N3OCC4[C]3N3OC1(NO)C432,84.57873220103127,"{'max_spin': '0.44404542', 'spin_buried_vol': '46.934864', 'ionization_energy': '-0.419062077999115', 'electron_affinity': '-0.5247693657875061', 'bde': '96.30654', 'bde_diff': '-22.790398'}"
+C[C]1C(=O)OOC1O,77.64110345499856,"{'max_spin': '0.6382112', 'spin_buried_vol': '47.273365', 'ionization_energy': '2.018735885620117', 'electron_affinity': '0.2311992645263672', 'bde': '91.90748', 'bde_diff': '4.0263977'}"
+CNN(C=O)[N]O,116.73373579978944,"{'max_spin': '0.77310956', 'spin_buried_vol': '35.570602', 'ionization_energy': '0.6454669237136841', 'electron_affinity': '-0.7959855794906616', 'bde': '78.04837', 'bde_diff': '-7.318718'}"
+CC=CC1=C=C([O])C23OOC4=NN2C4=C2N4C#CC24N13,133.9547862155097,"{'max_spin': '0.33360648', 'spin_buried_vol': '44.096245', 'ionization_energy': '0.6113778352737427', 'electron_affinity': '0.16120201349258423', 'bde': '79.21371', 'bde_diff': '0.7493744'}"
+CN=C(N)ON=C(OC#N)N(N=[N])N(N)O,101.79524391038076,"{'max_spin': '0.7385945', 'spin_buried_vol': '33.200523', 'ionization_energy': '0.865470826625824', 'electron_affinity': '-0.8996343612670898', 'bde': '75.423035', 'bde_diff': '0.51576996'}"
+[N]=CC#COC(=N)N(O)O,40.81046875885555,"{'max_spin': '0.77437234', 'spin_buried_vol': '22.333582', 'ionization_energy': '1.6402629613876343', 'electron_affinity': '-0.5495086312294006', 'bde': '91.682526', 'bde_diff': '-21.414772'}"
+C1[C]2C3=C2N=NN1C3,93.86171764135361,"{'max_spin': '0.46380904', 'spin_buried_vol': '42.05217', 'ionization_energy': '-0.19880256056785583', 'electron_affinity': '-0.3526914119720459', 'bde': '90.045494', 'bde_diff': '-14.306534'}"
+[C]#CNN(O)C#CC1(N=CC)N=N1,48.029075026512146,"{'max_spin': '0.4761017', 'spin_buried_vol': '21.83416', 'ionization_energy': '1.3566665649414062', 'electron_affinity': '0.5793163776397705', 'bde': '120.35542', 'bde_diff': '-43.79503'}"
+NC1=C=[C]C=C1NO,86.27655836514063,"{'max_spin': '0.5298645', 'spin_buried_vol': '32.664703', 'ionization_energy': '0.4654903709888458', 'electron_affinity': '-0.4269179105758667', 'bde': '110.121574', 'bde_diff': '-43.100304'}"
+[N]1C23OOC4=NOOON(OO2)C143,75.26077616214752,"{'max_spin': '0.7588422', 'spin_buried_vol': '38.202885', 'ionization_energy': '2.212087869644165', 'electron_affinity': '0.7802855372428894', 'bde': '98.202644', 'bde_diff': '30.0'}"
+C=CN([O])OC#N,141.2574840784073,"{'max_spin': '0.35684937', 'spin_buried_vol': '34.099953', 'ionization_energy': '1.5647952556610107', 'electron_affinity': '-0.010787107050418854', 'bde': '73.809074', 'bde_diff': '35.548843'}"
+CC=C1C(=N[O])CC1C,117.82225914512362,"{'max_spin': '0.44088432', 'spin_buried_vol': '22.619202', 'ionization_energy': '1.2260370254516602', 'electron_affinity': '0.005923107266426086', 'bde': '81.32348', 'bde_diff': '0.20664215'}"
+CCC(N)=C([O])NC#N,85.11657547950743,"{'max_spin': '0.4887675', 'spin_buried_vol': '48.03428', 'ionization_energy': '-0.07018449157476425', 'electron_affinity': '-0.8035246729850769', 'bde': '59.738846', 'bde_diff': '3.200138'}"
+NN=C([O])C(=O)C1=NC2NN(O1)O2,81.35734059980939,"{'max_spin': '0.41969934', 'spin_buried_vol': '28.582191', 'ionization_energy': '1.3429714441299438', 'electron_affinity': '0.3723894953727722', 'bde': '79.49012', 'bde_diff': '-2.5214005'}"
+[CH]=C(C=N)C1=NOC1(N=N)N=O,78.06447659432887,"{'max_spin': '0.73760515', 'spin_buried_vol': '33.60368', 'ionization_energy': '1.8099457025527954', 'electron_affinity': '0.05246221274137497', 'bde': '111.455795', 'bde_diff': '-46.71512'}"
+N=COC1=C2N=NC#CCC2C[N]1,143.74143859318326,"{'max_spin': '0.27177516', 'spin_buried_vol': '53.031742', 'ionization_energy': '1.474812388420105', 'electron_affinity': '0.27654775977134705', 'bde': '70.94932', 'bde_diff': '9.986488'}"
+C=C(CC1=C=N1)N(N)[O],123.02025923984391,"{'max_spin': '0.2406369', 'spin_buried_vol': '36.635887', 'ionization_energy': '0.2988586723804474', 'electron_affinity': '-0.803026020526886', 'bde': '71.13104', 'bde_diff': '5.2468185'}"
+[N]=COC(=CC#N)C1=NN1O,75.9886445403099,"{'max_spin': '0.82836515', 'spin_buried_vol': '25.284155', 'ionization_energy': '1.7397525310516357', 'electron_affinity': '0.15685436129570007', 'bde': '98.69031', 'bde_diff': '-16.517128'}"
+[CH]=CC1=CON(ONNC#C)O1,112.71481713226864,"{'max_spin': '0.7644897', 'spin_buried_vol': '26.929075', 'ionization_energy': '0.8986777067184448', 'electron_affinity': '-0.39257121086120605', 'bde': '112.040596', 'bde_diff': '-35.942154'}"
+N[N]C(=C=NN=C=O)C(=C=C=O)N=O,140.87138983607295,"{'max_spin': '0.20323123', 'spin_buried_vol': '27.53804', 'ionization_energy': '0.7813710570335388', 'electron_affinity': '0.05803653597831726', 'bde': '77.06802', 'bde_diff': '2.4954681'}"
+OC#CC1CN=[C]O1,82.31372049876622,"{'max_spin': '0.8184851', 'spin_buried_vol': '33.559074', 'ionization_energy': '1.6127781867980957', 'electron_affinity': '0.17966359853744507', 'bde': '112.11065', 'bde_diff': '-42.3609'}"
+N=C1N=NO[CH]n2c(=O)c#cn21,132.54662220818656,"{'max_spin': '0.3390368', 'spin_buried_vol': '37.35013', 'ionization_energy': '0.714708149433136', 'electron_affinity': '-0.28200963139533997', 'bde': '88.37321', 'bde_diff': '0.0'}"
+[NH]C(O)(ON)C1=C=C(OC#CC(N)=O)OC1=C(N)N=O,117.20065212249756,"{'max_spin': '0.63301706', 'spin_buried_vol': '48.851505', 'ionization_energy': '1.3220077753067017', 'electron_affinity': '0.03383789211511612', 'bde': '102.73465', 'bde_diff': '-19.54641'}"
+C#CC(=N)N=NNC[O],48.409018192972454,"{'max_spin': '0.9156204', 'spin_buried_vol': '23.479162', 'ionization_energy': '1.1233651638031006', 'electron_affinity': '0.7554892301559448', 'bde': '106.199875', 'bde_diff': '-18.472694'}"
+[O]NC1=CO1,119.6664772629738,"{'max_spin': '0.42286465', 'spin_buried_vol': '25.653278', 'ionization_energy': '0.8265326023101807', 'electron_affinity': '-0.6464208960533142', 'bde': '79.29162', 'bde_diff': '-2.4157257'}"
+CN=NN(C#C[CH]O)C1=NNC1=C=O,85.96221002936365,"{'max_spin': '0.37572414', 'spin_buried_vol': '27.377966', 'ionization_energy': '0.1812640279531479', 'electron_affinity': '-0.8416663408279419', 'bde': '80.02303', 'bde_diff': '0.0'}"
+C=C(NC)N(C#COC1(N=[N])NC(=N)N1)OC(=O)C=O,94.8855619430542,"{'max_spin': '0.70034456', 'spin_buried_vol': '29.90279', 'ionization_energy': '0.3312975764274597', 'electron_affinity': '-1.2404508590698242', 'bde': '65.45792', 'bde_diff': '25.234573'}"
+[C]#COC#CN1C2=NOC3(N=O)C(=C=C4ON=C43)C1=N2,92.15089248759406,"{'max_spin': '0.48962876', 'spin_buried_vol': '43.032417', 'ionization_energy': '2.1351873874664307', 'electron_affinity': '1.0315881967544556', 'bde': '127.62241', 'bde_diff': '30.0'}"
+N=NC#CN[O],119.85059041423456,"{'max_spin': '0.4044152', 'spin_buried_vol': '25.105938', 'ionization_energy': '1.6926424503326416', 'electron_affinity': '0.015652962028980255', 'bde': '72.259636', 'bde_diff': '-6.9966354'}"
+C[N]NN(OCN)C12C=C1N2C,96.14278646771396,"{'max_spin': '0.5552811', 'spin_buried_vol': '41.02841', 'ionization_energy': '-0.052035894244909286', 'electron_affinity': '-1.0089012384414673', 'bde': '73.78117', 'bde_diff': '-3.9230804'}"
+[O]C(=O)ON=C=C=O,38.386237144470215,"{'max_spin': '0.710587', 'spin_buried_vol': '23.915588', 'ionization_energy': '2.6035633087158203', 'electron_affinity': '2.4708199501037598', 'bde': '113.86023', 'bde_diff': '30.0'}"
+[N]=NNC12N3OOC14OC#CC(=O)N3OON2N4N=O,103.93126535415648,"{'max_spin': '0.54997075', 'spin_buried_vol': '20.893019', 'ionization_energy': '0.7177269458770752', 'electron_affinity': '-1.0005964040756226', 'bde': '74.06909', 'bde_diff': '23.413635'}"
+CC=C(ON)C(N)(C#COO)O[N]O,101.11514103412628,"{'max_spin': '0.7712349', 'spin_buried_vol': '39.676888', 'ionization_energy': '1.044268012046814', 'electron_affinity': '-0.9525736570358276', 'bde': '75.46791', 'bde_diff': '-2.3787231'}"
+CNNOC1=CON([O])O1,99.27033594676428,"{'max_spin': '0.4964424', 'spin_buried_vol': '33.589077', 'ionization_energy': '0.4247609078884125', 'electron_affinity': '-0.37832361459732056', 'bde': '80.382744', 'bde_diff': '-10.887932'}"
+C=C1C(=NO)C2[N]OON1N2,75.78816103935242,"{'max_spin': '0.7442738', 'spin_buried_vol': '38.00185', 'ionization_energy': '1.6722838878631592', 'electron_affinity': '-0.2733783423900604', 'bde': '84.28156', 'bde_diff': '-8.834793'}"
+C#C[CH]N,71.13620047909875,"{'max_spin': '0.43512055', 'spin_buried_vol': '28.47268', 'ionization_energy': '-0.4099293649196625', 'electron_affinity': '-1.3190120458602905', 'bde': '80.223816', 'bde_diff': '0.0'}"
+C#C[N]C,83.09378886222842,"{'max_spin': '0.47096598', 'spin_buried_vol': '29.18279', 'ionization_energy': '2.2984602451324463', 'electron_affinity': '-0.1628340482711792', 'bde': '82.67752', 'bde_diff': '10.545982'}"
+[CH]=C=C(N)NC1=CN=C1N=O,76.89389640092853,"{'max_spin': '0.33440927', 'spin_buried_vol': '41.10018', 'ionization_energy': '-0.03933950886130333', 'electron_affinity': '-0.5976453423500061', 'bde': '83.20635', 'bde_diff': '-7.4690323'}"
+N=N[CH]CC=O,114.39170191969193,"{'max_spin': '0.506888', 'spin_buried_vol': '21.341053', 'ionization_energy': '0.6710435152053833', 'electron_affinity': '-0.5047957897186279', 'bde': '81.6243', 'bde_diff': '-17.647667'}"
+C#CC1=C2ON2C2(C[C]3CC#CN4C#CC4=C=C32)O1,123.46403178146906,"{'max_spin': '0.43956894', 'spin_buried_vol': '47.295654', 'ionization_energy': '0.5496851801872253', 'electron_affinity': '-0.5428547263145447', 'bde': '100.74677', 'bde_diff': '-17.111465'}"
+CC12[N]C=C1C(N(C(N)=O)N(O)O)=N2,154.79641910961695,"{'max_spin': '0.2699119', 'spin_buried_vol': '49.26812', 'ionization_energy': '1.1391103267669678', 'electron_affinity': '-0.09696043282747269', 'bde': '84.34256', 'bde_diff': '-11.846779'}"
+C1#CO[N]N=C1,107.7143915295601,"{'max_spin': '0.42021158', 'spin_buried_vol': '30.728643', 'ionization_energy': '1.8592137098312378', 'electron_affinity': '0.29191356897354126', 'bde': '77.90821', 'bde_diff': '28.44616'}"
+COC#CN(c1c(C#N)c#cn1OC)N(N=N)N(C)[NH],102.67999146665846,"{'max_spin': '0.23878163', 'spin_buried_vol': '36.539', 'ionization_energy': '0.2275015115737915', 'electron_affinity': '-0.8742814064025879', 'bde': '82.08673', 'bde_diff': '-3.26651'}"
+C#C[N]NO,157.519861638546,"{'max_spin': '0.41310278', 'spin_buried_vol': '31.78911', 'ionization_energy': '0.813840389251709', 'electron_affinity': '-0.2690945863723755', 'bde': '73.95679', 'bde_diff': '-1.657341'}"
+[NH]NC12OC(=NC3=C(O3)O1)N=C2C1=C2OOC23ON=C13,126.31603306531906,"{'max_spin': '0.49584058', 'spin_buried_vol': '32.486988', 'ionization_energy': '1.148490309715271', 'electron_affinity': '-0.3277759253978729', 'bde': '83.17275', 'bde_diff': '-0.4959793'}"
+CNC1=N[N]1,123.65157437324523,"{'max_spin': '0.49805653', 'spin_buried_vol': '25.614922', 'ionization_energy': '1.0962222814559937', 'electron_affinity': '-0.5550601482391357', 'bde': '72.95595', 'bde_diff': '12.494095'}"
+C#CC1(C#N)C(N=O)=C1N([O])O,111.80291891098022,"{'max_spin': '0.41745114', 'spin_buried_vol': '32.675476', 'ionization_energy': '1.9217941761016846', 'electron_affinity': '0.7955179810523987', 'bde': '73.40142', 'bde_diff': '0.0'}"
+CCC=C(N)N([O])O,140.93549346072334,"{'max_spin': '0.40202144', 'spin_buried_vol': '29.823044', 'ionization_energy': '0.6305043697357178', 'electron_affinity': '-0.5586737990379333', 'bde': '69.838646', 'bde_diff': '0.0'}"
+N#CO[N]NNO,138.0986596431051,"{'max_spin': '0.760272', 'spin_buried_vol': '35.045967', 'ionization_energy': '0.7539610862731934', 'electron_affinity': '-0.27932432293891907', 'bde': '74.95959', 'bde_diff': '-8.678963'}"
+[CH2]C1=C2C#CC3=C(C3=C)C13N=NN(C3=C=O)N2N1C#C1,104.82840871810913,"{'max_spin': '0.3919776', 'spin_buried_vol': '36.479584', 'ionization_energy': '0.5041785836219788', 'electron_affinity': '-0.028812743723392487', 'bde': '84.985535', 'bde_diff': '0.0'}"
+N#CN=N[O],67.24541560241155,"{'max_spin': '0.46777254', 'spin_buried_vol': '23.81124', 'ionization_energy': '2.982781410217285', 'electron_affinity': '1.2537153959274292', 'bde': '81.35013', 'bde_diff': '30.0'}"
+C=C(O)O[CH]ON=NC,44.921608448028564,"{'max_spin': '0.8389318', 'spin_buried_vol': '36.8682', 'ionization_energy': '-0.4052947759628296', 'electron_affinity': '-0.9271115064620972', 'bde': '99.345924', 'bde_diff': '-27.931885'}"
+CC1=C(N)N(OO)OC(N)=NNC2=[C]N2O1,86.54461270570755,"{'max_spin': '0.3192595', 'spin_buried_vol': '27.507587', 'ionization_energy': '0.10788721591234207', 'electron_affinity': '-0.2645903527736664', 'bde': '92.20399', 'bde_diff': '-23.235695'}"
+N#CN1OOC2(OC(N)=NC2=C=O)C1=C=NN=C[NH],141.7069534169776,"{'max_spin': '0.25439623', 'spin_buried_vol': '32.224117', 'ionization_energy': '1.0608054399490356', 'electron_affinity': '-0.02975260466337204', 'bde': '90.643555', 'bde_diff': '0.0'}"
+[NH]C1=NC2(N=CO2)C(=NN)N=N1,89.02611893415451,"{'max_spin': '0.24377957', 'spin_buried_vol': '26.215097', 'ionization_energy': '1.7066316604614258', 'electron_affinity': '0.3658778965473175', 'bde': '103.313286', 'bde_diff': '-20.425041'}"
+C#C[C]1CNOO1,95.58010464055198,"{'max_spin': '0.60018635', 'spin_buried_vol': '41.73312', 'ionization_energy': '0.46599215269088745', 'electron_affinity': '-0.8532547354698181', 'bde': '84.2633', 'bde_diff': '-4.8836594'}"
+CCN(C1OO1)N([O])C(O)NN=N,181.44858406271254,"{'max_spin': '0.45757684', 'spin_buried_vol': '55.75101', 'ionization_energy': '0.7652698755264282', 'electron_affinity': '-0.3381099998950958', 'bde': '73.25081', 'bde_diff': '1.2690735'}"
+C=C=C[N]OO,134.62618750333786,"{'max_spin': '0.47974697', 'spin_buried_vol': '34.069225', 'ionization_energy': '1.2314419746398926', 'electron_affinity': '-0.3071313798427582', 'bde': '79.223175', 'bde_diff': '5.037941'}"
+C#COC#CC([NH])=C=O,101.58389176641192,"{'max_spin': '0.7133568', 'spin_buried_vol': '27.859907', 'ionization_energy': '0.9263495206832886', 'electron_affinity': '-0.5290096402168274', 'bde': '87.02042', 'bde_diff': '0.0'}"
+C[C]1C#Cc2c(C3=C=N3)n(oc2=O)N2OC3(NN)N1N23,123.04915641035352,"{'max_spin': '0.3813562', 'spin_buried_vol': '35.657158', 'ionization_energy': '0.6188604831695557', 'electron_affinity': '-0.3247644007205963', 'bde': '86.147156', 'bde_diff': '-6.583275'}"
+[CH]=C=C=C=C(O)CO,158.7674756901605,"{'max_spin': '0.38763517', 'spin_buried_vol': '33.844406', 'ionization_energy': '1.0602518320083618', 'electron_affinity': '-0.4364882707595825', 'bde': '69.579704', 'bde_diff': '0.0'}"
+C=CC1NOC2=CC#C[C]21,129.43737139872144,"{'max_spin': '0.37623027', 'spin_buried_vol': '42.851936', 'ionization_energy': '0.6474510431289673', 'electron_affinity': '-0.5662951469421387', 'bde': '105.83477', 'bde_diff': '-25.492775'}"
+[O]C=C1C#CN1,109.50252703257969,"{'max_spin': '0.47940657', 'spin_buried_vol': '33.35354', 'ionization_energy': '0.4016830325126648', 'electron_affinity': '-0.4005694091320038', 'bde': '68.37139', 'bde_diff': '7.9016495'}"
+[N]=NC=C(O)O,59.05729427614381,"{'max_spin': '0.77301913', 'spin_buried_vol': '21.823284', 'ionization_energy': '-0.011611994355916977', 'electron_affinity': '-1.7717052698135376', 'bde': '61.95294', 'bde_diff': '5.440422'}"
+[N]=C=C1C#COO1,132.88412295920506,"{'max_spin': '0.49439195', 'spin_buried_vol': '35.96256', 'ionization_energy': '1.3121060132980347', 'electron_affinity': '-0.307137131690979', 'bde': '63.529922', 'bde_diff': '30.0'}"
+O=c1c2nnc=2n2c#cnnc3nn(n1o2)[C]3O,155.8366625053542,"{'max_spin': '0.20951131', 'spin_buried_vol': '36.776737', 'ionization_energy': '0.8968756198883057', 'electron_affinity': '-0.1708698272705078', 'bde': '80.72612', 'bde_diff': '22.6306'}"
+N=C[N]C(=C=C=O)n1[nH]o1,103.20279173340117,"{'max_spin': '0.2836149', 'spin_buried_vol': '42.65599', 'ionization_energy': '1.3233762979507446', 'electron_affinity': '0.2629595994949341', 'bde': '87.47543', 'bde_diff': '-6.006912'}"
+C#CN([CH2])C#CC(OC#N)=C(C)NC,56.048392686460694,"{'max_spin': '0.74262655', 'spin_buried_vol': '30.01988', 'ionization_energy': '0.027170751243829727', 'electron_affinity': '-0.9789877533912659', 'bde': '97.22396', 'bde_diff': '-16.94786'}"
+[NH]C1=C2ON(N=O)C(=O)C3(ONN)C1N23,109.14516035148077,"{'max_spin': '0.4410172', 'spin_buried_vol': '43.387253', 'ionization_energy': '1.1440331935882568', 'electron_affinity': '0.4347219467163086', 'bde': '78.18338', 'bde_diff': '-3.0713959'}"
+[CH]=C1OOC(C#N)=C1N,96.0609699828284,"{'max_spin': '0.75281674', 'spin_buried_vol': '30.175308', 'ionization_energy': '1.283752679824829', 'electron_affinity': '0.011042241007089615', 'bde': '114.22721', 'bde_diff': '-24.814857'}"
+CC12NN(N([O])CCO)C1N(O)C2=O,153.49495435612542,"{'max_spin': '0.4811702', 'spin_buried_vol': '49.45735', 'ionization_energy': '0.5727818608283997', 'electron_affinity': '-0.4289191663265228', 'bde': '73.02627', 'bde_diff': '2.2997742'}"
+CN(C)N(C#N)[N]N,107.08126091957095,"{'max_spin': '0.6278142', 'spin_buried_vol': '39.35427', 'ionization_energy': '0.31715691089630127', 'electron_affinity': '-1.1561474800109863', 'bde': '76.90195', 'bde_diff': '3.517456'}"
+N=N[C]1C2=C1ONO2,82.85058164596558,"{'max_spin': '0.5969527', 'spin_buried_vol': '37.698215', 'ionization_energy': '-0.15263143181800842', 'electron_affinity': '-0.24945631623268127', 'bde': '89.20846', 'bde_diff': '-23.99961'}"
+CC=NN([O])NO,140.82958241871424,"{'max_spin': '0.40994307', 'spin_buried_vol': '35.702488', 'ionization_energy': '0.6446064114570618', 'electron_affinity': '-0.24455323815345764', 'bde': '71.33674', 'bde_diff': '2.2486267'}"
+C[C]=CNON=C=C1OO1,116.12628555297852,"{'max_spin': '0.83675194', 'spin_buried_vol': '32.963882', 'ionization_energy': '1.0083889961242676', 'electron_affinity': '-0.3502420485019684', 'bde': '107.59826', 'bde_diff': '-32.89437'}"
+N#CC1=C2[N]C(=NN1)NNC2=C=O,167.0628041625023,"{'max_spin': '0.27804562', 'spin_buried_vol': '39.78971', 'ionization_energy': '0.6509701609611511', 'electron_affinity': '-0.4430231750011444', 'bde': '72.01114', 'bde_diff': '-8.330727'}"
+C#CN([O])N=CN=C,141.17923378092902,"{'max_spin': '0.4448633', 'spin_buried_vol': '28.59195', 'ionization_energy': '1.2173608541488647', 'electron_affinity': '-0.05720091611146927', 'bde': '76.88252', 'bde_diff': '21.220863'}"
+[N]=C(N=c1cn1)ON,121.52808928489685,"{'max_spin': '0.6877624', 'spin_buried_vol': '30.916208', 'ionization_energy': '1.0592650175094604', 'electron_affinity': '-0.08956586569547653', 'bde': '101.88933', 'bde_diff': '-14.753883'}"
+CNNc1cc(N)ccc1N=c1[c]n1,78.5770354100636,"{'max_spin': '0.65492094', 'spin_buried_vol': '33.751545', 'ionization_energy': '0.4248189628124237', 'electron_affinity': '0.10081794857978821', 'bde': '107.15352', 'bde_diff': '-28.50119'}"
+[N]=C=C1C=C(O)N1O,150.36417817217963,"{'max_spin': '0.37428603', 'spin_buried_vol': '41.52642', 'ionization_energy': '0.5702429413795471', 'electron_affinity': '-0.5349841117858887', 'bde': '65.71471', 'bde_diff': '-5.854107'}"
+CC(=O)[N]O,59.27687224320004,"{'max_spin': '0.58794135', 'spin_buried_vol': '31.726702', 'ionization_energy': '2.310960531234741', 'electron_affinity': '0.5418447256088257', 'bde': '82.83933', 'bde_diff': '-8.771774'}"
+N=NN1[CH]ON(N)ON=C1C(=O)C#CC1=C=NO1,115.82082514251981,"{'max_spin': '0.53682446', 'spin_buried_vol': '28.315964', 'ionization_energy': '0.6564251780509949', 'electron_affinity': '-0.360804945230484', 'bde': '93.58246', 'bde_diff': '-18.526794'}"
+C=N[N]C(=C)O,97.5523591552462,"{'max_spin': '0.39069706', 'spin_buried_vol': '28.277004', 'ionization_energy': '0.5122286081314087', 'electron_affinity': '-0.0390898659825325', 'bde': '87.23468', 'bde_diff': '-6.930214'}"
+[NH]C(O)=C(O)ON1C=C1,96.36305528879166,"{'max_spin': '0.46681902', 'spin_buried_vol': '44.704006', 'ionization_energy': '0.05310285463929176', 'electron_affinity': '-0.7768189907073975', 'bde': '70.78797', 'bde_diff': '-13.384586'}"
+NN=C([O])CO,139.43372612552986,"{'max_spin': '0.49914792', 'spin_buried_vol': '25.854092', 'ionization_energy': '1.0383719205856323', 'electron_affinity': '-0.030507229268550873', 'bde': '78.3581', 'bde_diff': '-0.21904755'}"
+N#CN1C2(C#C2)C(=O)C2CC1(CN)C([O])=N2,97.08739825657435,"{'max_spin': '0.29349923', 'spin_buried_vol': '44.136505', 'ionization_energy': '1.5291283130645752', 'electron_affinity': '0.48128700256347656', 'bde': '96.952095', 'bde_diff': '-5.7270355'}"
+NC(C=C1ON1[O])=NO,75.0159139633179,"{'max_spin': '0.6895385', 'spin_buried_vol': '26.163122', 'ionization_energy': '1.9600509405136108', 'electron_affinity': '0.46545669436454773', 'bde': '81.112076', 'bde_diff': '3.097618'}"
+CC#CN[N]O,93.16679268223898,"{'max_spin': '0.59512', 'spin_buried_vol': '26.75851', 'ionization_energy': '0.4160390794277191', 'electron_affinity': '-1.23580002784729', 'bde': '75.2995', 'bde_diff': '-4.3037643'}"
+COO[C]1NN(N=O)O1,70.08891610588347,"{'max_spin': '0.76748085', 'spin_buried_vol': '38.247932', 'ionization_energy': '-0.4851972162723541', 'electron_affinity': '-0.4279930889606476', 'bde': '98.16569', 'bde_diff': '-19.593513'}"
+[N]=CC1C2=C=C=C21,113.8708639400346,"{'max_spin': '0.3912917', 'spin_buried_vol': '29.578089', 'ionization_energy': '0.6441816687583923', 'electron_affinity': '-0.5806646347045898', 'bde': '88.233376', 'bde_diff': '-13.396942'}"
+[CH2]N1N=C2C#CC34C#CC(=C3O4)N=C1N(N1C=N1)C2=O,147.29673659801483,"{'max_spin': '0.3990584', 'spin_buried_vol': '42.249657', 'ionization_energy': '0.836131751537323', 'electron_affinity': '-0.32590824365615845', 'bde': '95.59171', 'bde_diff': '0.0'}"
+NOC#C[O],104.47690749168396,"{'max_spin': '0.51425564', 'spin_buried_vol': '30.18969', 'ionization_energy': '1.7175153493881226', 'electron_affinity': '0.5228555798530579', 'bde': '69.22318', 'bde_diff': '20.98317'}"
+[O]N=C1ON1C#CN(O)N=O,71.92266446352005,"{'max_spin': '0.47733483', 'spin_buried_vol': '20.789406', 'ionization_energy': '1.7535004615783691', 'electron_affinity': '0.5357008576393127', 'bde': '90.13668', 'bde_diff': '-10.783127'}"
+[O]C#CC1=NC=C1,119.18533879518509,"{'max_spin': '0.30644688', 'spin_buried_vol': '34.507683', 'ionization_energy': '1.5581084489822388', 'electron_affinity': '0.3790157735347748', 'bde': '69.15039', 'bde_diff': '42.445038'}"
+CN1OON=N[N]C2(ON)C#CC12O,149.1912500858307,"{'max_spin': '0.47541702', 'spin_buried_vol': '47.9621', 'ionization_energy': '1.0732543468475342', 'electron_affinity': '-0.1277804970741272', 'bde': '90.030914', 'bde_diff': '-6.558197'}"
+C=CON=c1oc#cn2oc3nn-3n2c([O])no1,77.3142528959683,"{'max_spin': '0.37809476', 'spin_buried_vol': '39.9407', 'ionization_energy': '1.632017970085144', 'electron_affinity': '0.6900872588157654', 'bde': '92.54305', 'bde_diff': '17.067001'}"
+NOOC1=N[N]C=NO1,84.70551884174347,"{'max_spin': '0.45648617', 'spin_buried_vol': '32.529827', 'ionization_energy': '1.7964950799942017', 'electron_affinity': '0.3561144173145294', 'bde': '85.437035', 'bde_diff': '-1.0737839'}"
+[CH2]C=C1CC#CN2N3ON2C12NNC32C,131.28157305717468,"{'max_spin': '0.3736254', 'spin_buried_vol': '61.429585', 'ionization_energy': '0.6410598754882812', 'electron_affinity': '-1.0492963790893555', 'bde': '85.63738', 'bde_diff': '-10.42495'}"
+NC1OC(=O)N1[O],81.21462082862855,"{'max_spin': '0.62881553', 'spin_buried_vol': '27.466131', 'ionization_energy': '1.8518978357315063', 'electron_affinity': '0.3192543685436249', 'bde': '80.616196', 'bde_diff': '17.450394'}"
+[N]=C=CN(O)NC#N,155.78666883707047,"{'max_spin': '0.3547588', 'spin_buried_vol': '37.822292', 'ionization_energy': '0.7538706064224243', 'electron_affinity': '-0.2293510138988495', 'bde': '66.927826', 'bde_diff': '4.3128586'}"
+C#CC(O)ON(N=O)C([O])=COC#N,111.16851568222046,"{'max_spin': '0.63913465', 'spin_buried_vol': '43.125248', 'ionization_energy': '2.0245752334594727', 'electron_affinity': '0.516808807849884', 'bde': '69.301216', 'bde_diff': '14.880363'}"
+C[C]1C2=NOC12CO,117.34545577423913,"{'max_spin': '0.4422386', 'spin_buried_vol': '29.311644', 'ionization_energy': '0.8474745154380798', 'electron_affinity': '-0.5219730734825134', 'bde': '99.20341', 'bde_diff': '-8.137375'}"
+[CH]=C1C(=NC(=C)C#C)N1C#C,102.45077815651894,"{'max_spin': '0.7050969', 'spin_buried_vol': '29.98542', 'ionization_energy': '0.9751007556915283', 'electron_affinity': '0.019712194800376892', 'bde': '111.36984', 'bde_diff': '0.0'}"
+[CH]=CN(N)C=O,64.67382760558809,"{'max_spin': '0.826907', 'spin_buried_vol': '27.517076', 'ionization_energy': '1.4389251470565796', 'electron_affinity': '-0.3450552523136139', 'bde': '111.89405', 'bde_diff': '-26.660149'}"
+CN=CCC(O)=C1C2=C1C(C#N)=[C]2,74.52229678630829,"{'max_spin': '0.73245865', 'spin_buried_vol': '36.14523', 'ionization_energy': '0.8266667127609253', 'electron_affinity': '0.6646867394447327', 'bde': '112.0646', 'bde_diff': '-42.770683'}"
+C=C([N]N)N=C(O)OC#CNC,111.25703647306986,"{'max_spin': '0.41168228', 'spin_buried_vol': '31.624218', 'ionization_energy': '0.3853580355644226', 'electron_affinity': '-0.952853262424469', 'bde': '75.385635', 'bde_diff': '5.108055'}"
+C#CC[O],52.91649281978607,"{'max_spin': '0.9064372', 'spin_buried_vol': '23.238354', 'ionization_energy': '2.277719020843506', 'electron_affinity': '0.7812678813934326', 'bde': '104.14689', 'bde_diff': '-21.68917'}"
+[N]=C=C(N)N=N,118.09470573493411,"{'max_spin': '0.55283576', 'spin_buried_vol': '30.004871', 'ionization_energy': '0.827268660068512', 'electron_affinity': '-0.8425695300102234', 'bde': '64.21206', 'bde_diff': '3.6172867'}"
+C1C[N]1,58.93915711130414,"{'max_spin': '0.8880239', 'spin_buried_vol': '24.393724', 'ionization_energy': '0.8055654764175415', 'electron_affinity': '-0.974265992641449', 'bde': '92.66922', 'bde_diff': '11.838852'}"
+C=NC#C[N]O,156.19310969114304,"{'max_spin': '0.38111892', 'spin_buried_vol': '25.249056', 'ionization_energy': '0.8722131848335266', 'electron_affinity': '-0.3628951609134674', 'bde': '65.45828', 'bde_diff': '6.8013535'}"
+[CH]=C1N=C1CN,111.17848459311894,"{'max_spin': '0.58538795', 'spin_buried_vol': '25.200169', 'ionization_energy': '0.6423119902610779', 'electron_affinity': '-0.41795769333839417', 'bde': '109.26162', 'bde_diff': '-38.77147'}"
+[O]NC1CO1,81.68971800804138,"{'max_spin': '0.48672116', 'spin_buried_vol': '31.025776', 'ionization_energy': '1.3257899284362793', 'electron_affinity': '-0.6782938838005066', 'bde': '73.07782', 'bde_diff': '7.212387'}"
+C=C(C=N)C(=C=C=C=C=[N])C1=C(OO)C2(OO1)OO2,137.5663114211389,"{'max_spin': '0.32027566', 'spin_buried_vol': '30.406445', 'ionization_energy': '1.5919021368026733', 'electron_affinity': '-0.00847712904214859', 'bde': '75.22136', 'bde_diff': '10.091034'}"
+N[N]C12C=NC13N(O)NN23,116.17151388951712,"{'max_spin': '0.4125264', 'spin_buried_vol': '40.0788', 'ionization_energy': '0.4248726963996887', 'electron_affinity': '-0.6481265425682068', 'bde': '77.48079', 'bde_diff': '-3.2183304'}"
+COC#CN1NC(=O)C1=C(O)C1(CN)[N]N1ON(O)O,111.90222239494324,"{'max_spin': '0.5980822', 'spin_buried_vol': '41.80633', 'ionization_energy': '0.777259886264801', 'electron_affinity': '-0.06253554672002792', 'bde': '87.14813', 'bde_diff': '-13.800285'}"
+C[CH]C1=CN1,85.11401009559633,"{'max_spin': '0.56211716', 'spin_buried_vol': '28.784163', 'ionization_energy': '-0.18244022130966187', 'electron_affinity': '-1.1964012384414673', 'bde': '77.8827', 'bde_diff': '-13.843254'}"
+C=[C]C(=O)OC#COOC(C)O,87.24989912339619,"{'max_spin': '0.6792135', 'spin_buried_vol': '33.980465', 'ionization_energy': '1.67231285572052', 'electron_affinity': '0.20251896977424622', 'bde': '112.31814', 'bde_diff': '-16.867828'}"
+[N]=C=C=NC(N)(O)N1CO1,162.02651862587248,"{'max_spin': '0.39888397', 'spin_buried_vol': '37.885017', 'ionization_energy': '0.7789691686630249', 'electron_affinity': '-0.4331094026565552', 'bde': '76.82164', 'bde_diff': '26.694847'}"
+C[CH]C=NN=c1c#c1,134.47152936458588,"{'max_spin': '0.45572597', 'spin_buried_vol': '29.865221', 'ionization_energy': '0.8221338987350464', 'electron_affinity': '-0.36620718240737915', 'bde': '82.695305', 'bde_diff': '0.0'}"
+N#CN(NO)N([O])O,120.89448394094194,"{'max_spin': '0.47636205', 'spin_buried_vol': '40.297905', 'ionization_energy': '1.2049627304077148', 'electron_affinity': '0.23773148655891418', 'bde': '75.273415', 'bde_diff': '-0.76179504'}"
+CC=NC(O)=C=C[NH],90.7515698671341,"{'max_spin': '0.5253567', 'spin_buried_vol': '42.019405', 'ionization_energy': '1.4963793754577637', 'electron_affinity': '-0.3285692036151886', 'bde': '87.5919', 'bde_diff': '-9.330238'}"
+C#CN=C(OC#N)ON([O])N1C=N1,109.42806557246617,"{'max_spin': '0.4718146', 'spin_buried_vol': '37.31709', 'ionization_energy': '1.4663283824920654', 'electron_affinity': '0.38977912068367004', 'bde': '76.6128', 'bde_diff': '27.3554'}"
+NNOC=C=C(N)[O],129.70542573928833,"{'max_spin': '0.7071111', 'spin_buried_vol': '40.06098', 'ionization_energy': '1.3326661586761475', 'electron_affinity': '0.006137259304523468', 'bde': '72.19489', 'bde_diff': '1.9948425'}"
+NC(=O)N[O],98.52012479305267,"{'max_spin': '0.502086', 'spin_buried_vol': '23.624424', 'ionization_energy': '1.978007197380066', 'electron_affinity': '-0.22271603345870972', 'bde': '71.6914', 'bde_diff': '16.612198'}"
+NON([O])OON=Nn1on1N=c1oc#cn1-n1[nH]o1,128.6017200265612,"{'max_spin': '0.17490819', 'spin_buried_vol': '33.94437', 'ionization_energy': '0.47804704308509827', 'electron_affinity': '-0.3430784046649933', 'bde': '78.46537', 'bde_diff': '2.161621'}"
+CN(O[N]O)N(C#N)C=O,73.56005280358451,"{'max_spin': '0.7921647', 'spin_buried_vol': '35.909607', 'ionization_energy': '1.2636603116989136', 'electron_affinity': '-0.6801685690879822', 'bde': '77.57882', 'bde_diff': '-3.7284698'}"
+N[N]C1=C(ONO)N=N1,162.94212102890015,"{'max_spin': '0.400285', 'spin_buried_vol': '32.95637', 'ionization_energy': '1.0372405052185059', 'electron_affinity': '-0.1664445698261261', 'bde': '68.408554', 'bde_diff': '3.7861252'}"
+NOC(=O)[C](N)C(N)=O,146.5311276572091,"{'max_spin': '0.3827163', 'spin_buried_vol': '46.27217', 'ionization_energy': '0.5643512010574341', 'electron_affinity': '-0.2834882438182831', 'bde': '72.659935', 'bde_diff': '17.607277'}"
+N[N]NC1=C=CC23N=C(OO2)N3N1,107.67896965571812,"{'max_spin': '0.30079606', 'spin_buried_vol': '33.060307', 'ionization_energy': '-0.26362845301628113', 'electron_affinity': '-1.2837741374969482', 'bde': '72.954025', 'bde_diff': '0.71993256'}"
+N#CN(C#COC1=NC(=N)CO[N]1)C=N,88.95397418737411,"{'max_spin': '0.42837527', 'spin_buried_vol': '35.372738', 'ionization_energy': '2.041588068008423', 'electron_affinity': '0.5664162039756775', 'bde': '92.795845', 'bde_diff': '-3.677719'}"
+NC#CNN(N)[O],101.86955225467682,"{'max_spin': '0.47855604', 'spin_buried_vol': '33.65226', 'ionization_energy': '0.28529438376426697', 'electron_affinity': '-0.45664578676223755', 'bde': '72.28956', 'bde_diff': '-2.530693'}"
+[O]N(C#Cn1nc2c3nn-2nc1OOO3)NCOO,128.71895134449005,"{'max_spin': '0.22048867', 'spin_buried_vol': '30.689812', 'ionization_energy': '1.2408608198165894', 'electron_affinity': '0.19703927636146545', 'bde': '77.7549', 'bde_diff': '5.431633'}"
+CON([N]N1C2=C(O2)C1C#N)NN,107.67364966869357,"{'max_spin': '0.57095724', 'spin_buried_vol': '37.31513', 'ionization_energy': '0.27033543586730957', 'electron_affinity': '-0.20405563712120056', 'bde': '76.9583', 'bde_diff': '-6.263611'}"
+CN1C=NC2=C=C2OON(N([O])C=N)C1,121.24250925438744,"{'max_spin': '0.45158288', 'spin_buried_vol': '29.351162', 'ionization_energy': '0.5183912515640259', 'electron_affinity': '-0.2609911859035492', 'bde': '73.1135', 'bde_diff': '17.211731'}"
+CN=C=C1CN([O])C(=C=N)O1,143.8559050304549,"{'max_spin': '0.38425663', 'spin_buried_vol': '29.27224', 'ionization_energy': '0.5993836522102356', 'electron_affinity': '-0.42299869656562805', 'bde': '74.011635', 'bde_diff': '-6.979805'}"
+C#CC1=C=[C]1,65.53198673895427,"{'max_spin': '0.3468069', 'spin_buried_vol': '26.89643', 'ionization_energy': '1.6209349632263184', 'electron_affinity': '0.6818265318870544', 'bde': '108.00863', 'bde_diff': '16.319862'}"
+[CH]=C=C(O)ONO,66.91325807571413,"{'max_spin': '0.5079067', 'spin_buried_vol': '39.481224', 'ionization_energy': '0.11078298836946487', 'electron_affinity': '-0.7141330242156982', 'bde': '82.57937', 'bde_diff': '-15.378487'}"
+[N]=NCC=NC1=CO1,99.67879527807236,"{'max_spin': '0.45283797', 'spin_buried_vol': '22.320694', 'ionization_energy': '-0.08022787421941757', 'electron_affinity': '-1.3636122941970825', 'bde': '63.695835', 'bde_diff': '12.615543'}"
+N#CC(=N[N]N=O)NO,106.71904001917159,"{'max_spin': '0.25336838', 'spin_buried_vol': '40.406036', 'ionization_energy': '1.2690681219100952', 'electron_affinity': '0.8414543867111206', 'bde': '76.96491', 'bde_diff': '-6.26445'}"
+CC1(C=O)[C]=C1C1=NO1,94.79187083244324,"{'max_spin': '0.40402663', 'spin_buried_vol': '39.993202', 'ionization_energy': '2.283263921737671', 'electron_affinity': '0.8721030354499817', 'bde': '109.72047', 'bde_diff': '-20.453865'}"
+[CH2]c1c(OO)c2n3cnn(c13)N=C2,94.66339260339737,"{'max_spin': '0.30582044', 'spin_buried_vol': '34.954414', 'ionization_energy': '0.12372643500566483', 'electron_affinity': '-1.1008371114730835', 'bde': '90.861916', 'bde_diff': '-6.2456894'}"
+C[CH]N(C=NC)OC12ON=CN=NC(=NN=C1C#N)O2,68.19727132150105,"{'max_spin': '0.63760763', 'spin_buried_vol': '41.07783', 'ionization_energy': '0.35066500306129456', 'electron_affinity': '-0.593843400478363', 'bde': '91.00349', 'bde_diff': '-3.8207855'}"
+NNC1=C(C=O)[C]2CC2NC2=C(O2)O1,80.39483845233917,"{'max_spin': '0.19774288', 'spin_buried_vol': '40.281982', 'ionization_energy': '-0.1328170895576477', 'electron_affinity': '-0.8008224368095398', 'bde': '99.269394', 'bde_diff': '-26.3928'}"
+C=N[N]C#CCC=O,123.67120939493181,"{'max_spin': '0.32634518', 'spin_buried_vol': '32.314842', 'ionization_energy': '0.7240973114967346', 'electron_affinity': '0.08317024260759354', 'bde': '81.28703', 'bde_diff': '-3.5060043'}"
+CC1=NC(OC#N)=C(N=O)N=C(C(N)=C=N)[C]=N1,135.2920089427914,"{'max_spin': '0.3189796', 'spin_buried_vol': '44.283092', 'ionization_energy': '0.9699102640151978', 'electron_affinity': '0.021636568009853363', 'bde': '104.34487', 'bde_diff': '-44.666836'}"
+OC1(O)[C]=CCC=C2C#CN(C2)O1,141.01216260024478,"{'max_spin': '0.42008132', 'spin_buried_vol': '43.95223', 'ionization_energy': '1.020202398300171', 'electron_affinity': '-0.44806933403015137', 'bde': '112.78116', 'bde_diff': '-39.549294'}"
+CN1C=C=C[N]1,68.6741030216217,"{'max_spin': '0.7782124', 'spin_buried_vol': '32.584724', 'ionization_energy': '-0.040584977716207504', 'electron_affinity': '-1.2218416929244995', 'bde': '51.20345', 'bde_diff': '35.54565'}"
+C1=NC1=C1[N]ON1,131.67244148254395,"{'max_spin': '0.4609108', 'spin_buried_vol': '29.717981', 'ionization_energy': '0.7346287965774536', 'electron_affinity': '-0.8118539452552795', 'bde': '67.53737', 'bde_diff': '0.0'}"
+C=C1[CH]O1,109.69038201229912,"{'max_spin': '0.77585566', 'spin_buried_vol': '25.87018', 'ionization_energy': '0.715721845626831', 'electron_affinity': '-0.3786660134792328', 'bde': '102.381424', 'bde_diff': '0.0'}"
+N#CC([N]N)=NO,135.85965860741481,"{'max_spin': '0.35820165', 'spin_buried_vol': '34.201923', 'ionization_energy': '0.9638187885284424', 'electron_affinity': '-0.5501863360404968', 'bde': '80.01469', 'bde_diff': '0.3467636'}"
+[CH2]NC(=O)N=C=O,62.87319731712341,"{'max_spin': '0.7799798', 'spin_buried_vol': '26.872189', 'ionization_energy': '0.15280291438102722', 'electron_affinity': '-1.339453101158142', 'bde': '93.03809', 'bde_diff': '0.0'}"
+CN(O)NN=C[O],123.53408296619143,"{'max_spin': '0.4466681', 'spin_buried_vol': '40.288776', 'ionization_energy': '0.8850223422050476', 'electron_affinity': '0.26459869742393494', 'bde': '74.54659', 'bde_diff': '-2.653061'}"
+CC1[C]2C=C3OC31CC(N)=NC2,103.17226743698122,"{'max_spin': '0.54370236', 'spin_buried_vol': '47.110268', 'ionization_energy': '0.12100175023078918', 'electron_affinity': '-1.1009860038757324', 'bde': '81.1341', 'bde_diff': '2.5746307'}"
+N#CC(C#C[O])C1=C=C1ONN,122.43120973450797,"{'max_spin': '0.5903788', 'spin_buried_vol': '34.017075', 'ionization_energy': '0.5507087111473083', 'electron_affinity': '-0.04797833412885666', 'bde': '70.81788', 'bde_diff': '-2.5028381'}"
+N=C=C[O],131.61536967754364,"{'max_spin': '0.58565384', 'spin_buried_vol': '21.954762', 'ionization_energy': '1.0598033666610718', 'electron_affinity': '-0.36113715171813965', 'bde': '79.61512', 'bde_diff': '-13.453476'}"
+C=C1[C]=NC1=NN,100.76546553203038,"{'max_spin': '0.6736663', 'spin_buried_vol': '32.41031', 'ionization_energy': '0.752689778804779', 'electron_affinity': '-0.14966928958892822', 'bde': '108.25071', 'bde_diff': '-25.209145'}"
+NN(O)C=CC1([O])C=N1,88.56064516305923,"{'max_spin': '0.35902044', 'spin_buried_vol': '31.511667', 'ionization_energy': '0.7870901823043823', 'electron_affinity': '0.34994763135910034', 'bde': '91.28153', 'bde_diff': '-17.28154'}"
+CN[N]C(C)=O,162.79333466291428,"{'max_spin': '0.43694153', 'spin_buried_vol': '34.782394', 'ionization_energy': '0.8195812106132507', 'electron_affinity': '-0.3821735084056854', 'bde': '76.70453', 'bde_diff': '5.3412704'}"
+[CH2]C(=NC#CC(=C=NC(=N)NN=C)N(C#N)N=O)ON,126.40821888617106,"{'max_spin': '0.31383464', 'spin_buried_vol': '30.168444', 'ionization_energy': '1.2053059339523315', 'electron_affinity': '0.0033613070845603943', 'bde': '93.51762', 'bde_diff': '-5.6469727'}"
+O[N]CC=NC(=C1C=COO1)N(O)O,80.188622713089,"{'max_spin': '0.6853746', 'spin_buried_vol': '29.34276', 'ionization_energy': '0.3774420917034149', 'electron_affinity': '-0.797544538974762', 'bde': '80.63611', 'bde_diff': '-12.273415'}"
+CCC=C(O)[N]O,109.91004215819494,"{'max_spin': '0.36443296', 'spin_buried_vol': '43.999004', 'ionization_energy': '1.2314282655715942', 'electron_affinity': '-0.6765576004981995', 'bde': '71.17409', 'bde_diff': '-1.7690964'}"
+N=[C]C#CN1OOC2=C=C21,48.35623574256897,"{'max_spin': '0.61225784', 'spin_buried_vol': '28.969128', 'ionization_energy': '-0.37533333897590637', 'electron_affinity': '-0.6263962388038635', 'bde': '90.43855', 'bde_diff': '0.5002899'}"
+CC(N)=NN[O],110.67553007602692,"{'max_spin': '0.4230835', 'spin_buried_vol': '30.342163', 'ionization_energy': '0.3972170650959015', 'electron_affinity': '-0.8154976963996887', 'bde': '70.36486', 'bde_diff': '5.0849075'}"
+C[CH]C#CO,76.65701818466187,"{'max_spin': '0.59155965', 'spin_buried_vol': '31.235', 'ionization_energy': '0.2963402271270752', 'electron_affinity': '-0.8641194701194763', 'bde': '87.31159', 'bde_diff': '-17.833908'}"
+N#C[C]=C(OO)C1=NOC1O,66.76057612895966,"{'max_spin': '0.53565365', 'spin_buried_vol': '43.54326', 'ionization_energy': '2.6580421924591064', 'electron_affinity': '0.61317378282547', 'bde': '108.83308', 'bde_diff': '-26.751755'}"
+[O]C#CN=CN=O,104.84999686479568,"{'max_spin': '0.41813764', 'spin_buried_vol': '32.431736', 'ionization_energy': '1.8319180011749268', 'electron_affinity': '0.5980157852172852', 'bde': '61.55337', 'bde_diff': '32.41287'}"
+[O]N(O)C=O,113.01058069297247,"{'max_spin': '0.39885175', 'spin_buried_vol': '27.273258', 'ionization_energy': '1.69028902053833', 'electron_affinity': '0.2636541724205017', 'bde': '74.313866', 'bde_diff': '0.0'}"
+CNN=C=C(N)[C](C)ON=NC#N,76.52023559808731,"{'max_spin': '0.6255531', 'spin_buried_vol': '47.699696', 'ionization_energy': '0.1661110818386078', 'electron_affinity': '-0.8114720582962036', 'bde': '86.00828', 'bde_diff': '-4.2470016'}"
+[NH]N=C=C=C1C(=O)c2c1c2=O,92.50831660202572,"{'max_spin': '0.39214927', 'spin_buried_vol': '21.32055', 'ionization_energy': '0.8962488770484924', 'electron_affinity': '0.16924452781677246', 'bde': '84.042496', 'bde_diff': '0.0'}"
+N=C=CONC#CN([O])OO,143.7244061848947,"{'max_spin': '0.39184126', 'spin_buried_vol': '31.27953', 'ionization_energy': '0.9235621094703674', 'electron_affinity': '-0.025449328124523163', 'bde': '73.30143', 'bde_diff': '-7.033989'}"
+CON=C=CC(=O)N=[N],90.51967215538025,"{'max_spin': '0.6533147', 'spin_buried_vol': '23.185408', 'ionization_energy': '0.8589133024215698', 'electron_affinity': '-1.0567926168441772', 'bde': '64.297516', 'bde_diff': '33.433784'}"
+N=NN=C=N[O],68.35023415088656,"{'max_spin': '0.5151796', 'spin_buried_vol': '18.878138', 'ionization_energy': '2.1265130043029785', 'electron_affinity': '0.56745445728302', 'bde': '83.27171', 'bde_diff': '-11.553474'}"
+[NH]C(=O)N=c1nn1,67.65856510400772,"{'max_spin': '0.34471795', 'spin_buried_vol': '34.894463', 'ionization_energy': '1.6945164203643799', 'electron_affinity': '0.940751850605011', 'bde': '113.90193', 'bde_diff': '0.0'}"
+CCN(C#CN=C(N=O)N1NON1)N(C#N)NON[NH],103.94243690797262,"{'max_spin': '0.36909285', 'spin_buried_vol': '24.139349', 'ionization_energy': '0.51003497838974', 'electron_affinity': '-0.5912069082260132', 'bde': '81.03803', 'bde_diff': '-8.178909'}"
+[CH]=NN(O)OC1=C=NC2=C1OC(O)(C(N)=O)O2,102.22238315854753,"{'max_spin': '0.66617167', 'spin_buried_vol': '38.43848', 'ionization_energy': '0.5895298719406128', 'electron_affinity': '-0.18973121047019958', 'bde': '104.21627', 'bde_diff': '-30.68335'}"
+[N]=NC(=N)O,85.7547458410263,"{'max_spin': '0.73543483', 'spin_buried_vol': '22.526487', 'ionization_energy': '0.7988724708557129', 'electron_affinity': '-1.2923840284347534', 'bde': '65.21738', 'bde_diff': '36.86728'}"
+CONOC1=C(N=[C]C#N)C#C1,111.44142728192466,"{'max_spin': '0.3989005', 'spin_buried_vol': '34.235424', 'ionization_energy': '0.5900762677192688', 'electron_affinity': '0.07445594668388367', 'bde': '96.5816', 'bde_diff': '-22.204124'}"
+CC=CCC1=C2OC3=C([N]C3=O)OC(=O)N(OON1)O2,59.960403510502395,"{'max_spin': '0.47279894', 'spin_buried_vol': '33.40361', 'ionization_energy': '1.3148304224014282', 'electron_affinity': '0.9797744154930115', 'bde': '83.528206', 'bde_diff': '-15.581108'}"
+NON=N[C]1N=C=CC2=C3OC2(OC3=NN=O)N1O,134.35146177666527,"{'max_spin': '0.7373351', 'spin_buried_vol': '35.044987', 'ionization_energy': '0.6195595860481262', 'electron_affinity': '-0.3680572211742401', 'bde': '70.7114', 'bde_diff': '6.073448'}"
+O=C=C=C=C1C2=C1C(=NC1=C(N=O)O1)[N]2,82.53670156002045,"{'max_spin': '0.62480384', 'spin_buried_vol': '38.776894', 'ionization_energy': '1.523496389389038', 'electron_affinity': '0.7698709964752197', 'bde': '70.32258', 'bde_diff': '30.0'}"
+[NH]N=NN=NN1N=C2OON=NC3=C4C5=NC(=C41)C25O3,98.4796751311847,"{'max_spin': '0.2165561', 'spin_buried_vol': '47.48832', 'ionization_energy': '1.2063544988632202', 'electron_affinity': '0.3351442813873291', 'bde': '89.927475', 'bde_diff': '0.0'}"
+N=NC1(C(=O)O)[N]C1=N,84.50270223617554,"{'max_spin': '0.59171605', 'spin_buried_vol': '39.088505', 'ionization_energy': '1.7388427257537842', 'electron_affinity': '0.5042641162872314', 'bde': '86.18036', 'bde_diff': '-20.393105'}"
+CC#CN1[N]N=NN(C#N)C(=O)ONC1=O,111.89114704728128,"{'max_spin': '0.24530236', 'spin_buried_vol': '36.676006', 'ionization_energy': '1.8596848249435425', 'electron_affinity': '0.32978978753089905', 'bde': '80.005264', 'bde_diff': '10.848824'}"
+C=C(O)C([O])=O,68.95748126506805,"{'max_spin': '0.68826157', 'spin_buried_vol': '28.37056', 'ionization_energy': '2.933563470840454', 'electron_affinity': '1.7493139505386353', 'bde': '110.9172', 'bde_diff': '-24.146835'}"
+C=C=C=C1CC(C)C(=O)N1[O],123.37609157604831,"{'max_spin': '0.45902246', 'spin_buried_vol': '31.90702', 'ionization_energy': '1.6741788387298584', 'electron_affinity': '0.062296293675899506', 'bde': '78.67226', 'bde_diff': '4.0925674'}"
+C=C1N([O])N1O,76.56667602062227,"{'max_spin': '0.5585156', 'spin_buried_vol': '27.542793', 'ionization_energy': '1.8929940462112427', 'electron_affinity': '0.3819989562034607', 'bde': '82.81342', 'bde_diff': '0.0'}"
+N=NN([N]C#COO)C(O)O,152.13652704868997,"{'max_spin': '0.41888058', 'spin_buried_vol': '43.955063', 'ionization_energy': '1.1286580562591553', 'electron_affinity': '0.10880742222070694', 'bde': '77.44421', 'bde_diff': '2.5004883'}"
+C=CN(O)NN=C(N)[N]N,102.61493809734071,"{'max_spin': '0.40138474', 'spin_buried_vol': '33.3768', 'ionization_energy': '0.22612524032592773', 'electron_affinity': '-0.7907435894012451', 'bde': '73.34909', 'bde_diff': '-1.4143143'}"
+N#Cc1[c]ncc2c1N2C(=O)C(=O)OON1C#COO1,98.88336098194122,"{'max_spin': '0.30475992', 'spin_buried_vol': '39.121357', 'ionization_energy': '1.8382967710494995', 'electron_affinity': '0.0070333704352378845', 'bde': '107.38044', 'bde_diff': '-0.15724182'}"
+CO[C]1C2ON3C#CC3=C3C(=O)C132,121.63495263670173,"{'max_spin': '0.33563077', 'spin_buried_vol': '42.449863', 'ionization_energy': '0.7051225900650024', 'electron_affinity': '0.12097813934087753', 'bde': '101.36544', 'bde_diff': '-5.601204'}"
+CC1C2=C(CC[N]O2)N2N=C(C2=N)C2=NC13ON3C#C2,143.01727099929536,"{'max_spin': '0.41930172', 'spin_buried_vol': '38.235767', 'ionization_energy': '1.0997215509414673', 'electron_affinity': '-0.3667454421520233', 'bde': '82.66601', 'bde_diff': '-2.9592133'}"
+[CH]=CC#CN1C2=C(ON(O)N=O)C(N=O)(NON)N1O2,98.58146497181482,"{'max_spin': '0.65495276', 'spin_buried_vol': '24.445066', 'ionization_energy': '1.252415657043457', 'electron_affinity': '-0.2005631923675537', 'bde': '111.231026', 'bde_diff': '-36.185226'}"
+COC1=C2OC23C(=NC([N]O)=C=NC(C2=NO2)=C3O)O1,160.99162581137247,"{'max_spin': '0.33703944', 'spin_buried_vol': '41.185497', 'ionization_energy': '1.2078577280044556', 'electron_affinity': '-0.07082996517419815', 'bde': '74.092865', 'bde_diff': '-6.4169006'}"
+CN1N[CH]C=C2ON3N=C=CN1OC(=O)ON(C)N2N3,68.96712279319765,"{'max_spin': '0.5785638', 'spin_buried_vol': '39.64771', 'ionization_energy': '-0.5206658840179443', 'electron_affinity': '-1.1535946130752563', 'bde': '81.13397', 'bde_diff': '-12.544571'}"
+OC1=C=[C]1,97.19136202335358,"{'max_spin': '0.5502555', 'spin_buried_vol': '24.704136', 'ionization_energy': '0.630026638507843', 'electron_affinity': '-0.16861096024513245', 'bde': '103.80365', 'bde_diff': '-35.19245'}"
+C#CNN([NH])O,49.22618448734285,"{'max_spin': '0.6995856', 'spin_buried_vol': '26.282501', 'ionization_energy': '0.2378322035074234', 'electron_affinity': '-0.6255634427070618', 'bde': '81.22054', 'bde_diff': '-8.800507'}"
+[N]=C=C1NN1,97.5210415465491,"{'max_spin': '0.57716185', 'spin_buried_vol': '32.347584', 'ionization_energy': '1.1975693702697754', 'electron_affinity': '-0.5886167287826538', 'bde': '73.16814', 'bde_diff': '1.0589905'}"
+C#CN=NO[N]O,60.81362087385996,"{'max_spin': '0.78810465', 'spin_buried_vol': '26.532885', 'ionization_energy': '1.3115568161010742', 'electron_affinity': '-0.7766551375389099', 'bde': '77.16307', 'bde_diff': '-3.5475922'}"
+C1=NOCN[N]1,135.77419883012772,"{'max_spin': '0.34999332', 'spin_buried_vol': '31.955105', 'ionization_energy': '0.8443446755409241', 'electron_affinity': '-0.7303189039230347', 'bde': '77.64833', 'bde_diff': '0.18595886'}"
+NNN([O])C#CNO,144.49404378448213,"{'max_spin': '0.39875233', 'spin_buried_vol': '37.180122', 'ionization_energy': '0.7315201759338379', 'electron_affinity': '-0.17282751202583313', 'bde': '75.53326', 'bde_diff': '-4.4541245'}"
+C[C](N=CN)C(=O)O,96.64122211933137,"{'max_spin': '0.47722763', 'spin_buried_vol': '45.637405', 'ionization_energy': '-0.12387936562299728', 'electron_affinity': '-0.7319774031639099', 'bde': '76.702614', 'bde_diff': '22.075043'}"
+CCC=C([N]C)NN,101.64530779634202,"{'max_spin': '0.41543704', 'spin_buried_vol': '51.182194', 'ionization_energy': '1.1184736490249634', 'electron_affinity': '-0.8877803087234497', 'bde': '85.85196', 'bde_diff': '-7.5172195'}"
+O=C[CH]C1=C=CN1,115.31454873085022,"{'max_spin': '0.8507737', 'spin_buried_vol': '32.853233', 'ionization_energy': '0.6610240340232849', 'electron_affinity': '-0.1580372154712677', 'bde': '70.01364', 'bde_diff': '0.0'}"
+[O]C=C(C=O)C(=O)C=O,98.55950403213501,"{'max_spin': '0.5228126', 'spin_buried_vol': '49.700134', 'ionization_energy': '2.860867738723755', 'electron_affinity': '1.6591795682907104', 'bde': '100.58517', 'bde_diff': '-18.64447'}"
+CN(O)C#CN([O])C=N,142.6709425598383,"{'max_spin': '0.4060652', 'spin_buried_vol': '29.722294', 'ionization_energy': '1.102770209312439', 'electron_affinity': '0.06715776771306992', 'bde': '78.26165', 'bde_diff': '-8.054642'}"
+C#CN1O[N]C2=C=C21,79.16946331092288,"{'max_spin': '0.5437444', 'spin_buried_vol': '29.728277', 'ionization_energy': '0.24327746033668518', 'electron_affinity': '-0.5769107341766357', 'bde': '62.63169', 'bde_diff': '59.325806'}"
+C=C([N]OOO)C(=O)O,87.4308080673218,"{'max_spin': '0.49997568', 'spin_buried_vol': '32.188236', 'ionization_energy': '2.1176140308380127', 'electron_affinity': '0.05796659737825394', 'bde': '81.93564', 'bde_diff': '4.3739395'}"
+NC#CN(C#COO)N[O],152.14464212315423,"{'max_spin': '0.40615368', 'spin_buried_vol': '25.82103', 'ionization_energy': '0.909747302532196', 'electron_affinity': '-0.17547813057899475', 'bde': '72.7401', 'bde_diff': '6.7069855'}"
+N#CC1(C([CH]O)=NN)C=C1,124.26950967311859,"{'max_spin': '0.3209532', 'spin_buried_vol': '40.31717', 'ionization_energy': '0.08256762474775314', 'electron_affinity': '-1.322338581085205', 'bde': '72.11354', 'bde_diff': '0.0'}"
+N#CC(=C=C1[N]ON1O)C#N,112.68212131517274,"{'max_spin': '0.7217112', 'spin_buried_vol': '29.99471', 'ionization_energy': '1.5442310571670532', 'electron_affinity': '-0.09722121059894562', 'bde': '73.62322', 'bde_diff': '-4.0539627'}"
+NOC(=O)OC1=C=C([O])N1,102.6975804737636,"{'max_spin': '0.9045117', 'spin_buried_vol': '34.27587', 'ionization_energy': '1.2987388372421265', 'electron_affinity': '0.18053805828094482', 'bde': '62.571', 'bde_diff': '2.4515457'}"
+[CH]=NON1OC2OC21N,59.208521485328674,"{'max_spin': '0.761491', 'spin_buried_vol': '22.283072', 'ionization_energy': '0.2497844099998474', 'electron_affinity': '-0.15127816796302795', 'bde': '107.440315', 'bde_diff': '-3.979332'}"
+C=C(N)C1(N)C=C([NH])C1,76.82546705859048,"{'max_spin': '0.5928766', 'spin_buried_vol': '47.60516', 'ionization_energy': '1.4565423727035522', 'electron_affinity': '-0.5339347124099731', 'bde': '89.874695', 'bde_diff': '0.0'}"
+C=C1N=C(N(N)O)N1[O],153.21631794316426,"{'max_spin': '0.4723782', 'spin_buried_vol': '41.596935', 'ionization_energy': '1.2211092710494995', 'electron_affinity': '-0.04179015010595322', 'bde': '75.37208', 'bde_diff': '0.31938934'}"
+O=C1C2C3([N]N3)NC12O,70.13681052412304,"{'max_spin': '0.7077632', 'spin_buried_vol': '28.838133', 'ionization_energy': '1.1172963380813599', 'electron_affinity': '-0.649663507938385', 'bde': '85.0577', 'bde_diff': '0.0'}"
+CC(=C[O])N(O)NC(=O)C=O,137.57315373420715,"{'max_spin': '0.30054796', 'spin_buried_vol': '27.600552', 'ionization_energy': '0.6187517642974854', 'electron_affinity': '0.030052877962589264', 'bde': '70.493706', 'bde_diff': '-0.20368958'}"
+O[CH]C1=C(O)O1,86.63424161395858,"{'max_spin': '0.52069056', 'spin_buried_vol': '31.370707', 'ionization_energy': '0.05284205451607704', 'electron_affinity': '-0.892792284488678', 'bde': '76.76721', 'bde_diff': '0.0'}"
+N=C=N[N]O,62.67374753952027,"{'max_spin': '0.725168', 'spin_buried_vol': '25.29275', 'ionization_energy': '1.1786036491394043', 'electron_affinity': '-0.7178281545639038', 'bde': '80.97415', 'bde_diff': '-8.195175'}"
+C1#COO[N]1,101.73376244306567,"{'max_spin': '0.3251461', 'spin_buried_vol': '30.260384', 'ionization_energy': '1.5745292901992798', 'electron_affinity': '-0.2581824064254761', 'bde': '79.938484', 'bde_diff': '30.0'}"
+C[N]N1C2C(C#N)=NN1N2NN,116.50898291383471,"{'max_spin': '0.59619504', 'spin_buried_vol': '38.361748', 'ionization_energy': '0.5594115853309631', 'electron_affinity': '-0.5829116702079773', 'bde': '80.54004', 'bde_diff': '-7.0127335'}"
+CC#CN(C#COn1oo1)N(N)[O],127.91058580364499,"{'max_spin': '0.256177', 'spin_buried_vol': '38.791443', 'ionization_energy': '0.4013279378414154', 'electron_affinity': '-0.3245161771774292', 'bde': '72.43514', 'bde_diff': '11.32711'}"
+NN1C(O)=C[C]=C(N(O)O)N1O,85.70466225487846,"{'max_spin': '0.6624721', 'spin_buried_vol': '44.029587', 'ionization_energy': '-0.42344364523887634', 'electron_affinity': '-0.3852123022079468', 'bde': '111.11501', 'bde_diff': '-48.793217'}"
+C1#CN2[C]3C(=NC1)NON=C32,101.29165824822017,"{'max_spin': '0.3647355', 'spin_buried_vol': '43.181885', 'ionization_energy': '0.6576836109161377', 'electron_affinity': '0.30409887433052063', 'bde': '99.05618', 'bde_diff': '-26.037682'}"
+C=C=C(N)N([O])O,157.00817742518015,"{'max_spin': '0.40646783', 'spin_buried_vol': '30.577717', 'ionization_energy': '0.7030359506607056', 'electron_affinity': '-0.3933647572994232', 'bde': '69.52318', 'bde_diff': '0.0'}"
+CN(ON[O])C(=C=C1OO1)C1=C=NN1,169.61868226528168,"{'max_spin': '0.29785234', 'spin_buried_vol': '34.5113', 'ionization_energy': '0.8721121549606323', 'electron_affinity': '-0.36900925636291504', 'bde': '73.65616', 'bde_diff': '3.1814575'}"
+C=CC(=O)[N]N=N,92.90829521417618,"{'max_spin': '0.35143706', 'spin_buried_vol': '35.48015', 'ionization_energy': '0.7390449047088623', 'electron_affinity': '1.0043591260910034', 'bde': '100.06351', 'bde_diff': '-24.904404'}"
+NNC(O)([N]O)C1=C(O)N=N1,86.53619384765625,"{'max_spin': '0.59477806', 'spin_buried_vol': '41.275097', 'ionization_energy': '1.6702162027359009', 'electron_affinity': '-0.25755107402801514', 'bde': '85.40324', 'bde_diff': '-25.6114'}"
+C=NC(N)(N)[N]O,50.93634939193727,"{'max_spin': '0.8117249', 'spin_buried_vol': '41.43354', 'ionization_energy': '1.3389010429382324', 'electron_affinity': '-1.0145413875579834', 'bde': '83.309586', 'bde_diff': '-9.536659'}"
+CN=C(C)[N]C=N,72.29456275701523,"{'max_spin': '0.2815223', 'spin_buried_vol': '36.370678', 'ionization_energy': '2.4595859050750732', 'electron_affinity': '0.506370484828949', 'bde': '99.813934', 'bde_diff': '-14.0091095'}"
+O=C=c1on(N2O[C]3N=C32)c(=C=O)c1=O,77.56079959869385,"{'max_spin': '0.51211977', 'spin_buried_vol': '28.166788', 'ionization_energy': '0.30082735419273376', 'electron_affinity': '-0.3664453327655792', 'bde': '95.86239', 'bde_diff': '30.0'}"
+C=N[N]NC#CC,97.15159298692433,"{'max_spin': '0.43103823', 'spin_buried_vol': '32.916885', 'ionization_energy': '0.3005470335483551', 'electron_affinity': '-0.7472109794616699', 'bde': '78.48808', 'bde_diff': '-6.201782'}"
+C=C(C)C12C#CC1(N(N)N[O])C=C2,114.28457800831114,"{'max_spin': '0.42553297', 'spin_buried_vol': '52.282276', 'ionization_energy': '0.1356760859489441', 'electron_affinity': '-0.5393964648246765', 'bde': '71.259224', 'bde_diff': '4.429741'}"
+C1NO[N]O1,84.25833691869462,"{'max_spin': '0.7031349', 'spin_buried_vol': '28.950352', 'ionization_energy': '1.1723291873931885', 'electron_affinity': '-0.8502650856971741', 'bde': '68.61419', 'bde_diff': '13.687782'}"
+C#CN=C(N[O])NO,108.70857213224684,"{'max_spin': '0.31380785', 'spin_buried_vol': '24.71634', 'ionization_energy': '1.8025606870651245', 'electron_affinity': '-0.38629549741744995', 'bde': '72.24755', 'bde_diff': '0.0'}"
+[O]N1N=CC1=O,102.11778128147125,"{'max_spin': '0.47191542', 'spin_buried_vol': '25.713552', 'ionization_energy': '2.2743101119995117', 'electron_affinity': '0.6912917494773865', 'bde': '74.88616', 'bde_diff': '36.138565'}"
+C#CC1=NOC12C=NC(=C)[C]1C=C2NO1,100.89321926874776,"{'max_spin': '0.3568353', 'spin_buried_vol': '46.067577', 'ionization_energy': '-0.11378861218690872', 'electron_affinity': '-1.100337028503418', 'bde': '80.23769', 'bde_diff': '-9.849052'}"
+CN=C[O],51.74033851282936,"{'max_spin': '0.75532293', 'spin_buried_vol': '29.690226', 'ionization_energy': '2.5688414573669434', 'electron_affinity': '0.8437932133674622', 'bde': '94.23481', 'bde_diff': '-5.298935'}"
+CN=C=C[O],122.19122251442502,"{'max_spin': '0.54182905', 'spin_buried_vol': '21.917994', 'ionization_energy': '0.8462896943092346', 'electron_affinity': '-0.1767846941947937', 'bde': '80.02869', 'bde_diff': '8.753349'}"
+CN1N=C(N)C12N=[C]N2,118.26422667503357,"{'max_spin': '0.78300107', 'spin_buried_vol': '32.41428', 'ionization_energy': '0.8744721412658691', 'electron_affinity': '-0.28571727871894836', 'bde': '105.99046', 'bde_diff': '-13.5961685'}"
+CC(=C=[N])ON(O)N(O)C#N,136.29216132845195,"{'max_spin': '0.58957326', 'spin_buried_vol': '46.117958', 'ionization_energy': '1.1481369733810425', 'electron_affinity': '-0.5184829831123352', 'bde': '64.05892', 'bde_diff': '13.298325'}"
+NC1=NC1=C1C=C([O])CON=C=NC#CC1=NO,116.92451012134552,"{'max_spin': '0.8449287', 'spin_buried_vol': '34.170944', 'ionization_energy': '0.7366917133331299', 'electron_affinity': '-0.12381885200738907', 'bde': '74.13442', 'bde_diff': '0.11854553'}"
+C=C=C(NON(C)N=[N])ON=N,92.36984169483185,"{'max_spin': '0.7481851', 'spin_buried_vol': '29.779097', 'ionization_energy': '0.6453238725662231', 'electron_affinity': '-1.2701162099838257', 'bde': '73.83481', 'bde_diff': '-1.1090546'}"
+[CH2]CN1C#CC2=CC1=N2,85.98504167795181,"{'max_spin': '0.45654604', 'spin_buried_vol': '33.812344', 'ionization_energy': '1.0593757629394531', 'electron_affinity': '-1.0792522430419922', 'bde': '101.13897', 'bde_diff': '-8.724182'}"
+N#CN(CO)N[N]N=O,81.29084295034409,"{'max_spin': '0.39738348', 'spin_buried_vol': '26.160017', 'ionization_energy': '1.5916165113449097', 'electron_affinity': '0.7768037915229797', 'bde': '76.530594', 'bde_diff': '3.2168121'}"
+CC(=CO)CO[N]O,89.21151208877563,"{'max_spin': '0.77688575', 'spin_buried_vol': '28.0558', 'ionization_energy': '0.8874738216400146', 'electron_affinity': '-1.2331339120864868', 'bde': '75.07891', 'bde_diff': '-2.159813'}"
+CN1[CH]N=C1N,48.41857290267944,"{'max_spin': '0.7033551', 'spin_buried_vol': '33.586327', 'ionization_energy': '-1.160760760307312', 'electron_affinity': '-1.5839369297027588', 'bde': '91.89216', 'bde_diff': '-0.85396576'}"
+[CH]=NON=C1C(ON=c2c#coo2)=CC1O,76.72762967858995,"{'max_spin': '0.47281456', 'spin_buried_vol': '21.775648', 'ionization_energy': '0.4168652892112732', 'electron_affinity': '-0.36781641840934753', 'bde': '107.04984', 'bde_diff': '-30.864365'}"
+N#CC(=NN)C1=CONN(N=O)C1=C1C#CN1[O],143.96335159880775,"{'max_spin': '0.28740126', 'spin_buried_vol': '32.172974', 'ionization_energy': '0.6253066062927246', 'electron_affinity': '-0.26885750889778137', 'bde': '68.22503', 'bde_diff': '3.1918259'}"
+N=C[N]C1=CC(O)=N1,103.69382935762407,"{'max_spin': '0.36344942', 'spin_buried_vol': '35.599144', 'ionization_energy': '1.8879659175872803', 'electron_affinity': '0.5213667750358582', 'bde': '80.32876', 'bde_diff': '-1.2847137'}"
+[CH2]N1NN(C=C)C=C(C)C1=O,73.98580995627812,"{'max_spin': '0.5279917', 'spin_buried_vol': '33.04014', 'ionization_energy': '-0.19763612747192383', 'electron_affinity': '-1.2428585290908813', 'bde': '92.28339', 'bde_diff': '-27.329086'}"
+NC(N=C([O])C1C#C1)OO,130.47204653492994,"{'max_spin': '0.4618523', 'spin_buried_vol': '38.774914', 'ionization_energy': '1.060880184173584', 'electron_affinity': '0.03950919955968857', 'bde': '101.01273', 'bde_diff': '-16.454132'}"
+NON[N]OC(O)=C=C=C1C#C1,87.92440103420189,"{'max_spin': '0.5464288', 'spin_buried_vol': '37.935913', 'ionization_energy': '0.08240530639886856', 'electron_affinity': '-0.8224873542785645', 'bde': '72.725204', 'bde_diff': '-12.514595'}"
+CC1=NONCC=C(C=N[O])O1,82.84367744411743,"{'max_spin': '0.46492797', 'spin_buried_vol': '23.364258', 'ionization_energy': '1.436389446258545', 'electron_affinity': '0.2971326410770416', 'bde': '81.83123', 'bde_diff': '-7.0107193'}"
+C=C1C#CN(C=O)[N]1,137.26690736838748,"{'max_spin': '0.34799606', 'spin_buried_vol': '38.867317', 'ionization_energy': '1.3209635019302368', 'electron_affinity': '-0.3482421636581421', 'bde': '69.293304', 'bde_diff': '26.074821'}"
+CNOOCC(=C=O)[N]N=N,107.64718794822693,"{'max_spin': '0.4099477', 'spin_buried_vol': '38.545002', 'ionization_energy': '0.7678184509277344', 'electron_affinity': '0.18040400743484497', 'bde': '89.582825', 'bde_diff': '-15.115097'}"
+[C]#CC=C1N(N=O)C#CN2NC(N)N(C(N=C)=NN)N12,78.14021761928285,"{'max_spin': '0.31276968', 'spin_buried_vol': '25.722332', 'ionization_energy': '1.148140549659729', 'electron_affinity': '0.5631001591682434', 'bde': '113.33251', 'bde_diff': '-33.994164'}"
+[CH]=C=C(O)N(C=O)N(NC1=NC=C1)OC1=NO1,147.82334564839093,"{'max_spin': '0.24046792', 'spin_buried_vol': '49.086197', 'ionization_energy': '0.5988410115242004', 'electron_affinity': '-0.5361579656600952', 'bde': '82.2548', 'bde_diff': '-9.241547'}"
+[NH]ON=C(ON)N(O)ON,32.111910700798035,"{'max_spin': '0.79023844', 'spin_buried_vol': '21.623833', 'ionization_energy': '1.7472277879714966', 'electron_affinity': '-0.9322106242179871', 'bde': '84.208374', 'bde_diff': '-13.649269'}"
+C[N]C#CN,111.50293276139668,"{'max_spin': '0.5514934', 'spin_buried_vol': '28.860115', 'ionization_energy': '0.4786965548992157', 'electron_affinity': '-0.8144904971122742', 'bde': '74.25551', 'bde_diff': '3.577423'}"
+[O]C1=NO1,40.69176435470581,"{'max_spin': '0.6383641', 'spin_buried_vol': '22.609968', 'ionization_energy': '3.758333444595337', 'electron_affinity': '1.4043219089508057', 'bde': '84.00501', 'bde_diff': '30.0'}"
+O[N]ON1CC1,91.13601171970367,"{'max_spin': '0.7622587', 'spin_buried_vol': '29.248947', 'ionization_energy': '1.0299547910690308', 'electron_affinity': '-1.1677104234695435', 'bde': '75.937', 'bde_diff': '-2.4474106'}"
+N#C[CH]C=CN,103.3840716811163,"{'max_spin': '0.35785708', 'spin_buried_vol': '34.42113', 'ionization_energy': '0.0241338349878788', 'electron_affinity': '-0.9698535799980164', 'bde': '75.023415', 'bde_diff': '0.0'}"
+CC1C=[C]N1,40.11115789413452,"{'max_spin': '0.8212893', 'spin_buried_vol': '31.175623', 'ionization_energy': '0.18824948370456696', 'electron_affinity': '-0.6744735240936279', 'bde': '108.8756', 'bde_diff': '-24.11792'}"
+[O]N=CNNCO,119.31603980064392,"{'max_spin': '0.5675117', 'spin_buried_vol': '22.691624', 'ionization_energy': '0.964806079864502', 'electron_affinity': '-0.18293514847755432', 'bde': '88.3991', 'bde_diff': '-12.523827'}"
+[O]NC(=NC=O)NO,107.56957945440496,"{'max_spin': '0.3974396', 'spin_buried_vol': '25.037159', 'ionization_energy': '1.7165426015853882', 'electron_affinity': '-0.0776829943060875', 'bde': '71.507965', 'bde_diff': '0.0'}"
+C=NC#CN(OON(N)NC(C)(C)N)C(O)(C[O])NN,77.90325258459363,"{'max_spin': '0.515987', 'spin_buried_vol': '33.59419', 'ionization_energy': '1.1289881467819214', 'electron_affinity': '0.5466158986091614', 'bde': '103.9174', 'bde_diff': '-24.287437'}"
+N#CC#C[N]N,131.0468727350235,"{'max_spin': '0.3290946', 'spin_buried_vol': '22.501602', 'ionization_energy': '1.3496217727661133', 'electron_affinity': '-0.09856147319078445', 'bde': '73.45101', 'bde_diff': '10.347336'}"
+OC1c2c3c#cn2N[CH]N1C3,65.58295810222626,"{'max_spin': '0.5193773', 'spin_buried_vol': '41.551823', 'ionization_energy': '-1.075671672821045', 'electron_affinity': '-1.4974790811538696', 'bde': '91.36426', 'bde_diff': '-12.198807'}"
+CCC#C[N]N,123.25848561525343,"{'max_spin': '0.3345122', 'spin_buried_vol': '26.85488', 'ionization_energy': '0.5774120092391968', 'electron_affinity': '-1.0774606466293335', 'bde': '71.19264', 'bde_diff': '11.255936'}"
+C1N=C2N=C([N]O2)OO1,100.82688343524934,"{'max_spin': '0.4865002', 'spin_buried_vol': '32.765724', 'ionization_energy': '2.4625868797302246', 'electron_affinity': '1.0757936239242554', 'bde': '78.69702', 'bde_diff': '1.6588669'}"
+C=NON[O],142.5611877952303,"{'max_spin': '0.5306544', 'spin_buried_vol': '25.47219', 'ionization_energy': '1.1428639888763428', 'electron_affinity': '-0.3003142178058624', 'bde': '73.33013', 'bde_diff': '3.1367722'}"
+[NH]OC(=N)C#Cn1c#cc(=O)o1,66.7293872833252,"{'max_spin': '0.656229', 'spin_buried_vol': '24.540838', 'ionization_energy': '1.8946198225021362', 'electron_affinity': '-0.04657912999391556', 'bde': '86.54512', 'bde_diff': '0.0'}"
+NC#CNN[O],132.83153552668435,"{'max_spin': '0.51276046', 'spin_buried_vol': '27.511517', 'ionization_energy': '0.6141809225082397', 'electron_affinity': '-0.55857253074646', 'bde': '72.29381', 'bde_diff': '-4.558914'}"
+CC1=CCOON1[O],149.38313204050064,"{'max_spin': '0.380851', 'spin_buried_vol': '43.425682', 'ionization_energy': '1.3675132989883423', 'electron_affinity': '-0.18442359566688538', 'bde': '69.38999', 'bde_diff': '11.304642'}"
+[CH2]N(C1=C(C#N)C23C#CN(C(=N)O2)C13C)N(N)O,68.35516923559564,"{'max_spin': '0.5646299', 'spin_buried_vol': '45.057915', 'ionization_energy': '0.05338055267930031', 'electron_affinity': '-0.8442211151123047', 'bde': '94.84649', 'bde_diff': '-22.710289'}"
+CC(=C=O)C([N]N1OC2=CC3=NC3=C1O2)OO,118.55338638169425,"{'max_spin': '0.59833074', 'spin_buried_vol': '50.17453', 'ionization_energy': '0.6007570028305054', 'electron_affinity': '-0.22450301051139832', 'bde': '87.26988', 'bde_diff': '-3.6679916'}"
+C=NN(C#N)C#C[N]n1ocn[nH]o1,128.26843690872192,"{'max_spin': '0.26512122', 'spin_buried_vol': '41.524498', 'ionization_energy': '1.0442534685134888', 'electron_affinity': '0.4216146171092987', 'bde': '71.21324', 'bde_diff': '6.351822'}"
+C=C=C=C(N=N[NH])OC1=C=NN1C(=O)C1(N(O)O)OO1,91.79490014697825,"{'max_spin': '0.8132849', 'spin_buried_vol': '34.023445', 'ionization_energy': '0.7539781332015991', 'electron_affinity': '0.09793347865343094', 'bde': '93.78006', 'bde_diff': '-19.814674'}"
+N[CH]N1C2=C1C(=O)N1C#CN=NOON(OCO1)O2,70.1798135638237,"{'max_spin': '0.30168167', 'spin_buried_vol': '35.263897', 'ionization_energy': '-0.4147719442844391', 'electron_affinity': '-0.8941047787666321', 'bde': '90.76842', 'bde_diff': '0.0'}"
+COC=C(O)[N]O,133.2975002527237,"{'max_spin': '0.42522925', 'spin_buried_vol': '32.289642', 'ionization_energy': '0.5911803245544434', 'electron_affinity': '-0.7804829478263855', 'bde': '68.095055', 'bde_diff': '-2.5242004'}"
+N#CC(=C=CONOOC(=N)OO)N([NH])O,145.8907077057021,"{'max_spin': '0.35891503', 'spin_buried_vol': '44.52262', 'ionization_energy': '0.6798585057258606', 'electron_affinity': '-0.24578151106834412', 'bde': '79.39174', 'bde_diff': '-10.196373'}"
+O=c1ooc2c1CC(=N[N]O)C2=NO,145.76226806640625,"{'max_spin': '0.45787334', 'spin_buried_vol': '33.18666', 'ionization_energy': '0.7716875672340393', 'electron_affinity': '-0.36717939376831055', 'bde': '80.54153', 'bde_diff': '-10.53463'}"
+CC1=CC#C[C](O)NN1O,72.4366095662117,"{'max_spin': '0.32276973', 'spin_buried_vol': '38.575096', 'ionization_energy': '-0.6342486143112183', 'electron_affinity': '-1.157604694366455', 'bde': '86.21764', 'bde_diff': '-14.432541'}"
+COC(N)C12OC#CN3N=C1C3=C2[O],122.70375826529093,"{'max_spin': '0.35568938', 'spin_buried_vol': '46.862087', 'ionization_energy': '1.9816228151321411', 'electron_affinity': '0.9244455099105835', 'bde': '68.07987', 'bde_diff': '24.4906'}"
+N#CC1(NO[N]O)OC1=C1N=C1C#CON,134.4794217284237,"{'max_spin': '0.7169712', 'spin_buried_vol': '32.23442', 'ionization_energy': '1.137763500213623', 'electron_affinity': '0.057958878576755524', 'bde': '77.23337', 'bde_diff': '-4.184746'}"
+O=C[N]NN(O)CO,103.70264005661012,"{'max_spin': '0.3528998', 'spin_buried_vol': '37.244637', 'ionization_energy': '1.0706713199615479', 'electron_affinity': '0.45924338698387146', 'bde': '80.90587', 'bde_diff': '-9.438042'}"
+C=C=C1C(N)(On2[c]co2)C1(O)C1=C=N1,109.76782033273152,"{'max_spin': '0.2423737', 'spin_buried_vol': '36.68967', 'ionization_energy': '0.4785037934780121', 'electron_affinity': '-0.37866243720054626', 'bde': '125.894585', 'bde_diff': '-39.68129'}"
+C=[C]C12C3=NC3C(C)=C1N(C#N)N2NO,145.23077058792114,"{'max_spin': '0.4935758', 'spin_buried_vol': '44.90956', 'ionization_energy': '0.7664071321487427', 'electron_affinity': '-0.35039687156677246', 'bde': '109.23671', 'bde_diff': '-34.7004'}"
+[CH2]C1(O)N=C1N(C)N1C#CN(N(C)N=C)N(N)OO1,85.59974908828735,"{'max_spin': '0.42113948', 'spin_buried_vol': '31.656723', 'ionization_energy': '0.21602888405323029', 'electron_affinity': '-0.9019089341163635', 'bde': '97.62116', 'bde_diff': '-9.719551'}"
+[NH]OC(=C1OOOC1C(=O)C=NO)C1OO1,55.81553539208005,"{'max_spin': '0.5156684', 'spin_buried_vol': '30.820753', 'ionization_energy': '1.8196319341659546', 'electron_affinity': '-0.6145009398460388', 'bde': '83.18769', 'bde_diff': '-8.860069'}"
+NC#C[N]N,107.56789022684097,"{'max_spin': '0.3766763', 'spin_buried_vol': '26.401705', 'ionization_energy': '0.02305767312645912', 'electron_affinity': '-1.107478141784668', 'bde': '68.5899', 'bde_diff': '10.288795'}"
+CN(N)C(C)(N)N=C=C(C#N)[N]N(N)N,105.88949513435367,"{'max_spin': '0.4566797', 'spin_buried_vol': '43.48678', 'ionization_energy': '0.2791326344013214', 'electron_affinity': '-0.3171144127845764', 'bde': '80.603546', 'bde_diff': '-1.533226'}"
+NC(N)(O)[N]O,55.84213863100323,"{'max_spin': '0.7646837', 'spin_buried_vol': '38.398643', 'ionization_energy': '1.2636749744415283', 'electron_affinity': '-0.9260831475257874', 'bde': '85.28113', 'bde_diff': '-12.439812'}"
+N#COC12ON=C1ON=C(N[O])N(O)C2=NONNN,133.57703433930874,"{'max_spin': '0.30902022', 'spin_buried_vol': '24.6604', 'ionization_energy': '1.5906473398208618', 'electron_affinity': '0.08923531323671341', 'bde': '72.75467', 'bde_diff': '-5.7157135'}"
+[N]=C1C#CN=C1C#N,74.03627173389708,"{'max_spin': '0.43347445', 'spin_buried_vol': '29.18175', 'ionization_energy': '2.340646505355835', 'electron_affinity': '0.16240304708480835', 'bde': '95.97764', 'bde_diff': '30.0'}"
+C[CH]N(CC)C(=NN=C(O)CO)NN,61.15110230445862,"{'max_spin': '0.71804035', 'spin_buried_vol': '47.05312', 'ionization_energy': '-1.1248072385787964', 'electron_affinity': '-1.8826814889907837', 'bde': '89.9724', 'bde_diff': '-13.933342'}"
+NNN1[N]C12OC2=C=C=C(OO)C1=NN=C1N=O,72.9249232155936,"{'max_spin': '0.38373882', 'spin_buried_vol': '29.24014', 'ionization_energy': '1.3110586404800415', 'electron_affinity': '0.3149319589138031', 'bde': '84.9497', 'bde_diff': '-5.890892'}"
+N#CC(=C=NOCO)N(O)OC(N=N[O])=NC1COO1,67.65225190775736,"{'max_spin': '0.47893524', 'spin_buried_vol': '31.630093', 'ionization_energy': '1.5738525390625', 'electron_affinity': '0.6884045004844666', 'bde': '80.735374', 'bde_diff': '-8.307762'}"
+[O]NC1=NN=C=C1O,106.26351733718602,"{'max_spin': '0.33162814', 'spin_buried_vol': '36.252235', 'ionization_energy': '1.999602198600769', 'electron_affinity': '0.32929763197898865', 'bde': '77.75706', 'bde_diff': '-8.661812'}"
+NN(O)C1=C(C2=NC=C2[O])N=N1,100.23466751405171,"{'max_spin': '0.27385667', 'spin_buried_vol': '34.494595', 'ionization_energy': '1.2752928733825684', 'electron_affinity': '0.43595051765441895', 'bde': '65.193665', 'bde_diff': '6.356285'}"
+C=C=C(O)[N]NN,80.92887085676195,"{'max_spin': '0.4356312', 'spin_buried_vol': '38.41468', 'ionization_energy': '-0.08234431594610214', 'electron_affinity': '-0.72828608751297', 'bde': '79.52113', 'bde_diff': '-5.5969925'}"
+N=NC(=O)n1oc(=O)c2c1[N]OCCOC(=NOO)O2,134.78142201900482,"{'max_spin': '0.3165782', 'spin_buried_vol': '50.610332', 'ionization_energy': '1.8317598104476929', 'electron_affinity': '0.5251662135124207', 'bde': '72.97694', 'bde_diff': '-5.7203064'}"
+O=Nc1c(N2OC#C[C]2CO)c1=O,92.72908812761307,"{'max_spin': '0.34752616', 'spin_buried_vol': '35.105396', 'ionization_energy': '0.3178977966308594', 'electron_affinity': '-0.16606643795967102', 'bde': '92.79501', 'bde_diff': '0.63479614'}"
+C1=N[N]C=CONN=1,131.26825189590454,"{'max_spin': '0.69903064', 'spin_buried_vol': '34.803978', 'ionization_energy': '1.054178237915039', 'electron_affinity': '-0.3104693591594696', 'bde': '81.62245', 'bde_diff': '-3.612564'}"
+[O]C#CC1C=N1,108.18359249830246,"{'max_spin': '0.5789044', 'spin_buried_vol': '34.332146', 'ionization_energy': '1.7006670236587524', 'electron_affinity': '0.2905644476413727', 'bde': '69.193596', 'bde_diff': '26.584671'}"
+C#CN([O])CO,115.39696702786853,"{'max_spin': '0.5023031', 'spin_buried_vol': '29.220741', 'ionization_energy': '1.5168497562408447', 'electron_affinity': '-0.19443067908287048', 'bde': '71.96284', 'bde_diff': '19.842392'}"
+C=C(C)[N]N,104.10463625192644,"{'max_spin': '0.47046587', 'spin_buried_vol': '30.122246', 'ionization_energy': '0.222969651222229', 'electron_affinity': '-1.1778676509857178', 'bde': '77.33182', 'bde_diff': '2.4488983'}"
+On1c#cc[c]1,118.98736222726959,"{'max_spin': '0.39697608', 'spin_buried_vol': '34.47446', 'ionization_energy': '1.075722575187683', 'electron_affinity': '0.11750666052103043', 'bde': '118.91801', 'bde_diff': '-46.487488'}"
+CON(C#N)N=CC1=[C]C(=O)N1,65.56478227887834,"{'max_spin': '0.72238725', 'spin_buried_vol': '36.25431', 'ionization_energy': '1.681738018989563', 'electron_affinity': '0.6543928980827332', 'bde': '115.83289', 'bde_diff': '-26.701668'}"
+NON=C1C#C[N]1,94.02753323316574,"{'max_spin': '0.5429622', 'spin_buried_vol': '33.34385', 'ionization_energy': '1.6116389036178589', 'electron_affinity': '0.196903258562088', 'bde': '85.93696', 'bde_diff': '-1.570015'}"
+C1#CC23O[N]OC12OC1=C3N=C1,168.1403140936579,"{'max_spin': '0.29745203', 'spin_buried_vol': '39.90078', 'ionization_energy': '0.9141361117362976', 'electron_affinity': '-0.13824382424354553', 'bde': '69.43626', 'bde_diff': '37.460396'}"
+CN(C(=O)C[NH])C1=C2C3=NC(=NC32)N2CC#CC(=N2)O1,74.11426163571221,"{'max_spin': '0.6233461', 'spin_buried_vol': '30.934175', 'ionization_energy': '1.6253619194030762', 'electron_affinity': '-0.3894243538379669', 'bde': '102.37078', 'bde_diff': '-26.929092'}"
+[CH2]C(=O)N1C23C=C(N=N)C12N=C3N1C#C1,120.22791424393654,"{'max_spin': '0.22835843', 'spin_buried_vol': '31.645836', 'ionization_energy': '0.8129374384880066', 'electron_affinity': '0.006397111341357231', 'bde': '95.28801', 'bde_diff': '-30.132118'}"
+N#CN=NN(CC=O)C1=NC(O[O])=N1,86.04610303044319,"{'max_spin': '0.22892009', 'spin_buried_vol': '22.492107', 'ionization_energy': '2.1435954570770264', 'electron_affinity': '0.6611468195915222', 'bde': '91.883125', 'bde_diff': '-6.3243713'}"
+[C]#CC1=NN1CC(N)=NC(N)(N)C#CC,37.62825667858124,"{'max_spin': '0.70121104', 'spin_buried_vol': '22.688808', 'ionization_energy': '2.047818183898926', 'electron_affinity': '1.2987176179885864', 'bde': '130.17258', 'bde_diff': '-42.33249'}"
+CC(=C=NNN([O])NNN)OOC#N,144.5614289045334,"{'max_spin': '0.45291907', 'spin_buried_vol': '42.207382', 'ionization_energy': '0.6766168475151062', 'electron_affinity': '-0.04129650443792343', 'bde': '75.55502', 'bde_diff': '-6.3830566'}"
+CO[N]O,88.2250839471817,"{'max_spin': '0.77725095', 'spin_buried_vol': '27.087631', 'ionization_energy': '0.8092713952064514', 'electron_affinity': '-1.3569539785385132', 'bde': '74.69125', 'bde_diff': '-1.8097229'}"
+C#CN(O)n1[c]co1,108.89676928520203,"{'max_spin': '0.5418774', 'spin_buried_vol': '35.99064', 'ionization_energy': '0.7363612055778503', 'electron_affinity': '-0.001300811767578125', 'bde': '127.3576', 'bde_diff': '-52.971283'}"
+CC=c1c2on1N([N]NN)C=2,103.14951533079147,"{'max_spin': '0.28256527', 'spin_buried_vol': '42.27778', 'ionization_energy': '-0.7183085680007935', 'electron_affinity': '-1.3489238023757935', 'bde': '69.967926', 'bde_diff': '-2.1298828'}"
+NC#C[N]C(N)=O,97.25834216390336,"{'max_spin': '0.41995862', 'spin_buried_vol': '35.396194', 'ionization_energy': '1.0865507125854492', 'electron_affinity': '0.240088552236557', 'bde': '83.428894', 'bde_diff': '-0.7885895'}"
+[CH2]N=NN(NC)N(C(=O)C#N)C1=C(N(N=O)C(C)=O)O1,82.47705386366162,"{'max_spin': '0.5403867', 'spin_buried_vol': '28.132088', 'ionization_energy': '0.4427334666252136', 'electron_affinity': '-0.32604411244392395', 'bde': '84.280655', 'bde_diff': '-1.9628448'}"
+CNC#C[N]N,91.07834660794053,"{'max_spin': '0.3580536', 'spin_buried_vol': '22.419617', 'ionization_energy': '-0.12326069921255112', 'electron_affinity': '-1.1145005226135254', 'bde': '68.321075', 'bde_diff': '7.1486435'}"
+N#C[CH]C1=CO1,95.55949452945163,"{'max_spin': '0.7310015', 'spin_buried_vol': '27.573845', 'ionization_energy': '1.2743332386016846', 'electron_affinity': '-0.03823693469166756', 'bde': '83.87553', 'bde_diff': '-5.197006'}"
+N=C(ON[O])C12OC1O2,116.32685105289731,"{'max_spin': '0.4739098', 'spin_buried_vol': '29.464537', 'ionization_energy': '1.531964898109436', 'electron_affinity': '-0.18616226315498352', 'bde': '73.3411', 'bde_diff': '5.602379'}"
+NN1C23[CH]N(O)C=C(O)C4C15C1(NC21)C435,74.02794522047043,"{'max_spin': '0.39070025', 'spin_buried_vol': '43.562958', 'ionization_energy': '-0.655175507068634', 'electron_affinity': '-0.9652687907218933', 'bde': '90.388535', 'bde_diff': '-23.145454'}"
+C=C1C=CC=[C]C(C#N)N1O,104.44184267520905,"{'max_spin': '0.75420064', 'spin_buried_vol': '42.151875', 'ionization_energy': '1.4248038530349731', 'electron_affinity': '-0.12360265105962753', 'bde': '112.35129', 'bde_diff': '-44.521095'}"
+CON1[C]=C1O,91.47119519540242,"{'max_spin': '0.3626142', 'spin_buried_vol': '38.65152', 'ionization_energy': '0.47094663977622986', 'electron_affinity': '0.20874303579330444', 'bde': '88.07493', 'bde_diff': '-23.640182'}"
+[CH]=NC12CC3(NC=N)C#CC3N(C(O)=NO)N1O2,60.002070009708405,"{'max_spin': '0.36078689', 'spin_buried_vol': '28.041414', 'ionization_energy': '-0.17722877860069275', 'electron_affinity': '-0.7537763714790344', 'bde': '99.71358', 'bde_diff': '-17.321144'}"
+CN1[C]=C1,87.23727267980576,"{'max_spin': '0.42001182', 'spin_buried_vol': '28.50896', 'ionization_energy': '0.42746976017951965', 'electron_affinity': '-0.19234606623649597', 'bde': '89.99804', 'bde_diff': '0.0'}"
+NNN=C([C]=O)NN,47.91315460205078,"{'max_spin': '0.6878948', 'spin_buried_vol': '32.307896', 'ionization_energy': '-0.17459914088249207', 'electron_affinity': '-0.881384551525116', 'bde': '92.152565', 'bde_diff': '-17.897606'}"
+CC12N=NCC3=C=C1[C]32,99.56457605532236,"{'max_spin': '0.87573785', 'spin_buried_vol': '37.664864', 'ionization_energy': '0.6508590579032898', 'electron_affinity': '-0.28554925322532654', 'bde': '99.06876', 'bde_diff': '-37.249508'}"
+CC=N[O],100.18649047613145,"{'max_spin': '0.4900575', 'spin_buried_vol': '21.125513', 'ionization_energy': '1.3501027822494507', 'electron_affinity': '-0.05863150209188461', 'bde': '82.38297', 'bde_diff': '4.8818665'}"
+C=C1C2=C(CO)N1CC#C[N]2,135.30381667613983,"{'max_spin': '0.29670423', 'spin_buried_vol': '35.57328', 'ionization_energy': '0.5192803144454956', 'electron_affinity': '-0.1728931963443756', 'bde': '69.85387', 'bde_diff': '-1.8557358'}"
+C[N]C(C)=O,68.44137167930603,"{'max_spin': '0.8397323', 'spin_buried_vol': '35.427986', 'ionization_energy': '2.2884199619293213', 'electron_affinity': '0.708763599395752', 'bde': '107.04671', 'bde_diff': '-14.437744'}"
+N#COC(O)=C[O],143.3953624367714,"{'max_spin': '0.39579865', 'spin_buried_vol': '38.185295', 'ionization_energy': '1.4035983085632324', 'electron_affinity': '-0.09400617331266403', 'bde': '69.26802', 'bde_diff': '-7.078388'}"
+C=C([N]O)C(C)=O,103.51753185476576,"{'max_spin': '0.46201095', 'spin_buried_vol': '34.71929', 'ionization_energy': '1.6721330881118774', 'electron_affinity': '-0.4589446485042572', 'bde': '74.63204', 'bde_diff': '-5.21595'}"
+CCN[N]N(C)C1=C2NN3OC213,101.8562445640564,"{'max_spin': '0.43317506', 'spin_buried_vol': '45.736195', 'ionization_energy': '-0.29177239537239075', 'electron_affinity': '-1.2010412216186523', 'bde': '70.07367', 'bde_diff': '4.6674957'}"
+[N]=C=C(O)NO,107.74033413614544,"{'max_spin': '0.51298636', 'spin_buried_vol': '36.816685', 'ionization_energy': '0.17692714929580688', 'electron_affinity': '-0.9357442855834961', 'bde': '62.533607', 'bde_diff': '7.002716'}"
+NN=NNC#CN1C=C=C(N)OC=C1O[N]O,86.59575568139554,"{'max_spin': '0.64079845', 'spin_buried_vol': '29.499401', 'ionization_energy': '-0.11254746466875076', 'electron_affinity': '-1.1658631563186646', 'bde': '77.75363', 'bde_diff': '-4.947571'}"
+C[N]N1C(=CC(=N)N)N1N(N)O,109.5312374319349,"{'max_spin': '0.6829597', 'spin_buried_vol': '41.09334', 'ionization_energy': '0.5764495134353638', 'electron_affinity': '-0.5523146390914917', 'bde': '85.66758', 'bde_diff': '-13.480377'}"
+N#COC12C#CC#CC1=C2O[O],91.54934304952621,"{'max_spin': '0.3421643', 'spin_buried_vol': '33.65756', 'ionization_energy': '2.2172048091888428', 'electron_affinity': '0.8288256525993347', 'bde': '90.08983', 'bde_diff': '30.0'}"
+N=CN=[C]C(=N)N=C=C=NCOC=O,80.8391205072403,"{'max_spin': '0.66159314', 'spin_buried_vol': '38.918777', 'ionization_energy': '0.07432345300912857', 'electron_affinity': '-0.29424136877059937', 'bde': '102.14015', 'bde_diff': '-14.590996'}"
+C=NC#CC12C#CC3[C]4CC41N3N2,133.4608085155487,"{'max_spin': '0.71219504', 'spin_buried_vol': '44.07056', 'ionization_energy': '1.0727572441101074', 'electron_affinity': '-0.09674539417028427', 'bde': '112.24146', 'bde_diff': '-34.52011'}"
+CC1[N]C2=CON(N=N)C3(C#N)C4=C(O)OC35C1C25O4,165.7808912396431,"{'max_spin': '0.34853444', 'spin_buried_vol': '40.971504', 'ionization_energy': '0.9426039457321167', 'electron_affinity': '-0.18594136834144592', 'bde': '78.73704', 'bde_diff': '-17.556808'}"
+CC1(O)C#CCC(O)=N[CH]1,102.77497500181198,"{'max_spin': '0.36559692', 'spin_buried_vol': '46.05482', 'ionization_energy': '-0.03286656364798546', 'electron_affinity': '-1.377036690711975', 'bde': '86.18326', 'bde_diff': '-2.4454422'}"
+O=CC([N]O)=C(O)CO,138.72465538978577,"{'max_spin': '0.47786987', 'spin_buried_vol': '37.61815', 'ionization_energy': '0.7415331602096558', 'electron_affinity': '-0.6732301115989685', 'bde': '72.66965', 'bde_diff': '-4.21714'}"
+C=C1OO[C]2N=C2N(N(O)NOO)C1=O,81.69498264789581,"{'max_spin': '0.54124683', 'spin_buried_vol': '33.757324', 'ionization_energy': '0.3519793152809143', 'electron_affinity': '-0.12583968043327332', 'bde': '99.98456', 'bde_diff': '-25.465569'}"
+NC(=O)N1NC2=NC(=C2[O])O1,107.48810722998209,"{'max_spin': '0.28671834', 'spin_buried_vol': '40.989357', 'ionization_energy': '1.2622097730636597', 'electron_affinity': '0.598200261592865', 'bde': '69.595146', 'bde_diff': '8.252579'}"
+CC(=C1NC12CO2)N(C)[N]N,105.71833493028367,"{'max_spin': '0.46903667', 'spin_buried_vol': '40.97513', 'ionization_energy': '-0.4452027976512909', 'electron_affinity': '-1.4516898393630981', 'bde': '72.03727', 'bde_diff': '6.5246735'}"
+NOC1=N[C]=N1,71.07713904551098,"{'max_spin': '0.7366716', 'spin_buried_vol': '26.997755', 'ionization_energy': '1.537082314491272', 'electron_affinity': '0.261478990316391', 'bde': '108.69564', 'bde_diff': '-20.897873'}"
+[CH]=CCC,72.06019894565854,"{'max_spin': '0.83485526', 'spin_buried_vol': '26.366789', 'ionization_energy': '0.49940428137779236', 'electron_affinity': '-0.7557337284088135', 'bde': '109.387596', 'bde_diff': '-25.707916'}"
+C#CN=C([O])N(N)NC,86.318702851023,"{'max_spin': '0.4148572', 'spin_buried_vol': '39.618744', 'ionization_energy': '1.765726089477539', 'electron_affinity': '0.7788937091827393', 'bde': '81.63903', 'bde_diff': '2.0837402'}"
+[O]NN1C2=C3CC(=N3)N1N2,89.01700407266617,"{'max_spin': '0.46040866', 'spin_buried_vol': '28.751545', 'ionization_energy': '0.2499559223651886', 'electron_affinity': '-0.5393316745758057', 'bde': '72.74923', 'bde_diff': '-6.606041'}"
+[C]#CC=C=NC12OC3=C1C3N=NC#CN=C1C(CO)N12,82.61524108052254,"{'max_spin': '0.19309221', 'spin_buried_vol': '42.26985', 'ionization_energy': '1.3535118103027344', 'electron_affinity': '0.7852594256401062', 'bde': '123.91864', 'bde_diff': '-34.84558'}"
+NONC#C[O],125.15224229437963,"{'max_spin': '0.48642132', 'spin_buried_vol': '33.829712', 'ionization_energy': '1.1944140195846558', 'electron_affinity': '0.1853298842906952', 'bde': '65.935585', 'bde_diff': '10.47261'}"
+[N]=NC#COO,84.70669305324554,"{'max_spin': '0.71583444', 'spin_buried_vol': '20.498415', 'ionization_energy': '0.8354780077934265', 'electron_affinity': '-1.1266489028930664', 'bde': '67.19769', 'bde_diff': '23.783546'}"
+C=CCN([O])NO,133.32345119544436,"{'max_spin': '0.47925538', 'spin_buried_vol': '41.528473', 'ionization_energy': '0.5152028203010559', 'electron_affinity': '-0.5068125128746033', 'bde': '70.867195', 'bde_diff': '-0.05769348'}"
+C#C[C](C)NNO,82.88232600688936,"{'max_spin': '0.49512535', 'spin_buried_vol': '44.467255', 'ionization_energy': '-0.650457501411438', 'electron_affinity': '-1.0957039594650269', 'bde': '79.82098', 'bde_diff': '-9.368607'}"
+C=C([O])CC,72.05184365808962,"{'max_spin': '0.73426837', 'spin_buried_vol': '31.823175', 'ionization_energy': '1.8759502172470093', 'electron_affinity': '0.07740969210863113', 'bde': '83.41804', 'bde_diff': '3.1426392'}"
+N[N]C#CC=C=CO,121.415731549263,"{'max_spin': '0.2998752', 'spin_buried_vol': '22.538704', 'ionization_energy': '0.512794017791748', 'electron_affinity': '-0.8412687182426453', 'bde': '70.58539', 'bde_diff': '8.631271'}"
+NC(=NON=N[O])C1=C2N=C3OC31OO2,87.93775010108948,"{'max_spin': '0.22165287', 'spin_buried_vol': '24.020393', 'ionization_energy': '1.7430192232131958', 'electron_affinity': '0.5617948770523071', 'bde': '85.83368', 'bde_diff': '9.943413'}"
+C=C=C=C1NN(O)C1(O)N[O],147.5698766027178,"{'max_spin': '0.4670315', 'spin_buried_vol': '31.855652', 'ionization_energy': '0.9649693965911865', 'electron_affinity': '-0.48538586497306824', 'bde': '73.674324', 'bde_diff': '-11.298061'}"
+C1#C[N]1,126.06381875276566,"{'max_spin': '0.40124068', 'spin_buried_vol': '21.125853', 'ionization_energy': '0.6712013483047485', 'electron_affinity': '-0.7162838578224182', 'bde': '76.11066', 'bde_diff': '30.0'}"
+C[CH]C=C=O,79.14073824882507,"{'max_spin': '0.5793625', 'spin_buried_vol': '33.108864', 'ionization_energy': '-0.3965284526348114', 'electron_affinity': '-1.8484218120574951', 'bde': '87.06646', 'bde_diff': '0.0'}"
+NC(=O)C1ON1[N]O,103.7176355804716,"{'max_spin': '0.8182062', 'spin_buried_vol': '30.338123', 'ionization_energy': '1.2115188837051392', 'electron_affinity': '-0.436615914106369', 'bde': '79.15311', 'bde_diff': '-5.9321365'}"
+C[C]=CC1CC1,73.16931998729706,"{'max_spin': '0.7808667', 'spin_buried_vol': '37.212654', 'ionization_energy': '0.29991039633750916', 'electron_affinity': '-1.0381909608840942', 'bde': '105.74294', 'bde_diff': '-19.96875'}"
+[CH2]C(NN=C)=C1ON=C(N)O1,75.81894075764077,"{'max_spin': '0.48457396', 'spin_buried_vol': '33.812046', 'ionization_energy': '0.0436272956430912', 'electron_affinity': '-0.9912382364273071', 'bde': '84.78443', 'bde_diff': '-6.949486'}"
+CC(C)(N)C(=[N])NC#CC#N,79.43787845543451,"{'max_spin': '0.7076091', 'spin_buried_vol': '38.763107', 'ionization_energy': '1.3171191215515137', 'electron_affinity': '-0.43651604652404785', 'bde': '98.7807', 'bde_diff': '-11.693153'}"
+[O]N1C(C#CN=C=O)N1O,84.53498742410116,"{'max_spin': '0.49376047', 'spin_buried_vol': '26.701641', 'ionization_energy': '1.9589747190475464', 'electron_affinity': '0.37522515654563904', 'bde': '81.31574', 'bde_diff': '0.0'}"
+CN=C(N[O])C(C)N,90.14907228095191,"{'max_spin': '0.3005238', 'spin_buried_vol': '27.053299', 'ionization_energy': '1.5241695642471313', 'electron_affinity': '-0.5875283479690552', 'bde': '71.46009', 'bde_diff': '8.574692'}"
+COC([N]NN=N)=C1CO1,116.14498874119349,"{'max_spin': '0.539644', 'spin_buried_vol': '43.618404', 'ionization_energy': '0.43937432765960693', 'electron_affinity': '-0.5160344243049622', 'bde': '67.38113', 'bde_diff': '6.3958893'}"
+CC1=CC23C(C=CN)OC4(OC#N)ON2C(=NO[N]1)N43,134.51620184523716,"{'max_spin': '0.47028875', 'spin_buried_vol': '55.60533', 'ionization_energy': '1.452761173248291', 'electron_affinity': '-0.34126928448677063', 'bde': '66.649796', 'bde_diff': '14.932472'}"
+NON=NC#C[O],105.11618411540985,"{'max_spin': '0.2737704', 'spin_buried_vol': '25.138155', 'ionization_energy': '1.7800315618515015', 'electron_affinity': '0.4304633140563965', 'bde': '61.644413', 'bde_diff': '23.635815'}"
+N=C1[C](O)C=C(O)C1=N,130.2509970281805,"{'max_spin': '0.24036528', 'spin_buried_vol': '42.27285', 'ionization_energy': '0.4085361063480377', 'electron_affinity': '-0.9699286818504333', 'bde': '62.612297', 'bde_diff': '27.603363'}"
+N#C[C](N)N,86.43452244997026,"{'max_spin': '0.40140423', 'spin_buried_vol': '33.797348', 'ionization_energy': '-0.7485600709915161', 'electron_affinity': '-1.203382968902588', 'bde': '77.27803', 'bde_diff': '27.128197'}"
+CN(O)N(C)C#C[N]N,94.95677007841212,"{'max_spin': '0.34271276', 'spin_buried_vol': '22.32795', 'ionization_energy': '-0.011611487716436386', 'electron_affinity': '-1.032746434211731', 'bde': '68.49872', 'bde_diff': '3.1408768'}"
+C=C([O])C1=NN(O)N2C(=O)C3(ON23)N(C#N)OOO1,74.27703213691711,"{'max_spin': '0.6327261', 'spin_buried_vol': '30.913336', 'ionization_energy': '1.7288235425949097', 'electron_affinity': '0.5898908972740173', 'bde': '83.867714', 'bde_diff': '-9.810333'}"
+N#CC1=C2C3=C4OC(=O)C2=C4C1([CH]O)O3,111.63235943658012,"{'max_spin': '0.43229675', 'spin_buried_vol': '42.486576', 'ionization_energy': '0.5304324626922607', 'electron_affinity': '-0.1265440285205841', 'bde': '93.07527', 'bde_diff': '0.0'}"
+[O]C=C1CC1,117.400150179863,"{'max_spin': '0.6520534', 'spin_buried_vol': '37.363575', 'ionization_energy': '1.4797859191894531', 'electron_affinity': '-0.08656883239746094', 'bde': '79.96287', 'bde_diff': '15.548431'}"
+C=CC=C1C2=NC12C([O])=CCC,107.9302917804037,"{'max_spin': '0.57023716', 'spin_buried_vol': '46.575523', 'ionization_energy': '1.3859046697616577', 'electron_affinity': '0.32728323340415955', 'bde': '77.710464', 'bde_diff': '2.9345398'}"
+C#CNO[N]N,93.93776619434358,"{'max_spin': '0.6599626', 'spin_buried_vol': '30.232557', 'ionization_energy': '0.24962058663368225', 'electron_affinity': '-1.2960747480392456', 'bde': '77.54578', 'bde_diff': '2.219223'}"
+CC(N)=C(C#N)[N]N,120.92682027816772,"{'max_spin': '0.32530332', 'spin_buried_vol': '37.191986', 'ionization_energy': '0.012553606182336807', 'electron_affinity': '-1.570482611656189', 'bde': '72.082184', 'bde_diff': '6.566368'}"
+C=CC(OO)=C1C(O)=C1O[N]N=O,105.6264969621386,"{'max_spin': '0.41340277', 'spin_buried_vol': '25.011732', 'ionization_energy': '0.699630618095398', 'electron_affinity': '0.1509188711643219', 'bde': '81.05968', 'bde_diff': '-9.798897'}"
+CN=C(N)O[N]C#CN=N,137.0627574899367,"{'max_spin': '0.33504972', 'spin_buried_vol': '34.98817', 'ionization_energy': '1.4636222124099731', 'electron_affinity': '0.12076350301504135', 'bde': '77.24335', 'bde_diff': '-11.980347'}"
+O=[C]OOC(=O)C1(C(=O)C#COC=O)C#CC#C1,113.57161231551851,"{'max_spin': '0.370555', 'spin_buried_vol': '50.20118', 'ionization_energy': '1.1462571620941162', 'electron_affinity': '0.2261418104171753', 'bde': '100.2636', 'bde_diff': '1.0402374'}"
+C#CC1=NC#CON1[O],116.53931391239166,"{'max_spin': '0.36625642', 'spin_buried_vol': '34.852135', 'ionization_energy': '2.102081775665283', 'electron_affinity': '0.5225862264633179', 'bde': '75.18874', 'bde_diff': '57.97587'}"
+ON1[CH]NNC2=C1N=N2,66.68229633569717,"{'max_spin': '0.27811715', 'spin_buried_vol': '30.588154', 'ionization_energy': '-1.072057843208313', 'electron_affinity': '-0.9947451949119568', 'bde': '92.771706', 'bde_diff': '-29.19757'}"
+NNC#CN[O],151.2207659482956,"{'max_spin': '0.42148894', 'spin_buried_vol': '25.28376', 'ionization_energy': '1.1112264394760132', 'electron_affinity': '-0.3614239990711212', 'bde': '71.08019', 'bde_diff': '-2.2397766'}"
+CC1=C2N=NN=C[C]12,112.30090014423642,"{'max_spin': '0.27318582', 'spin_buried_vol': '39.833763', 'ionization_energy': '0.4871799945831299', 'electron_affinity': '-0.748755156993866', 'bde': '83.90268', 'bde_diff': '-0.2913971'}"
+[CH2]N=NC1=C(C2=C(N(C=C=O)C(=O)N=C)C2=C=O)C#C1,134.8404201098851,"{'max_spin': '0.24144924', 'spin_buried_vol': '36.107376', 'ionization_energy': '0.5891224145889282', 'electron_affinity': '-0.12526336312294006', 'bde': '79.66489', 'bde_diff': '0.0'}"
+CC(C#CN)=C(C#N)[N]N,137.67138690607888,"{'max_spin': '0.29533815', 'spin_buried_vol': '46.80993', 'ionization_energy': '0.43586474657058716', 'electron_affinity': '-0.8806546926498413', 'bde': '71.309296', 'bde_diff': '8.555893'}"
+CN(C(=O)N(N)[O])C(ON(N=O)C1=NC#C1)=C1N=C=N1,129.8008364949908,"{'max_spin': '0.57705474', 'spin_buried_vol': '28.834846', 'ionization_energy': '0.8335447907447815', 'electron_affinity': '-0.21127218008041382', 'bde': '79.99549', 'bde_diff': '2.6583786'}"
+[O]NC=NO,110.65444173983164,"{'max_spin': '0.3308901', 'spin_buried_vol': '21.869339', 'ionization_energy': '1.4946314096450806', 'electron_affinity': '-0.27229225635528564', 'bde': '70.745544', 'bde_diff': '7.2227936'}"
+[CH]=CC1C=NC(C#C)N1O,98.88609084061214,"{'max_spin': '0.80242985', 'spin_buried_vol': '32.08544', 'ionization_energy': '0.9243316650390625', 'electron_affinity': '-0.5520600080490112', 'bde': '109.84095', 'bde_diff': '-38.909264'}"
+N=CNC(=CO)C1=NOO[N]1,148.8665400147438,"{'max_spin': '0.31044218', 'spin_buried_vol': '39.38865', 'ionization_energy': '1.4577419757843018', 'electron_affinity': '-0.05019988864660263', 'bde': '64.66052', 'bde_diff': '-2.4054108'}"
+[CH2]C=c1c(=C)c1=NNN=C(O)O,106.19285604783468,"{'max_spin': '0.42009774', 'spin_buried_vol': '31.095343', 'ionization_energy': '0.5292068123817444', 'electron_affinity': '-0.4258746802806854', 'bde': '82.70832', 'bde_diff': '-12.025925'}"
+C=CN([N]C#N)NNO,163.218050884349,"{'max_spin': '0.25765982', 'spin_buried_vol': '44.213913', 'ionization_energy': '1.135650396347046', 'electron_affinity': '0.10952673107385635', 'bde': '76.60133', 'bde_diff': '-4.2478027'}"
+NC([O])=CO,136.56424008096968,"{'max_spin': '0.5857038', 'spin_buried_vol': '32.42993', 'ionization_energy': '0.7993123531341553', 'electron_affinity': '-0.5380846858024597', 'bde': '63.57618', 'bde_diff': '0.88313293'}"
+C=CC=N[N]C#N,78.71178051829338,"{'max_spin': '0.2230965', 'spin_buried_vol': '25.879742', 'ionization_energy': '1.2154903411865234', 'electron_affinity': '0.646641194820404', 'bde': '82.494255', 'bde_diff': '21.197357'}"
+CCC#C[N]N=N,90.90072202682495,"{'max_spin': '0.28172135', 'spin_buried_vol': '29.98679', 'ionization_energy': '0.788536548614502', 'electron_affinity': '0.466816246509552', 'bde': '85.39552', 'bde_diff': '-11.845596'}"
+[O]N1C=N1,86.82127125986986,"{'max_spin': '0.40931505', 'spin_buried_vol': '23.977818', 'ionization_energy': '2.1603775024414062', 'electron_affinity': '0.1229347363114357', 'bde': '79.98608', 'bde_diff': '18.987717'}"
+CN(N=[N])On1c#co1,122.67744848132133,"{'max_spin': '0.21459724', 'spin_buried_vol': '33.40731', 'ionization_energy': '0.09433501213788986', 'electron_affinity': '-1.1037743091583252', 'bde': '73.897644', 'bde_diff': '18.48497'}"
+N#CC(=C(N)N(N[O])ON)C1NO1,152.58804092236926,"{'max_spin': '0.4882225', 'spin_buried_vol': '40.36822', 'ionization_energy': '0.7908080816268921', 'electron_affinity': '-0.20108073949813843', 'bde': '73.93459', 'bde_diff': '5.241493'}"
+[O]NN=C=C1C#COO1,162.04318133422305,"{'max_spin': '0.35092503', 'spin_buried_vol': '35.698257', 'ionization_energy': '1.14034903049469', 'electron_affinity': '-0.09419708698987961', 'bde': '72.12726', 'bde_diff': '7.853653'}"
+N#COC#CC1=NN=C1N[N]N=O,115.48629689216614,"{'max_spin': '0.31308877', 'spin_buried_vol': '31.140736', 'ionization_energy': '1.7276402711868286', 'electron_affinity': '0.5493913292884827', 'bde': '76.62561', 'bde_diff': '-6.884613'}"
+C=C1OOCC12[C]=CC2=C=NN(C)O,94.09352792160851,"{'max_spin': '0.7697183', 'spin_buried_vol': '40.95455', 'ionization_energy': '1.0111867189407349', 'electron_affinity': '0.16150102019309998', 'bde': '112.6524', 'bde_diff': '-40.866028'}"
+N#CC1=C(C#C[O])N1,97.21246899877275,"{'max_spin': '0.39016658', 'spin_buried_vol': '33.883224', 'ionization_energy': '1.6117253303527832', 'electron_affinity': '0.6552413105964661', 'bde': '64.86165', 'bde_diff': '6.5234985'}"
+CC#CN=C[O],84.38446456193924,"{'max_spin': '0.4379259', 'spin_buried_vol': '31.28076', 'ionization_energy': '2.1289827823638916', 'electron_affinity': '0.9747923612594604', 'bde': '90.37376', 'bde_diff': '-6.695854'}"
+NNC(=O)C[O],57.13127911090851,"{'max_spin': '0.89629596', 'spin_buried_vol': '26.946077', 'ionization_energy': '2.155125617980957', 'electron_affinity': '0.7735410332679749', 'bde': '102.12965', 'bde_diff': '-23.269348'}"
+N#CC1(N(O)OOC#CN[O])C#C1,149.22268352338244,"{'max_spin': '0.24995944', 'spin_buried_vol': '25.422277', 'ionization_energy': '1.2112151384353638', 'electron_affinity': '-0.13721174001693726', 'bde': '72.206055', 'bde_diff': '1.3414688'}"
+[CH2]C(C#N)C(N=NN=N)=C1C#C1,53.87569783415112,"{'max_spin': '0.6734213', 'spin_buried_vol': '35.184025', 'ionization_energy': '1.2946144342422485', 'electron_affinity': '-0.7333921790122986', 'bde': '100.97418', 'bde_diff': '-28.454643'}"
+[O]C12C#CC3(N=O)NC(O)(O3)OC13OC23C#CC(=O)O,66.52660202128547,"{'max_spin': '0.41268656', 'spin_buried_vol': '31.834549', 'ionization_energy': '2.1891415119171143', 'electron_affinity': '1.256095290184021', 'bde': '99.1075', 'bde_diff': '0.42503357'}"
+CN(NNNN)n1[c]cn1O,85.87695974963052,"{'max_spin': '0.44674507', 'spin_buried_vol': '41.004807', 'ionization_energy': '0.07073108106851578', 'electron_affinity': '-0.456045538187027', 'bde': '111.43752', 'bde_diff': '-45.83425'}"
+[O]C(C=CO)=C(C=CO)C1=NN1,163.05244213342667,"{'max_spin': '0.3280582', 'spin_buried_vol': '54.455353', 'ionization_energy': '0.8359254598617554', 'electron_affinity': '0.052819326519966125', 'bde': '69.104546', 'bde_diff': '1.0608139'}"
+[O]NC1C=NN1,89.2050364102636,"{'max_spin': '0.4578946', 'spin_buried_vol': '26.099445', 'ionization_energy': '1.2139970064163208', 'electron_affinity': '-0.917572557926178', 'bde': '72.60248', 'bde_diff': '7.701477'}"
+NC1=N[N]1,117.91231254168918,"{'max_spin': '0.49470484', 'spin_buried_vol': '23.656261', 'ionization_energy': '1.1330479383468628', 'electron_affinity': '-0.5366593599319458', 'bde': '73.13757', 'bde_diff': '15.383011'}"
+[CH]=CN=NC1=C(C#C)N=N1,80.94004522051131,"{'max_spin': '0.6765301', 'spin_buried_vol': '23.513456', 'ionization_energy': '1.6193344593048096', 'electron_affinity': '0.16497111320495605', 'bde': '112.60378', 'bde_diff': '-5.4306793'}"
+NNON1C(=C=O)C23OC45OC(=C=C2C134)C(=C[O])N5O,131.05710175207682,"{'max_spin': '0.28027758', 'spin_buried_vol': '54.532707', 'ionization_energy': '1.171642780303955', 'electron_affinity': '0.43110236525535583', 'bde': '63.900837', 'bde_diff': '8.49667'}"
+CN[N]C#CN(C)N=C=CO,112.4419706112572,"{'max_spin': '0.32031274', 'spin_buried_vol': '31.125446', 'ionization_energy': '-0.02251553162932396', 'electron_affinity': '-1.1142823696136475', 'bde': '69.4971', 'bde_diff': '9.459335'}"
+[O]NC(O)=C1C#CN1,113.6437210429992,"{'max_spin': '0.33038658', 'spin_buried_vol': '36.617874', 'ionization_energy': '-0.012390490621328354', 'electron_affinity': '-1.0688121318817139', 'bde': '68.44668', 'bde_diff': '-8.8348465'}"
+[N]=NC1C#C1,115.87654209136963,"{'max_spin': '0.33391523', 'spin_buried_vol': '32.572304', 'ionization_energy': '-0.09483548253774643', 'electron_affinity': '-1.378342628479004', 'bde': '66.639', 'bde_diff': '35.555862'}"
+COc1c2[nH][nH][nH]n1C[N]2,138.2387072954859,"{'max_spin': '0.38725165', 'spin_buried_vol': '37.885975', 'ionization_energy': '0.5673429369926453', 'electron_affinity': '-0.7252373099327087', 'bde': '76.08935', 'bde_diff': '-10.960403'}"
+[C]1=C=NC=C1,81.69162958860397,"{'max_spin': '0.4949266', 'spin_buried_vol': '31.43796', 'ionization_energy': '2.0144431591033936', 'electron_affinity': '-0.02725938707590103', 'bde': '115.55547', 'bde_diff': '-2.437973'}"
+C[C](N)N=N,93.58660697937012,"{'max_spin': '0.6540251', 'spin_buried_vol': '26.28786', 'ionization_energy': '0.006154272705316544', 'electron_affinity': '-1.3244081735610962', 'bde': '67.89768', 'bde_diff': '-7.4505615'}"
+CC=C(C[O])C1(O)OC1=C=C(N)O,65.45116627216339,"{'max_spin': '0.830769', 'spin_buried_vol': '31.989616', 'ionization_energy': '0.823090672492981', 'electron_affinity': '0.4288390278816223', 'bde': '103.71139', 'bde_diff': '-33.405846'}"
+[O]NON1C2=C(N=N2)C2(C#CC2=C=O)OOOC12OO2,161.8473265000752,"{'max_spin': '0.2244621', 'spin_buried_vol': '38.239403', 'ionization_energy': '1.1657294034957886', 'electron_affinity': '0.09578853100538254', 'bde': '73.40445', 'bde_diff': '3.7967224'}"
+[CH]=C=CNN(C#C)OONC,86.78618121147156,"{'max_spin': '0.5326725', 'spin_buried_vol': '38.419807', 'ionization_energy': '0.32382747530937195', 'electron_affinity': '-0.8143727779388428', 'bde': '83.54496', 'bde_diff': '-2.824768'}"
+N#CC12C#CC(OC(=C(O)[N]O)n3c#co3)(O1)C(=O)O2,124.78686190502984,"{'max_spin': '0.39427444', 'spin_buried_vol': '44.217056', 'ionization_energy': '0.4429897964000702', 'electron_affinity': '-0.5594572424888611', 'bde': '64.42356', 'bde_diff': '1.760109'}"
+N[N]C(N)=O,122.02876842873437,"{'max_spin': '0.47269452', 'spin_buried_vol': '31.066336', 'ionization_energy': '0.681803822517395', 'electron_affinity': '-0.33776965737342834', 'bde': '89.15977', 'bde_diff': '-7.548378'}"
+CN(N=O)N=c1cc1ON(O)C=C[O],121.5987606389182,"{'max_spin': '0.34818056', 'spin_buried_vol': '24.294981', 'ionization_energy': '0.7549501657485962', 'electron_affinity': '0.17934712767601013', 'bde': '71.12745', 'bde_diff': '2.1420593'}"
+C=C=C1OC#CC(=C=O)N(C#N)N([O])C(=C2N=C2N)O1,126.16905243907657,"{'max_spin': '0.28837317', 'spin_buried_vol': '36.46152', 'ionization_energy': '0.43738916516304016', 'electron_affinity': '-0.2590537369251251', 'bde': '77.1108', 'bde_diff': '8.377029'}"
+O[N]C=C1OC1NO,110.85912540129252,"{'max_spin': '0.41670075', 'spin_buried_vol': '40.159374', 'ionization_energy': '0.39569738507270813', 'electron_affinity': '-0.6295965909957886', 'bde': '70.461006', 'bde_diff': '-2.4807663'}"
+C=C(N)C#C[N]N=O,64.38301146030427,"{'max_spin': '0.40701884', 'spin_buried_vol': '24.94483', 'ionization_energy': '1.6054389476776123', 'electron_affinity': '0.8640514016151428', 'bde': '80.7229', 'bde_diff': '6.4124374'}"
+C=C(C=N[NH])ON,79.21633953707558,"{'max_spin': '0.37458408', 'spin_buried_vol': '26.029016', 'ionization_energy': '0.36288395524024963', 'electron_affinity': '-0.41211241483688354', 'bde': '86.379654', 'bde_diff': '-0.81718445'}"
+ONN=NC1=NNC[C]2C(NO)=NN21,70.3185781996165,"{'max_spin': '0.6339833', 'spin_buried_vol': '47.82957', 'ionization_energy': '0.025492791086435318', 'electron_affinity': '-0.8969301581382751', 'bde': '93.67065', 'bde_diff': '-21.556435'}"
+CN(N)C1=NC23C=C2C13N[O],133.30656944002425,"{'max_spin': '0.3148406', 'spin_buried_vol': '38.23067', 'ionization_energy': '0.49215033650398254', 'electron_affinity': '-0.5354623198509216', 'bde': '70.7535', 'bde_diff': '9.022888'}"
+C#COC1(N=O)C#CN(N=C=C=NC)N([O])C#CN=C1,101.58878120354245,"{'max_spin': '0.33247048', 'spin_buried_vol': '29.44138', 'ionization_energy': '1.6716841459274292', 'electron_affinity': '0.5775058269500732', 'bde': '79.01856', 'bde_diff': '7.851715'}"
+NOC1=NN1[O],71.61263231720244,"{'max_spin': '0.39337412', 'spin_buried_vol': '24.053726', 'ionization_energy': '2.0269367694854736', 'electron_affinity': '0.26413682103157043', 'bde': '81.779205', 'bde_diff': '8.753044'}"
+O[N]CC1C#C1,107.49629783630373,"{'max_spin': '0.35350895', 'spin_buried_vol': '38.561237', 'ionization_energy': '0.09363303333520889', 'electron_affinity': '-1.2062526941299438', 'bde': '80.2372', 'bde_diff': '-8.742226'}"
+NC(N)=C1NON1[N]O,67.57985293865204,"{'max_spin': '0.7736564', 'spin_buried_vol': '31.262674', 'ionization_energy': '-0.5401537418365479', 'electron_affinity': '-1.3126370906829834', 'bde': '73.550354', 'bde_diff': '-10.941978'}"
+CC(N[O])ON,78.32001437459672,"{'max_spin': '0.4926753', 'spin_buried_vol': '25.593876', 'ionization_energy': '1.2946408987045288', 'electron_affinity': '-0.7942673563957214', 'bde': '72.32163', 'bde_diff': '9.908867'}"
+N#CN(C1=NC(N=O)=C1OO)N1N=C1[NH],90.78376269340515,"{'max_spin': '0.28984225', 'spin_buried_vol': '30.275875', 'ionization_energy': '1.9663256406784058', 'electron_affinity': '0.6606852412223816', 'bde': '91.113174', 'bde_diff': '-8.089561'}"
+C=C(N)On1n([NH])n1C#COC#CN1C2=C=NC21,113.19562974997929,"{'max_spin': '0.6394928', 'spin_buried_vol': '29.604122', 'ionization_energy': '0.8616313934326172', 'electron_affinity': '-0.16698598861694336', 'bde': '90.57114', 'bde_diff': '-4.3987503'}"
+CC1=C=C(O)C2=C1[N]2,132.37827566691806,"{'max_spin': '0.49461424', 'spin_buried_vol': '42.77292', 'ionization_energy': '0.9812229871749878', 'electron_affinity': '0.18286335468292236', 'bde': '67.03255', 'bde_diff': '12.243996'}"
+C=C(ONC(=O)[N]NO)N(C)N(O)NNO,92.24391962800708,"{'max_spin': '0.4433968', 'spin_buried_vol': '36.92131', 'ionization_energy': '0.8207732439041138', 'electron_affinity': '0.2934038043022156', 'bde': '89.056244', 'bde_diff': '-18.305534'}"
+NOC=C1OC2=C3N=NN3C(=C1C1=C(C#CN[O])O1)O2,165.45918669658047,"{'max_spin': '0.17666398', 'spin_buried_vol': '29.253422', 'ionization_energy': '0.965367317199707', 'electron_affinity': '-0.10499634593725204', 'bde': '71.72192', 'bde_diff': '-1.2551498'}"
+NC#C[N]O,111.1682265996933,"{'max_spin': '0.5383472', 'spin_buried_vol': '24.979496', 'ionization_energy': '0.5056568384170532', 'electron_affinity': '-0.7619687914848328', 'bde': '68.80071', 'bde_diff': '2.2100525'}"
+O=C1C(=O)c2non2C1=C=N[N]NOO,136.92087139827868,"{'max_spin': '0.23577772', 'spin_buried_vol': '37.832703', 'ionization_energy': '0.8482740521430969', 'electron_affinity': '0.2097853720188141', 'bde': '76.81987', 'bde_diff': '-2.3931732'}"
+N#CN([O])C#CN,81.73715165683203,"{'max_spin': '0.50988376', 'spin_buried_vol': '26.671906', 'ionization_energy': '1.4970844984054565', 'electron_affinity': '0.26477861404418945', 'bde': '83.60051', 'bde_diff': '2.15242'}"
+NCC(=O)[N]NO,100.54871967009137,"{'max_spin': '0.4497847', 'spin_buried_vol': '30.857498', 'ionization_energy': '0.9430199861526489', 'electron_affinity': '0.23934105038642883', 'bde': '80.96118', 'bde_diff': '-9.275093'}"
+C=C=NCC#C[N]NC(C)=CNC,106.0809228505407,"{'max_spin': '0.26348695', 'spin_buried_vol': '37.695374', 'ionization_energy': '-0.14811819791793823', 'electron_affinity': '-1.0926772356033325', 'bde': '72.20624', 'bde_diff': '-0.15703583'}"
+[O]N=C=C1OO1,70.22332721948624,"{'max_spin': '0.4754686', 'spin_buried_vol': '18.996758', 'ionization_energy': '1.8029876947402954', 'electron_affinity': '0.456825852394104', 'bde': '83.97753', 'bde_diff': '30.0'}"
+[CH]=C1C#CCC1,121.31547290086746,"{'max_spin': '0.32127294', 'spin_buried_vol': '37.37912', 'ionization_energy': '0.7726666927337646', 'electron_affinity': '-0.6599639654159546', 'bde': '110.838066', 'bde_diff': '-26.741615'}"
+C=NNC#CN[O],151.46970603295733,"{'max_spin': '0.43794182', 'spin_buried_vol': '25.377028', 'ionization_energy': '1.1020954847335815', 'electron_affinity': '-0.3076929450035095', 'bde': '71.08019', 'bde_diff': '-0.42321014'}"
+CC=C=NN([O])OC,142.59642148017883,"{'max_spin': '0.40339124', 'spin_buried_vol': '37.765984', 'ionization_energy': '0.6593629121780396', 'electron_affinity': '-0.147571861743927', 'bde': '73.319275', 'bde_diff': '13.152588'}"
+C=C(C)[O],68.58014655113222,"{'max_spin': '0.73512185', 'spin_buried_vol': '28.436644', 'ionization_energy': '1.904746413230896', 'electron_affinity': '0.08098844438791275', 'bde': '82.826775', 'bde_diff': '7.7821198'}"
+C=CON(N(N)CON)C1(N=N)CON1[O],143.8520228947912,"{'max_spin': '0.55182254', 'spin_buried_vol': '33.236702', 'ionization_energy': '1.132776141166687', 'electron_affinity': '-0.4439636766910553', 'bde': '72.137314', 'bde_diff': '-5.608757'}"
+C#CN(N)N(N)[O],138.51353389024734,"{'max_spin': '0.4727812', 'spin_buried_vol': '38.706276', 'ionization_energy': '0.6021656394004822', 'electron_affinity': '-0.22636905312538147', 'bde': '74.82333', 'bde_diff': '9.5761795'}"
+CC(N)C1=C(OC2=C(OO)N=N2)N([NH])C1,96.78705955403193,"{'max_spin': '0.36134163', 'spin_buried_vol': '28.208725', 'ionization_energy': '0.2875515818595886', 'electron_affinity': '-0.8108356595039368', 'bde': '79.70562', 'bde_diff': '0.0'}"
+NC1=CNO[CH]1,77.45253026485445,"{'max_spin': '0.47651893', 'spin_buried_vol': '35.417175', 'ionization_energy': '-1.032328486442566', 'electron_affinity': '-1.5812667608261108', 'bde': '79.10365', 'bde_diff': '-20.031963'}"
+[N]=C1ON=C1c1non1ON,134.47095614671707,"{'max_spin': '0.3217841', 'spin_buried_vol': '25.560162', 'ionization_energy': '0.8041130304336548', 'electron_affinity': '-0.37702876329421997', 'bde': '98.388535', 'bde_diff': '-13.501617'}"
+[O]N1N=C(O)NC23N(NO)C2(C#Cn2[nH]c4c2O4)N13,142.3440276512078,"{'max_spin': '0.22148238', 'spin_buried_vol': '43.408966', 'ionization_energy': '0.947712242603302', 'electron_affinity': '0.22324764728546143', 'bde': '73.92298', 'bde_diff': '-1.5360565'}"
+[O]NON1C=N1,140.48755428620746,"{'max_spin': '0.4689194', 'spin_buried_vol': '29.091682', 'ionization_energy': '1.2203134298324585', 'electron_affinity': '-0.3675159513950348', 'bde': '73.48017', 'bde_diff': '3.5394669'}"
+C=C(N)[N]N,96.22677588462831,"{'max_spin': '0.37290394', 'spin_buried_vol': '33.468555', 'ionization_energy': '0.3143191635608673', 'electron_affinity': '-1.1554380655288696', 'bde': '81.625755', 'bde_diff': '-2.1134567'}"
+[N]=C=C(ON)C(=N)N,167.90486040285654,"{'max_spin': '0.49682072', 'spin_buried_vol': '46.463493', 'ionization_energy': '1.1180309057235718', 'electron_affinity': '-0.13124749064445496', 'bde': '65.55576', 'bde_diff': '17.757164'}"
+CC1=CN=C([O])N=NC(NO)=N1,73.17357653379442,"{'max_spin': '0.28958812', 'spin_buried_vol': '36.55459', 'ionization_energy': '1.5043048858642578', 'electron_affinity': '0.6285565495491028', 'bde': '83.04043', 'bde_diff': '-9.634857'}"
+[CH]=C=C1OC2=C(C(=O)N3C#CC3=N)N1CN=N2,114.55852542604718,"{'max_spin': '0.25828785', 'spin_buried_vol': '40.886536', 'ionization_energy': '0.49147289991378784', 'electron_affinity': '-0.37172049283981323', 'bde': '85.602684', 'bde_diff': '-19.041885'}"
+[C]#CCOC(=O)C(=O)OC(C(=N)N)=C1OOC2=C1N=N2,59.95281604358128,"{'max_spin': '0.5171468', 'spin_buried_vol': '23.032166', 'ionization_energy': '2.160621166229248', 'electron_affinity': '1.1580265760421753', 'bde': '132.00319', 'bde_diff': '-45.907646'}"
+NC(N)C1=C=N[N]O1,129.4384153016976,"{'max_spin': '0.62303406', 'spin_buried_vol': '40.058464', 'ionization_energy': '1.556725263595581', 'electron_affinity': '-0.0683126300573349', 'bde': '66.49542', 'bde_diff': '3.186615'}"
+CNON(C(=NN=[N])OC)n1c#c[nH]1,119.48342734575272,"{'max_spin': '0.30337772', 'spin_buried_vol': '34.652313', 'ionization_energy': '0.0012854973319917917', 'electron_affinity': '-1.2167936563491821', 'bde': '69.68944', 'bde_diff': '14.561096'}"
+OCNN[N]C1=CC#C1,96.08476954698563,"{'max_spin': '0.30210313', 'spin_buried_vol': '36.189926', 'ionization_energy': '0.020017210394144058', 'electron_affinity': '-0.7974842190742493', 'bde': '68.086525', 'bde_diff': '2.4373016'}"
+C1=C2[N]C1=N2,110.47000402212143,"{'max_spin': '0.42737177', 'spin_buried_vol': '31.838593', 'ionization_energy': '2.144228458404541', 'electron_affinity': '0.655646562576294', 'bde': '68.73286', 'bde_diff': '48.88366'}"
+CN([NH])Oc1c#cnnoc2c(c1)O2,129.7765238966261,"{'max_spin': '0.43286216', 'spin_buried_vol': '30.157648', 'ionization_energy': '0.6038511991500854', 'electron_affinity': '-0.3794546127319336', 'bde': '80.15367', 'bde_diff': '0.0'}"
+CON=NC1=C(ON(N)N=O)c2c([O])on1c2=O,132.8355120931353,"{'max_spin': '0.27867162', 'spin_buried_vol': '55.785614', 'ionization_energy': '1.1623328924179077', 'electron_affinity': '0.449650377035141', 'bde': '76.81394', 'bde_diff': '5.04834'}"
+CON([C]1NOO1)C1(C(=O)NO)C#C1,76.65514769724437,"{'max_spin': '0.39372715', 'spin_buried_vol': '45.43587', 'ionization_energy': '-0.611212968826294', 'electron_affinity': '-0.6082140803337097', 'bde': '91.235405', 'bde_diff': '-14.141243'}"
+CNN[O],102.34459376335144,"{'max_spin': '0.52153456', 'spin_buried_vol': '28.421322', 'ionization_energy': '0.2011549174785614', 'electron_affinity': '-0.9714919924736023', 'bde': '69.56638', 'bde_diff': '2.754799'}"
+N#CC(=C=N[O])C(=NN)ONO,64.85140093735286,"{'max_spin': '0.63116515', 'spin_buried_vol': '19.282475', 'ionization_energy': '1.4348398447036743', 'electron_affinity': '0.2968129515647888', 'bde': '83.87722', 'bde_diff': '-10.37999'}"
+C#CN1N2C1([O])C(=C=C)C2(C(C)=O)N(O)O,66.72398906094688,"{'max_spin': '0.53473145', 'spin_buried_vol': '38.449787', 'ionization_energy': '2.1241040229797363', 'electron_affinity': '1.1940034627914429', 'bde': '97.37933', 'bde_diff': '-23.241982'}"
+C=C=C=NN1C2=C3C4(C#C2)OC34N1C([O])=C=N,143.0455265045166,"{'max_spin': '0.50747204', 'spin_buried_vol': '43.41913', 'ionization_energy': '0.7406519651412964', 'electron_affinity': '-0.044376738369464874', 'bde': '75.0368', 'bde_diff': '-12.412926'}"
+C=C=C(C=CO)N(C#N)C(=N)O[NH],39.0201188496181,"{'max_spin': '0.78457034', 'spin_buried_vol': '25.662067', 'ionization_energy': '1.7464348077774048', 'electron_affinity': '-0.5925253629684448', 'bde': '89.349915', 'bde_diff': '-17.375374'}"
+NC1=C(OO)C[N]C1,46.37524425983429,"{'max_spin': '0.75464004', 'spin_buried_vol': '34.107246', 'ionization_energy': '1.6240280866622925', 'electron_affinity': '-1.2200835943222046', 'bde': '91.145004', 'bde_diff': '-13.591255'}"
+C=C1C(N=C=C2N=NN2[O])=NON1O,116.48669546842575,"{'max_spin': '0.3060471', 'spin_buried_vol': '31.789051', 'ionization_energy': '1.783411979675293', 'electron_affinity': '0.6525555849075317', 'bde': '70.99253', 'bde_diff': '-0.21652222'}"
+[O]OC1=NN=C2C#CC3=C(C2)OC(=N1)C3,70.48372280597687,"{'max_spin': '0.5767817', 'spin_buried_vol': '24.322807', 'ionization_energy': '1.613507866859436', 'electron_affinity': '0.382160484790802', 'bde': '88.06716', 'bde_diff': '-15.987366'}"
+CN=CNC(=O)N1[C]=C=C1,73.01120460884911,"{'max_spin': '0.8032003', 'spin_buried_vol': '29.001377', 'ionization_energy': '0.4689185321331024', 'electron_affinity': '-0.024729155004024506', 'bde': '107.70436', 'bde_diff': '-20.496239'}"
+N=C=CCC#C[O],106.14025437831879,"{'max_spin': '0.58092767', 'spin_buried_vol': '35.186638', 'ionization_energy': '2.0687341690063477', 'electron_affinity': '0.5203790664672852', 'bde': '69.79671', 'bde_diff': '2.1423492'}"
+NOOC([C]=C=O)=C=NNO,91.7374365244593,"{'max_spin': '0.60940325', 'spin_buried_vol': '37.301655', 'ionization_energy': '0.8747149109840393', 'electron_affinity': '0.224211186170578', 'bde': '99.329865', 'bde_diff': '-27.295113'}"
+C=C1NC1C(C=NC)NC([O])=O,49.32996916770935,"{'max_spin': '0.5306283', 'spin_buried_vol': '25.861385', 'ionization_energy': '2.3644893169403076', 'electron_affinity': '1.920906901359558', 'bde': '112.961006', 'bde_diff': '-35.722664'}"
+O[CH]OC=C(O)C12N=NC13NN3ON2,58.8003152012825,"{'max_spin': '0.40667924', 'spin_buried_vol': '29.134277', 'ionization_energy': '-0.4686878025531769', 'electron_affinity': '-1.2404240369796753', 'bde': '93.34371', 'bde_diff': '-15.694031'}"
+C=NN1C(OC([O])=CCO)(C(N)N)C23C14C21C2(OO2)C431,122.46548271179199,"{'max_spin': '0.37186337', 'spin_buried_vol': '41.05865', 'ionization_energy': '1.6916862726211548', 'electron_affinity': '0.45146551728248596', 'bde': '67.554794', 'bde_diff': '15.898651'}"
+[O]NC1=C=C(ONO)N1,118.61224627494812,"{'max_spin': '0.8544136', 'spin_buried_vol': '36.332928', 'ionization_energy': '0.7442439794540405', 'electron_affinity': '-0.6465426683425903', 'bde': '67.84782', 'bde_diff': '-10.040421'}"
+N=C1NO[N]C=C1O,152.39711644819803,"{'max_spin': '0.31506565', 'spin_buried_vol': '43.902267', 'ionization_energy': '1.066738486289978', 'electron_affinity': '-0.5043115019798279', 'bde': '59.922688', 'bde_diff': '16.248356'}"
+C#CC1=C=C(NO)C(C#C)[N]1,133.8100116423198,"{'max_spin': '0.61011606', 'spin_buried_vol': '46.867317', 'ionization_energy': '0.6628526449203491', 'electron_affinity': '-0.4164344370365143', 'bde': '88.10838', 'bde_diff': '-23.870049'}"
+C=c1c2c3c(n1[N]OC2)=NC3,134.7196991443634,"{'max_spin': '0.5955099', 'spin_buried_vol': '39.495193', 'ionization_energy': '0.7505487203598022', 'electron_affinity': '-0.6400331854820251', 'bde': '73.25305', 'bde_diff': '9.741379'}"
+N=CN=C([C]=O)On1n2n1N(ON)C(=O)OCN2NN,99.74637885604587,"{'max_spin': '0.5421118', 'spin_buried_vol': '57.675022', 'ionization_energy': '0.1211349293589592', 'electron_affinity': '-0.43768182396888733', 'bde': '91.97474', 'bde_diff': '-17.347313'}"
+CN(O)C1=C([N]O)OC2=NC23C(=O)C3=N1,96.11046825136455,"{'max_spin': '0.29135537', 'spin_buried_vol': '37.688522', 'ionization_energy': '1.2598013877868652', 'electron_affinity': '0.5013572573661804', 'bde': '61.172535', 'bde_diff': '2.081932'}"
+NC=C[N]O,110.34594821929932,"{'max_spin': '0.3665223', 'spin_buried_vol': '28.672064', 'ionization_energy': '-0.19544056057929993', 'electron_affinity': '-1.5526050329208374', 'bde': '66.98243', 'bde_diff': '0.7698364'}"
+[O]C1CN=C(NNO)O1,36.80715835094452,"{'max_spin': '0.84604365', 'spin_buried_vol': '29.10934', 'ionization_energy': '1.7721220254898071', 'electron_affinity': '1.13498055934906', 'bde': '105.149284', 'bde_diff': '-33.46811'}"
+[CH2]C(N)C1=NC2=C=C(C#C2)N1N,106.07353757108959,"{'max_spin': '0.60799104', 'spin_buried_vol': '42.514015', 'ionization_energy': '0.6031543016433716', 'electron_affinity': '-1.0230486392974854', 'bde': '101.35442', 'bde_diff': '-28.602386'}"
+N#CNC(N=NOC(=[C]O)NN(O)O)=C1C#C1,116.8319561779499,"{'max_spin': '0.22147618', 'spin_buried_vol': '40.20612', 'ionization_energy': '0.5018633604049683', 'electron_affinity': '-0.2898484170436859', 'bde': '105.42971', 'bde_diff': '-44.173237'}"
+C=C(C)C(=C(C)C#CN=O)N([O])N=O,122.97505897283555,"{'max_spin': '0.3321891', 'spin_buried_vol': '40.50378', 'ionization_energy': '1.6744345426559448', 'electron_affinity': '0.48859378695487976', 'bde': '76.911804', 'bde_diff': '9.206078'}"
+C=CNO[O],56.335309701306485,"{'max_spin': '0.54342514', 'spin_buried_vol': '21.479244', 'ionization_energy': '2.473726749420166', 'electron_affinity': '0.20441165566444397', 'bde': '85.28058', 'bde_diff': '-8.528603'}"
+[N]=C=c1nc2c(n1C1=NC#C1)=NOO2,157.30628614766255,"{'max_spin': '0.24375993', 'spin_buried_vol': '35.02753', 'ionization_energy': '1.1960561275482178', 'electron_affinity': '-0.3097516596317291', 'bde': '62.411785', 'bde_diff': '30.0'}"
+C=N[CH]C(=CNC)N=C=C(OC#N)C1=NC(C)OC1=O,107.24245929718018,"{'max_spin': '0.21665525', 'spin_buried_vol': '43.075222', 'ionization_energy': '0.03914446011185646', 'electron_affinity': '-0.623263418674469', 'bde': '74.50945', 'bde_diff': '-2.0390549'}"
+CN1C(C#CC(O)=C=N)=C=C1C(=NC(C)(O)O)C([O])=O,49.93921339511871,"{'max_spin': '0.8085701', 'spin_buried_vol': '40.367718', 'ionization_energy': '1.3291935920715332', 'electron_affinity': '0.752214252948761', 'bde': '111.798935', 'bde_diff': '-52.281563'}"
+C=CC#CN([O])N(C)C,166.62747377157214,"{'max_spin': '0.31326893', 'spin_buried_vol': '34.05865', 'ionization_energy': '0.920324444770813', 'electron_affinity': '-0.2851528823375702', 'bde': '77.13806', 'bde_diff': '18.164421'}"
+CCNNN(O)N1OC([NH])=C=C=C(N=O)O1,90.67287682635445,"{'max_spin': '0.24516019', 'spin_buried_vol': '24.916918', 'ionization_energy': '1.6131566762924194', 'electron_affinity': '0.5003867149353027', 'bde': '82.418274', 'bde_diff': '-9.09745'}"
+N[N]C#CC=NO,135.71145694596427,"{'max_spin': '0.2709759', 'spin_buried_vol': '22.537731', 'ionization_energy': '0.784505307674408', 'electron_affinity': '-0.6005898118019104', 'bde': '71.3399', 'bde_diff': '10.727715'}"
+C=C(N)C1(O)C=C1[N]N,120.92759501934052,"{'max_spin': '0.38251263', 'spin_buried_vol': '40.053226', 'ionization_energy': '0.30161863565444946', 'electron_affinity': '-0.8266670107841492', 'bde': '70.359856', 'bde_diff': '10.718071'}"
+CC(=O)OOONN[O],133.52870268481118,"{'max_spin': '0.50330764', 'spin_buried_vol': '29.947262', 'ionization_energy': '1.2816963195800781', 'electron_affinity': '-0.199192076921463', 'bde': '69.24082', 'bde_diff': '2.9698563'}"
+CNN(O)N[O],143.24180333103453,"{'max_spin': '0.51047003', 'spin_buried_vol': '32.82433', 'ionization_energy': '0.7520613670349121', 'electron_affinity': '-0.23338773846626282', 'bde': '69.95492', 'bde_diff': '0.55165863'}"
+C=C1ONC12C#C[N]C#CO2,80.88045471055167,"{'max_spin': '0.27636343', 'spin_buried_vol': '31.493212', 'ionization_energy': '1.7932130098342896', 'electron_affinity': '0.7866291403770447', 'bde': '85.54878', 'bde_diff': '-3.7424316'}"
+N[CH]C1=C=NC(N(O)O)=NN1O,75.08422684669495,"{'max_spin': '0.8239726', 'spin_buried_vol': '41.282856', 'ionization_energy': '0.010245297104120255', 'electron_affinity': '-0.815834641456604', 'bde': '69.791405', 'bde_diff': '-6.7412643'}"
+CC(N=C=C(NO)C1=C=C1[CH]C#CO)ON,100.70242639950344,"{'max_spin': '0.6304218', 'spin_buried_vol': '39.5868', 'ionization_energy': '0.06853935867547989', 'electron_affinity': '-0.4520573019981384', 'bde': '72.73944', 'bde_diff': '-3.5823593'}"
+NC12NN(O)N1C=NN([O])C2=O,68.94521484204702,"{'max_spin': '0.44587967', 'spin_buried_vol': '29.246624', 'ionization_energy': '1.2386773824691772', 'electron_affinity': '0.37067604064941406', 'bde': '82.36358', 'bde_diff': '-7.486389'}"
+N#CN(O)C=N[O],73.13713228702545,"{'max_spin': '0.5542094', 'spin_buried_vol': '25.847603', 'ionization_energy': '1.7650301456451416', 'electron_affinity': '0.4500825107097626', 'bde': '86.87724', 'bde_diff': '-4.764229'}"
+CN(CNC#CN(C#N)OC12C([O])=C1C21C2OC21)NN,80.03796577453613,"{'max_spin': '0.6549578', 'spin_buried_vol': '37.785854', 'ionization_energy': '1.7131381034851074', 'electron_affinity': '0.8335274457931519', 'bde': '66.43196', 'bde_diff': '4.791168'}"
+C#CN1N2N=C(O)C2C(=C)N([O])N1O,127.81923173155104,"{'max_spin': '0.36229134', 'spin_buried_vol': '35.149006', 'ionization_energy': '0.6637498140335083', 'electron_affinity': '-0.27488309144973755', 'bde': '82.03738', 'bde_diff': '1.1254272'}"
+C[N]N=C(C#Cn1oooo1)ON=O,163.12337735721044,"{'max_spin': '0.38472936', 'spin_buried_vol': '34.621513', 'ionization_energy': '0.8044859766960144', 'electron_affinity': '-0.30124202370643616', 'bde': '76.957245', 'bde_diff': '14.395485'}"
+CC=C1CN1[N]N,95.69198763370515,"{'max_spin': '0.7030131', 'spin_buried_vol': '33.45838', 'ionization_energy': '-0.33095934987068176', 'electron_affinity': '-1.4643235206604004', 'bde': '77.3642', 'bde_diff': '2.8822937'}"
+N#CNN[O],111.80570194763796,"{'max_spin': '0.5292981', 'spin_buried_vol': '27.519226', 'ionization_energy': '1.6173123121261597', 'electron_affinity': '-0.09900812059640884', 'bde': '73.23745', 'bde_diff': '1.740303'}"
+C#CC1N[C]1N,53.77649366855621,"{'max_spin': '0.60951346', 'spin_buried_vol': '34.252167', 'ionization_energy': '-0.9683784246444702', 'electron_affinity': '-0.8908804059028625', 'bde': '97.86363', 'bde_diff': '-3.2684631'}"
+C[CH]C(NO)=C1C=CON1,87.97600716352464,"{'max_spin': '0.41075364', 'spin_buried_vol': '41.617126', 'ionization_energy': '-0.655198335647583', 'electron_affinity': '-1.4506655931472778', 'bde': '78.82758', 'bde_diff': '-22.137966'}"
+NN1C=C2N[N]C34C#CC(=C3O4)C21,111.62074986525944,"{'max_spin': '0.4896342', 'spin_buried_vol': '44.53313', 'ionization_energy': '0.38647952675819397', 'electron_affinity': '-0.46516579389572144', 'bde': '72.15953', 'bde_diff': '-7.3644104'}"
+C=CC(=N)ON1[C]=C1N(C#N)C#N,79.18973233018602,"{'max_spin': '0.51985544', 'spin_buried_vol': '33.940296', 'ionization_energy': '1.118406057357788', 'electron_affinity': '0.9647818803787231', 'bde': '95.22796', 'bde_diff': '2.8514328'}"
+CC(=CN)OC1=C2C3=NC4=C2CN(N)[N]C(=C=C=O)C341,132.00301203131676,"{'max_spin': '0.24464126', 'spin_buried_vol': '56.245296', 'ionization_energy': '0.35414743423461914', 'electron_affinity': '-0.2000024914741516', 'bde': '60.130608', 'bde_diff': '17.008728'}"
+N=C=C1C(ON2C=N2)=NC1=C(O)N(C=CN)OON[O],83.50166738033295,"{'max_spin': '0.3991006', 'spin_buried_vol': '28.456697', 'ionization_energy': '0.1083599105477333', 'electron_affinity': '-0.6991552710533142', 'bde': '73.66723', 'bde_diff': '-11.521614'}"
+CCC([N]O)=NN,146.32187974452972,"{'max_spin': '0.3512333', 'spin_buried_vol': '38.883545', 'ionization_energy': '0.6450737118721008', 'electron_affinity': '-0.7623029947280884', 'bde': '72.70967', 'bde_diff': '-2.195961'}"
+CC1=C2[C]1C(=C(N=N)N=O)C2=C=O,107.78839949199131,"{'max_spin': '0.25351626', 'spin_buried_vol': '38.721325', 'ionization_energy': '0.44626694917678833', 'electron_affinity': '0.058194391429424286', 'bde': '88.19616', 'bde_diff': '-20.229622'}"
+CN([N]NCO)ON(C#N)N=N,109.21920575307948,"{'max_spin': '0.6962543', 'spin_buried_vol': '46.39898', 'ionization_energy': '-0.03383871540427208', 'electron_affinity': '-1.1284128427505493', 'bde': '70.811356', 'bde_diff': '2.9693756'}"
+CN=NN(C(N)=NO[NH])C1=NN1Oc1noc#coo1,103.83032364504678,"{'max_spin': '0.6034313', 'spin_buried_vol': '21.179543', 'ionization_energy': '1.1969914436340332', 'electron_affinity': '-0.3021025061607361', 'bde': '84.26769', 'bde_diff': '0.0'}"
+CC=C=C(O)N([N]O)N=CN,100.52604150772098,"{'max_spin': '0.57895255', 'spin_buried_vol': '40.667812', 'ionization_energy': '-0.09713690727949142', 'electron_affinity': '-1.253720760345459', 'bde': '79.65177', 'bde_diff': '-5.2442245'}"
+ONC1=[C]N=C1,100.3381576538086,"{'max_spin': '0.39243785', 'spin_buried_vol': '27.77141', 'ionization_energy': '0.7475827932357788', 'electron_affinity': '0.1562393605709076', 'bde': '114.43037', 'bde_diff': '-49.089096'}"
+N#CCC(=O)OON1N=C(C(C#N)=NC2=N[CH]2)C12OO2,98.59637747492108,"{'max_spin': '0.41322565', 'spin_buried_vol': '25.530478', 'ionization_energy': '0.5581203699111938', 'electron_affinity': '-0.18579557538032532', 'bde': '99.48703', 'bde_diff': '-8.607994'}"
+[O]C(=O)NC(CO)=NC#Cn1[nH]o1,67.41825938224792,"{'max_spin': '0.37953436', 'spin_buried_vol': '36.394978', 'ionization_energy': '1.4336202144622803', 'electron_affinity': '0.7873250842094421', 'bde': '113.60697', 'bde_diff': '-37.30163'}"
+N#CC(N=O)=C(N)C1=NC1=C=NN=C=C=NC#CC[O],39.44831383228302,"{'max_spin': '0.6805152', 'spin_buried_vol': '23.474075', 'ionization_energy': '1.4093363285064697', 'electron_affinity': '0.625158965587616', 'bde': '105.67851', 'bde_diff': '-28.882591'}"
+C=C1C2OOOC12O[N]N,102.33642306498118,"{'max_spin': '0.68259907', 'spin_buried_vol': '35.31266', 'ionization_energy': '0.3941013514995575', 'electron_affinity': '-1.1122442483901978', 'bde': '75.39695', 'bde_diff': '4.8205185'}"
+C#CCN(O)C#CN([O])N(C#N)N=O,92.18763867446356,"{'max_spin': '0.45737517', 'spin_buried_vol': '33.685215', 'ionization_energy': '1.6857051849365234', 'electron_affinity': '0.6563614010810852', 'bde': '79.13941', 'bde_diff': '-5.860321'}"
+CC1([O])C2=C3N=NC(C4(O)CC5=NCN6N=C6N54)=C1C32,78.11200388840267,"{'max_spin': '0.40994033', 'spin_buried_vol': '42.209663', 'ionization_energy': '1.4371740818023682', 'electron_affinity': '0.49411341547966003', 'bde': '103.14682', 'bde_diff': '-22.93711'}"
+NC1=C=CC2=N[C]=C(N1)ON2,74.58120890174592,"{'max_spin': '0.7678214', 'spin_buried_vol': '37.69811', 'ionization_energy': '0.38589224219322205', 'electron_affinity': '-0.3331412374973297', 'bde': '112.19488', 'bde_diff': '-44.675743'}"
+[NH]C1=NOOC#CC23C(=O)C2(C2=C4ON5C#CC42O5)N13,93.23543635436467,"{'max_spin': '0.38234395', 'spin_buried_vol': '43.894707', 'ionization_energy': '1.8111613988876343', 'electron_affinity': '0.7555540800094604', 'bde': '88.709656', 'bde_diff': '0.0'}"
+CN1C2=NOC(=C(O)CN1OO)[C]2OO,114.32078424521856,"{'max_spin': '0.31574315', 'spin_buried_vol': '37.55544', 'ionization_energy': '0.4066530168056488', 'electron_affinity': '-0.6964733004570007', 'bde': '78.932076', 'bde_diff': '-4.19014'}"
+[C]#COc1c2c#cn1C(C=C)(N1C(=C)C(=N)N1N=C)O2,79.12413066625595,"{'max_spin': '0.3995047', 'spin_buried_vol': '24.099365', 'ionization_energy': '0.7932500839233398', 'electron_affinity': '0.3289438784122467', 'bde': '125.32629', 'bde_diff': '-28.988243'}"
+C1#CC2N(O1)C1=NN2n2on2[C]2Nn3oc2c[nH]n31,68.08089154958725,"{'max_spin': '0.44931296', 'spin_buried_vol': '40.54654', 'ionization_energy': '-0.3331829011440277', 'electron_affinity': '-0.9878259301185608', 'bde': '90.21604', 'bde_diff': '-17.127861'}"
+CO[N]N1CCN2N=C3N=C4N3NC42N1,104.34242781464545,"{'max_spin': '0.55880713', 'spin_buried_vol': '41.694958', 'ionization_energy': '0.03589192405343056', 'electron_affinity': '-1.0213069915771484', 'bde': '77.4775', 'bde_diff': '3.451828'}"
+CNC1=NC23[C](C12)N1N2ON1C2=C(N=O)C12N=C3N1O2,98.81887519359589,"{'max_spin': '0.25245672', 'spin_buried_vol': '36.44171', 'ionization_energy': '0.7552963495254517', 'electron_affinity': '0.3280019462108612', 'bde': '105.86138', 'bde_diff': '-14.475563'}"
+N=CN[O],97.68191337585449,"{'max_spin': '0.48532772', 'spin_buried_vol': '21.9483', 'ionization_energy': '1.770042061805725', 'electron_affinity': '-0.3136911690235138', 'bde': '71.90197', 'bde_diff': '11.006859'}"
+CC(=O)ON[O],117.30591968127658,"{'max_spin': '0.5140542', 'spin_buried_vol': '28.965725', 'ionization_energy': '1.3877002000808716', 'electron_affinity': '-0.29789936542510986', 'bde': '73.907234', 'bde_diff': '5.6649323'}"
+O[N]C#CNO,127.03197392395563,"{'max_spin': '0.46792942', 'spin_buried_vol': '25.169739', 'ionization_energy': '0.5595406293869019', 'electron_affinity': '-0.4428843557834625', 'bde': '70.50543', 'bde_diff': '0.0'}"
+NC#C[N]NO,91.30938169785908,"{'max_spin': '0.43442786', 'spin_buried_vol': '31.793238', 'ionization_energy': '0.18332502245903015', 'electron_affinity': '-0.7582253217697144', 'bde': '67.73489', 'bde_diff': '4.558914'}"
+C#CN[N]CCO,84.86434192316874,"{'max_spin': '0.6398059', 'spin_buried_vol': '38.945053', 'ionization_energy': '0.562318742275238', 'electron_affinity': '-1.276759147644043', 'bde': '81.00465', 'bde_diff': '-7.268135'}"
+[O]NNCC=CO,103.89905869960785,"{'max_spin': '0.5185116', 'spin_buried_vol': '29.824638', 'ionization_energy': '0.3415387272834778', 'electron_affinity': '-0.8353316187858582', 'bde': '69.61698', 'bde_diff': '3.5364456'}"
+O=C=C1NO[N]O1,122.1365669965744,"{'max_spin': '0.61662966', 'spin_buried_vol': '27.96805', 'ionization_energy': '0.8855028748512268', 'electron_affinity': '-0.6709763407707214', 'bde': '67.6806', 'bde_diff': '3.2757874'}"
+CC(C)(C#N)[N]NN,105.18220531940462,"{'max_spin': '0.6319327', 'spin_buried_vol': '47.13582', 'ionization_energy': '-0.023003187030553818', 'electron_affinity': '-1.2540616989135742', 'bde': '79.42853', 'bde_diff': '-8.078232'}"
+OC#C[N]N(O)OOO,153.22135784157683,"{'max_spin': '0.40957633', 'spin_buried_vol': '39.480194', 'ionization_energy': '0.9750756025314331', 'electron_affinity': '0.005689121782779694', 'bde': '74.396065', 'bde_diff': '-9.400558'}"
+[O]N=C=CC1=CN=N1,87.25883470262801,"{'max_spin': '0.45957002', 'spin_buried_vol': '19.135143', 'ionization_energy': '1.6205412149429321', 'electron_affinity': '0.19515767693519592', 'bde': '82.5111', 'bde_diff': '-7.048744'}"
+CN(O)N(N)N([O])C#N,87.38454067707063,"{'max_spin': '0.57364506', 'spin_buried_vol': '34.555172', 'ionization_energy': '1.6223074197769165', 'electron_affinity': '0.35552626848220825', 'bde': '81.5969', 'bde_diff': '-9.438873'}"
+[N]=CC(=C=NO)ONO,41.82216630663191,"{'max_spin': '0.7003772', 'spin_buried_vol': '26.49708', 'ionization_energy': '1.4531859159469604', 'electron_affinity': '-0.6134564876556396', 'bde': '92.82327', 'bde_diff': '-19.623466'}"
+[O]NN=C=C1C#CN=NC1,147.70926199640547,"{'max_spin': '0.37494326', 'spin_buried_vol': '25.370968', 'ionization_energy': '1.16653573513031', 'electron_affinity': '-0.05107768625020981', 'bde': '71.9104', 'bde_diff': '3.2471924'}"
+CC1C=C2[N]N2N1O,146.08081316947937,"{'max_spin': '0.5684744', 'spin_buried_vol': '28.820635', 'ionization_energy': '0.8907608985900879', 'electron_affinity': '-0.24723348021507263', 'bde': '77.81763', 'bde_diff': '-5.2261276'}"
+C=C1C(N=N)=C(N)N1[O],158.569012258734,"{'max_spin': '0.39931905', 'spin_buried_vol': '41.02924', 'ionization_energy': '0.6402265429496765', 'electron_affinity': '-0.49994656443595886', 'bde': '69.198906', 'bde_diff': '-9.4129715'}"
+COC#CN[O],117.18109181949069,"{'max_spin': '0.41786665', 'spin_buried_vol': '25.347815', 'ionization_energy': '1.3871663808822632', 'electron_affinity': '-0.3107185959815979', 'bde': '72.206055', 'bde_diff': '0.53448486'}"
+CC1=C([N]O)O1,141.2522268295288,"{'max_spin': '0.7025075', 'spin_buried_vol': '33.756428', 'ionization_energy': '0.9428353309631348', 'electron_affinity': '-0.2545497715473175', 'bde': '78.63435', 'bde_diff': '2.1109543'}"
+[O]NC1=C(n2oo2)N(O)C1=O,118.38963557992662,"{'max_spin': '0.25114235', 'spin_buried_vol': '32.757343', 'ionization_energy': '0.412322998046875', 'electron_affinity': '-0.42922183871269226', 'bde': '69.04827', 'bde_diff': '3.550911'}"
+C#CN(N)C#CN1CN1N([O])O,138.14410903837,"{'max_spin': '0.47634402', 'spin_buried_vol': '36.623928', 'ionization_energy': '0.8043569922447205', 'electron_affinity': '-0.0821252390742302', 'bde': '75.27169', 'bde_diff': '0.0'}"
+[CH]=C=C1C#CN1O,60.92896640300751,"{'max_spin': '0.45340782', 'spin_buried_vol': '33.599358', 'ionization_energy': '-0.02587505802512169', 'electron_affinity': '-0.6735050082206726', 'bde': '84.61023', 'bde_diff': '-13.501694'}"
+NC1=NN1[O],117.2254396080971,"{'max_spin': '0.4008269', 'spin_buried_vol': '25.297361', 'ionization_energy': '1.4501818418502808', 'electron_affinity': '-0.08670315891504288', 'bde': '80.14149', 'bde_diff': '6.938568'}"
+CC1(ON)[N]N2C3=C(C#C3)C(=O)C21,170.63463497161865,"{'max_spin': '0.3905425', 'spin_buried_vol': '46.57811', 'ionization_energy': '1.007757306098938', 'electron_affinity': '-0.13655352592468262', 'bde': '78.37769', 'bde_diff': '2.737915'}"
+CNNOC1(NO[O])OOC#CN=C=NC1=O,66.98271637303488,"{'max_spin': '0.36515075', 'spin_buried_vol': '23.718346', 'ionization_energy': '2.2995216846466064', 'electron_affinity': '0.5903928279876709', 'bde': '83.88265', 'bde_diff': '-11.649483'}"
+C#CC(C=N[N]N)N1C#CCOO1,84.49422967327494,"{'max_spin': '0.42509943', 'spin_buried_vol': '32.31691', 'ionization_energy': '-0.038668420165777206', 'electron_affinity': '-0.9578349590301514', 'bde': '78.10853', 'bde_diff': '-4.0470963'}"
+CCC=C(N)O[O],81.01041872054337,"{'max_spin': '0.5491712', 'spin_buried_vol': '25.758352', 'ionization_energy': '1.7055511474609375', 'electron_affinity': '-0.03914966806769371', 'bde': '88.89617', 'bde_diff': '-9.97522'}"
+CC(=[C]O)NNN1C2=C=NC1(C=O)O2,82.35527245487485,"{'max_spin': '0.7343169', 'spin_buried_vol': '43.836044', 'ionization_energy': '0.3855273425579071', 'electron_affinity': '-0.37549838423728943', 'bde': '107.22546', 'bde_diff': '-39.983185'}"
+C=C(N)N[O],78.7608197416578,"{'max_spin': '0.4388188', 'spin_buried_vol': '24.046524', 'ionization_energy': '1.301217794418335', 'electron_affinity': '-0.6579804420471191', 'bde': '69.275505', 'bde_diff': '8.973045'}"
+C=C1CC(=N[N]O)O1,101.37678885459903,"{'max_spin': '0.6275407', 'spin_buried_vol': '29.79771', 'ionization_energy': '0.6632071137428284', 'electron_affinity': '-0.8383230566978455', 'bde': '82.54504', 'bde_diff': '-10.892868'}"
+COC(N[NH])=C(N=NCC(C)=N)C1OO1,86.04611492156984,"{'max_spin': '0.5155482', 'spin_buried_vol': '30.479017', 'ionization_energy': '0.363146036863327', 'electron_affinity': '-0.9702021479606628', 'bde': '81.641464', 'bde_diff': '-13.99585'}"
+CN(N[O])C(=C=N)N=O,144.2104625638042,"{'max_spin': '0.34880784', 'spin_buried_vol': '31.160349', 'ionization_energy': '0.9766405820846558', 'electron_affinity': '0.04206252843141556', 'bde': '72.745384', 'bde_diff': '-9.431332'}"
+CN(O)[N]NCN=C=O,102.48832909549985,"{'max_spin': '0.6721672', 'spin_buried_vol': '43.622746', 'ionization_energy': '-0.43386349081993103', 'electron_affinity': '-1.480286955833435', 'bde': '71.608826', 'bde_diff': '-3.2685928'}"
+CC1=NC2=C[C](C=N1)C2C,118.88417762517929,"{'max_spin': '0.2986859', 'spin_buried_vol': '47.67091', 'ionization_energy': '0.48737725615501404', 'electron_affinity': '-0.9788135886192322', 'bde': '99.354164', 'bde_diff': '-12.802673'}"
+NN=C=C1[N]ON1NN,110.88488464696067,"{'max_spin': '0.69069916', 'spin_buried_vol': '30.36804', 'ionization_energy': '0.5238168239593506', 'electron_affinity': '-0.6481539607048035', 'bde': '69.894745', 'bde_diff': '2.8294067'}"
+CCO[C]=C=C(C(C)=C=N)C(O)=C(O)N=NC,100.07508670432229,"{'max_spin': '0.25288126', 'spin_buried_vol': '57.251442', 'ionization_energy': '0.14786627888679504', 'electron_affinity': '-0.5786458849906921', 'bde': '82.961586', 'bde_diff': '-18.450615'}"
+C[CH]OC1NC(=C=C(N)C#CNO)N1N=O,71.56006920337677,"{'max_spin': '0.7803096', 'spin_buried_vol': '35.57555', 'ionization_energy': '-0.12196185439825058', 'electron_affinity': '-1.3640042543411255', 'bde': '95.42712', 'bde_diff': '-24.761696'}"
+CN([O])O,131.76551714965274,"{'max_spin': '0.49908882', 'spin_buried_vol': '28.991846', 'ionization_energy': '0.6986205577850342', 'electron_affinity': '-0.5912042856216431', 'bde': '70.778984', 'bde_diff': '0.0'}"
+[CH]1C=CN1,59.08695334196091,"{'max_spin': '0.40055338', 'spin_buried_vol': '29.114622', 'ionization_energy': '-1.0229315757751465', 'electron_affinity': '-1.5398393869400024', 'bde': '85.34255', 'bde_diff': '0.0'}"
+CN(N=NC=C[NH])N(N=NC1=NN1Oc1n[nH][nH]1)NN,90.21066880226135,"{'max_spin': '0.25819564', 'spin_buried_vol': '32.51327', 'ionization_energy': '0.4211668372154236', 'electron_affinity': '-0.534988522529602', 'bde': '83.57961', 'bde_diff': '-10.084587'}"
+C[N]NC(NN)=C(OC#CO)OC=O,105.73168790340425,"{'max_spin': '0.50370914', 'spin_buried_vol': '38.181587', 'ionization_energy': '-0.046253230422735214', 'electron_affinity': '-1.2934681177139282', 'bde': '78.60385', 'bde_diff': '-8.168579'}"
+ONC1(C2=CON[N]NN2O)C#C1,87.6438046693802,"{'max_spin': '0.28518337', 'spin_buried_vol': '31.4598', 'ionization_energy': '-0.19416579604148865', 'electron_affinity': '-0.8241199254989624', 'bde': '77.88182', 'bde_diff': '-8.566017'}"
+[NH]N=C=C=NN=C=C=C1N=NN2C=C(OO2)C12OO2,112.6041892341205,"{'max_spin': '0.2934086', 'spin_buried_vol': '21.296621', 'ionization_energy': '0.8122074604034424', 'electron_affinity': '-0.12692052125930786', 'bde': '84.684875', 'bde_diff': '0.0'}"
+[N]=C=C1C#CC1=C(N)C=O,172.80544644594193,"{'max_spin': '0.263954', 'spin_buried_vol': '36.003147', 'ionization_energy': '0.9192296266555786', 'electron_affinity': '-0.2716047465801239', 'bde': '64.71365', 'bde_diff': '19.794052'}"
+CC[N]NO,100.78419589996338,"{'max_spin': '0.68662214', 'spin_buried_vol': '35.115303', 'ionization_energy': '-0.068430595099926', 'electron_affinity': '-1.4334239959716797', 'bde': '75.59157', 'bde_diff': '-6.4422684'}"
+O=NC(=O)N1C2=C3C#COC1(O[C]2N=NO)OC31OO1,101.92597209555761,"{'max_spin': '0.19415489', 'spin_buried_vol': '27.147963', 'ionization_energy': '1.228132963180542', 'electron_affinity': '0.3558402955532074', 'bde': '72.78452', 'bde_diff': '10.406906'}"
+[N]=NC(NO)=C1C=C1,95.97869956493378,"{'max_spin': '0.63033396', 'spin_buried_vol': '27.495398', 'ionization_energy': '-0.6485434770584106', 'electron_affinity': '-1.8260650634765625', 'bde': '68.8676', 'bde_diff': '0.44176483'}"
+CC(=NCN=N)ON([O])C#CC#N,121.89479994773865,"{'max_spin': '0.51024085', 'spin_buried_vol': '31.59706', 'ionization_energy': '1.4813506603240967', 'electron_affinity': '0.16910868883132935', 'bde': '76.102554', 'bde_diff': '-11.526207'}"
+C#CCN[O],79.65216141939163,"{'max_spin': '0.4876407', 'spin_buried_vol': '29.034197', 'ionization_energy': '1.4012341499328613', 'electron_affinity': '-0.8264484405517578', 'bde': '72.150185', 'bde_diff': '8.090126'}"
+[NH]OC1=CC(=C=N)N=C2OC#Cn3oc4c3C24N1ON,142.71730296952384,"{'max_spin': '0.31433305', 'spin_buried_vol': '37.105404', 'ionization_energy': '0.8386330008506775', 'electron_affinity': '-0.41760018467903137', 'bde': '87.99707', 'bde_diff': '-30.062485'}"
+N#CN(O)N[O],91.82680903162274,"{'max_spin': '0.49012482', 'spin_buried_vol': '27.64317', 'ionization_energy': '2.005561113357544', 'electron_affinity': '0.19355791807174683', 'bde': '73.36951', 'bde_diff': '6.803299'}"
+O=[C]C=C1C#CC#CN1OO,57.96214962005615,"{'max_spin': '0.49864244', 'spin_buried_vol': '32.89427', 'ionization_energy': '-0.010509666055440903', 'electron_affinity': '-0.731341540813446', 'bde': '88.64551', 'bde_diff': '-0.61229706'}"
+[NH]C1=C=C1C#CN,95.38594961166385,"{'max_spin': '0.7397435', 'spin_buried_vol': '30.912952', 'ionization_energy': '0.6689527034759521', 'electron_affinity': '0.005059555172920227', 'bde': '82.943954', 'bde_diff': '-1.3499069'}"
+C=C=C1N(C(=O)[C]=O)C23C(=C=C)N(N)C12C3=C=C=O,103.41014242172241,"{'max_spin': '0.42168826', 'spin_buried_vol': '33.069187', 'ionization_energy': '0.5366367697715759', 'electron_affinity': '-0.22826668620109558', 'bde': '88.41746', 'bde_diff': '-10.011406'}"
+[N]=C(N)NC(=C=C1C=N1)ON=C(NO)OO,93.95070246287753,"{'max_spin': '0.7129334', 'spin_buried_vol': '28.772402', 'ionization_energy': '0.5621832013130188', 'electron_affinity': '-0.464102178812027', 'bde': '102.16908', 'bde_diff': '-32.03489'}"
+CN(ONOO)N([O])C#CC=CO,149.05664499529775,"{'max_spin': '0.3974834', 'spin_buried_vol': '37.550747', 'ionization_energy': '0.8824286460876465', 'electron_affinity': '-0.10304673761129379', 'bde': '77.88366', 'bde_diff': '-1.8293762'}"
+NN1N=NOC2=NCc3c4c1c(n32)NC[N]O4,78.67501913649696,"{'max_spin': '0.36986187', 'spin_buried_vol': '34.57679', 'ionization_energy': '0.23254930973052979', 'electron_affinity': '-0.7683030366897583', 'bde': '84.50249', 'bde_diff': '-11.527664'}"
+CN=C1C(=O)ON2C#CC1N(C=O)C2=C=C1[N]C2=C1O2,80.72858431509562,"{'max_spin': '0.77401334', 'spin_buried_vol': '35.603523', 'ionization_energy': '1.3720191717147827', 'electron_affinity': '0.40631237626075745', 'bde': '72.68324', 'bde_diff': '8.188431'}"
+C=NC([O])=C1c2cc(C3(OC=N)N=NC3=O)oooc21,80.1761286343847,"{'max_spin': '0.32698902', 'spin_buried_vol': '44.872337', 'ionization_energy': '1.5122352838516235', 'electron_affinity': '0.6134716868400574', 'bde': '86.93328', 'bde_diff': '11.687645'}"
+CN(N)C1=C2C3=C(N3)C3([O])C2=C13,88.21192157268524,"{'max_spin': '0.42614418', 'spin_buried_vol': '34.51913', 'ionization_energy': '0.753620982170105', 'electron_affinity': '0.3180265724658966', 'bde': '99.46459', 'bde_diff': '-33.455566'}"
+C=NC(C#N)=C(ON[O])C(=O)C#CC#N,89.82306216444287,"{'max_spin': '0.43522352', 'spin_buried_vol': '27.653198', 'ionization_energy': '1.3834245204925537', 'electron_affinity': '0.41673481464385986', 'bde': '72.7251', 'bde_diff': '5.0560913'}"
+C=C1O[CH]C23C(=N)OC#CC4(OOC142)C31C#CNN=N1,128.64094865322113,"{'max_spin': '0.34343606', 'spin_buried_vol': '45.81275', 'ionization_energy': '0.7412517070770264', 'electron_affinity': '-0.6327472925186157', 'bde': '95.44442', 'bde_diff': '-7.013893'}"
+[O]N(O)C=CO,134.13400200435092,"{'max_spin': '0.40742874', 'spin_buried_vol': '33.338123', 'ionization_energy': '0.540447473526001', 'electron_affinity': '-0.39618149399757385', 'bde': '68.81484', 'bde_diff': '0.0'}"
+CCN[O],90.4184329339436,"{'max_spin': '0.5145485', 'spin_buried_vol': '29.655203', 'ionization_energy': '1.2094205617904663', 'electron_affinity': '-1.0281838178634644', 'bde': '71.43753', 'bde_diff': '8.352203'}"
+C#C[C](C)C#COC,131.4588705982481,"{'max_spin': '0.4608227', 'spin_buried_vol': '40.696526', 'ionization_energy': '0.513861358165741', 'electron_affinity': '-0.729997456073761', 'bde': '76.71511', 'bde_diff': '21.921127'}"
+CC#C[N]C=NO,115.40520621197565,"{'max_spin': '0.3074167', 'spin_buried_vol': '32.9385', 'ionization_energy': '1.9088935852050781', 'electron_affinity': '0.2793366312980652', 'bde': '76.98922', 'bde_diff': '11.95665'}"
+[O]NNN=NCO,105.63336753845215,"{'max_spin': '0.51227325', 'spin_buried_vol': '26.437057', 'ionization_energy': '0.4641132056713104', 'electron_affinity': '-0.45147863030433655', 'bde': '71.69399', 'bde_diff': '1.2390594'}"
+CC(N)(N)[CH]O,74.38469815254211,"{'max_spin': '0.83341825', 'spin_buried_vol': '41.05561', 'ionization_energy': '-0.4552799463272095', 'electron_affinity': '-1.7441047430038452', 'bde': '92.67322', 'bde_diff': '0.0'}"
+C[N]N(N)C#CNN(N=O)OOON,82.65331363677979,"{'max_spin': '0.5517535', 'spin_buried_vol': '35.24099', 'ionization_energy': '0.3412260115146637', 'electron_affinity': '-0.8799487948417664', 'bde': '84.75899', 'bde_diff': '-12.558212'}"
+[O]N(O)CO,152.93222576379776,"{'max_spin': '0.4955849', 'spin_buried_vol': '33.076057', 'ionization_energy': '0.8031697869300842', 'electron_affinity': '-0.43340280652046204', 'bde': '72.32735', 'bde_diff': '0.0'}"
+[O]NNC(OOO)C(=O)C(=O)OCO,157.78460228443146,"{'max_spin': '0.5417823', 'spin_buried_vol': '34.87372', 'ionization_energy': '0.9813993573188782', 'electron_affinity': '-0.38078173995018005', 'bde': '70.356476', 'bde_diff': '0.816597'}"
+CC(=C=N)[N]OC#N,127.00593514953341,"{'max_spin': '0.66558623', 'spin_buried_vol': '40.286873', 'ionization_energy': '0.735298216342926', 'electron_affinity': '-0.4300151765346527', 'bde': '85.85078', 'bde_diff': '-23.166138'}"
+[O]C(N=O)=C1C2=CC1=N2,134.82368823885918,"{'max_spin': '0.23979165', 'spin_buried_vol': '46.81327', 'ionization_energy': '2.229142904281616', 'electron_affinity': '0.7530016303062439', 'bde': '74.24851', 'bde_diff': '41.08339'}"
+C=C[C](N)C1=C(NC)N=C1O,91.9088299870491,"{'max_spin': '0.3036305', 'spin_buried_vol': '28.232477', 'ionization_energy': '-0.8047205805778503', 'electron_affinity': '-1.7240607738494873', 'bde': '70.01378', 'bde_diff': '10.722359'}"
+C=C[C](C)O,101.41669923067094,"{'max_spin': '0.42804655', 'spin_buried_vol': '28.50304', 'ionization_energy': '-0.22710615396499634', 'electron_affinity': '-1.7744663953781128', 'bde': '78.1824', 'bde_diff': '23.250877'}"
+C=C[C](O)N1ON(C2=C=C=NO2)O1,69.30578148365022,"{'max_spin': '0.54819673', 'spin_buried_vol': '31.458136', 'ionization_energy': '-0.4312056005001068', 'electron_affinity': '-1.0964173078536987', 'bde': '79.26467', 'bde_diff': '28.462006'}"
+N#COC1=C2NC(N(N)[O])=C2OC1C=N,114.58130351134707,"{'max_spin': '0.26404172', 'spin_buried_vol': '36.289978', 'ionization_energy': '0.4019692540168762', 'electron_affinity': '-0.5063296556472778', 'bde': '72.24076', 'bde_diff': '-6.7217255'}"
+C=CNN(C#N)C(=C=O)N[O],153.6564786519323,"{'max_spin': '0.3542755', 'spin_buried_vol': '36.078167', 'ionization_energy': '1.0991568565368652', 'electron_affinity': '-0.49448007345199585', 'bde': '71.44397', 'bde_diff': '8.929443'}"
+NNN=C=N[C]=O,54.45282964195524,"{'max_spin': '0.71402895', 'spin_buried_vol': '25.614895', 'ionization_energy': '-0.1801418960094452', 'electron_affinity': '-0.4809657633304596', 'bde': '95.13553', 'bde_diff': '-17.155685'}"
+NN1C2=C3C4=C3C13C#CN2N4N[N]N3,129.9996297955513,"{'max_spin': '0.35622582', 'spin_buried_vol': '47.81092', 'ionization_energy': '-0.33250662684440613', 'electron_affinity': '-0.28415346145629883', 'bde': '74.95024', 'bde_diff': '1.1135025'}"
+NC(=C1ON1N([O])CO)n1on1NO,98.32735621929169,"{'max_spin': '0.28715283', 'spin_buried_vol': '37.684998', 'ionization_energy': '-0.04124806448817253', 'electron_affinity': '-0.7212008833885193', 'bde': '73.982796', 'bde_diff': '-2.5888443'}"
+CONC1(OC)N(ON)N=C(CC=O)NN1N(N)[N]O,83.15175914764404,"{'max_spin': '0.6817136', 'spin_buried_vol': '42.23744', 'ionization_energy': '0.14545777440071106', 'electron_affinity': '-0.693263828754425', 'bde': '76.29622', 'bde_diff': '-8.500412'}"
+CNC1=C=C=C(N([O])ON)OO1,142.48254668712616,"{'max_spin': '0.35749155', 'spin_buried_vol': '35.357124', 'ionization_energy': '0.6674320697784424', 'electron_affinity': '-0.11508386582136154', 'bde': '74.06121', 'bde_diff': '9.193764'}"
+CC(ONO)=C([N]O)NCO,133.86432248353958,"{'max_spin': '0.37014756', 'spin_buried_vol': '52.3717', 'ionization_energy': '0.2994229197502136', 'electron_affinity': '-0.8892856240272522', 'bde': '72.52887', 'bde_diff': '-3.6199112'}"
+C#CCON([O])C(C)=N,128.12450362103326,"{'max_spin': '0.41563857', 'spin_buried_vol': '33.183613', 'ionization_energy': '1.3397282361984253', 'electron_affinity': '-0.33019211888313293', 'bde': '68.92266', 'bde_diff': '16.46099'}"
+C=C([N]C)N=NC1=C2C#CN3OC3=NC1=C=N2,83.73192274570465,"{'max_spin': '0.5645954', 'spin_buried_vol': '36.961693', 'ionization_energy': '1.6950621604919434', 'electron_affinity': '0.5155932307243347', 'bde': '94.666466', 'bde_diff': '-4.1742706'}"
+[CH2]OC1(C=NCO)ON=C1C(=N)N=C=C(C#N)C=C=O,80.49191297803605,"{'max_spin': '0.83741724', 'spin_buried_vol': '32.87769', 'ionization_energy': '0.5607837438583374', 'electron_affinity': '-1.0648058652877808', 'bde': '95.833786', 'bde_diff': '-17.744003'}"
+C=C=C(C#CN)[N]OO,128.96585059165955,"{'max_spin': '0.50468254', 'spin_buried_vol': '38.63334', 'ionization_energy': '1.260457158088684', 'electron_affinity': '-0.14431124925613403', 'bde': '80.788216', 'bde_diff': '0.27703857'}"
+O=C=C1ON(n2c#c[nH]2)C12[N]OC=N2,98.02888397659575,"{'max_spin': '0.47365126', 'spin_buried_vol': '37.024612', 'ionization_energy': '0.4273909032344818', 'electron_affinity': '-0.6352357864379883', 'bde': '80.464966', 'bde_diff': '15.940338'}"
+N=C1C(O)N1N([N]NO)ON=C=C1C#C1,104.46655075039183,"{'max_spin': '0.43827417', 'spin_buried_vol': '41.906296', 'ionization_energy': '0.2547333538532257', 'electron_affinity': '-0.5282430052757263', 'bde': '71.62579', 'bde_diff': '-0.09789276'}"
+OC#C[N]O,143.31289804833276,"{'max_spin': '0.52474463', 'spin_buried_vol': '25.299458', 'ionization_energy': '1.107129693031311', 'electron_affinity': '-0.4131973683834076', 'bde': '72.105225', 'bde_diff': '-6.1703186'}"
+CN([N]NO)N(N=N)C1(OO)CN=N1,106.0362776517868,"{'max_spin': '0.34661728', 'spin_buried_vol': '48.36714', 'ionization_energy': '0.06055367365479469', 'electron_affinity': '-0.8130165934562683', 'bde': '71.19744', 'bde_diff': '-1.9171143'}"
+O=NN1[N]ON=NN2C3(O)N=C4C=C1C423,119.69333618879318,"{'max_spin': '0.3024067', 'spin_buried_vol': '34.81367', 'ionization_energy': '1.6840163469314575', 'electron_affinity': '0.41850706934928894', 'bde': '70.77359', 'bde_diff': '23.77555'}"
+O=NOO[N]C1=NOON1,121.84233716556005,"{'max_spin': '0.34794056', 'spin_buried_vol': '38.61477', 'ionization_energy': '1.8256442546844482', 'electron_affinity': '0.21853399276733398', 'bde': '78.62456', 'bde_diff': '-5.1383514'}"
+N[N]C#CNN,92.90948946028948,"{'max_spin': '0.34817523', 'spin_buried_vol': '22.392721', 'ionization_energy': '-0.03693469986319542', 'electron_affinity': '-1.040906310081482', 'bde': '68.8103', 'bde_diff': '0.0'}"
+CC#CN=C1C#COC1=C(O)N(CO)N(N)[N]N,96.80583423376083,"{'max_spin': '0.32101634', 'spin_buried_vol': '37.85665', 'ionization_energy': '0.07660213857889175', 'electron_affinity': '-0.6477959752082825', 'bde': '73.943184', 'bde_diff': '-4.7113724'}"
+C#CC(=[N])N(N=N)NO,79.7338314822742,"{'max_spin': '0.7649784', 'spin_buried_vol': '34.80145', 'ionization_energy': '1.7302769422531128', 'electron_affinity': '0.24030783772468567', 'bde': '101.16089', 'bde_diff': '-27.737091'}"
+CN=C([N]NO)N(O)NN,114.46031945943834,"{'max_spin': '0.41524342', 'spin_buried_vol': '43.61077', 'ionization_energy': '0.32306376099586487', 'electron_affinity': '-0.3001856505870819', 'bde': '78.90354', 'bde_diff': '-7.0369415'}"
+NC1(O)[C]=C1,101.72160679953438,"{'max_spin': '0.43210799', 'spin_buried_vol': '32.210667', 'ionization_energy': '0.5337525010108948', 'electron_affinity': '-0.27851200103759766', 'bde': '105.47637', 'bde_diff': '-10.793922'}"
+N#CC1=C2OC2NNC(OO)=[C]1,105.77816988527775,"{'max_spin': '0.75860447', 'spin_buried_vol': '46.911076', 'ionization_energy': '0.9600343108177185', 'electron_affinity': '0.11322503536939621', 'bde': '113.33924', 'bde_diff': '-51.453106'}"
+C1=C2OOC=1C1=C2O[N]O1,124.15810502426964,"{'max_spin': '0.7495584', 'spin_buried_vol': '39.84757', 'ionization_energy': '1.6504160165786743', 'electron_affinity': '0.11330774426460266', 'bde': '63.933', 'bde_diff': '30.0'}"
+C#CN1CONC1=C1[N]N1,121.53396832942963,"{'max_spin': '0.60701495', 'spin_buried_vol': '26.884716', 'ionization_energy': '0.7017810940742493', 'electron_affinity': '-0.6426900625228882', 'bde': '71.68835', 'bde_diff': '-2.243721'}"
+CC#CC(=C=c1nnn(OC#N)c1=C(O)N(C)[NH])CO,120.73768239361901,"{'max_spin': '0.40390518', 'spin_buried_vol': '33.920464', 'ionization_energy': '0.46647343039512634', 'electron_affinity': '-0.9119676947593689', 'bde': '77.172104', 'bde_diff': '-14.896595'}"
+[CH2]C(OON=C=C1C#CON2OOC3=NC132)OOON,99.39278554916382,"{'max_spin': '0.6269772', 'spin_buried_vol': '30.741646', 'ionization_energy': '1.559539556503296', 'electron_affinity': '-0.01788599044084549', 'bde': '102.109535', 'bde_diff': '-16.722656'}"
+C=C=NN[O],136.51751911640167,"{'max_spin': '0.4364671', 'spin_buried_vol': '20.914474', 'ionization_energy': '1.2006869316101074', 'electron_affinity': '-0.2757655680179596', 'bde': '72.39214', 'bde_diff': '8.509392'}"
+CC(O)[N]OON(C#N)OC1=C=C2N=C1O2,91.1890994310379,"{'max_spin': '0.5934438', 'spin_buried_vol': '45.86129', 'ionization_energy': '1.778910756111145', 'electron_affinity': '-0.2076224982738495', 'bde': '86.4426', 'bde_diff': '8.009338'}"
+[CH2]C(=O)CC1=C2ON(N)C=CN2N(O)OC=C=NC#C1,98.9798964517457,"{'max_spin': '0.40752003', 'spin_buried_vol': '35.705296', 'ionization_energy': '0.4640722870826721', 'electron_affinity': '-0.0210663303732872', 'bde': '94.787445', 'bde_diff': '-21.234245'}"
+C=[C]C(C)(O)NN(C#N)C=O,127.13889569044113,"{'max_spin': '0.8207597', 'spin_buried_vol': '46.16436', 'ionization_energy': '1.042392373085022', 'electron_affinity': '-0.41121646761894226', 'bde': '108.688934', 'bde_diff': '-18.115234'}"
+C=C(O)C(=C)C(=C)C(=O)N=C=C=C1C#CN(OO)[N]O1,134.62582539660588,"{'max_spin': '0.3261498', 'spin_buried_vol': '37.998795', 'ionization_energy': '1.1587291955947876', 'electron_affinity': '0.19797223806381226', 'bde': '71.30079', 'bde_diff': '15.318535'}"
+CC#CC12CC([C](C)C)C1C#CN(NOC)OO2,81.58203248147453,"{'max_spin': '0.61210865', 'spin_buried_vol': '49.6799', 'ionization_energy': '0.019179631024599075', 'electron_affinity': '-1.680749773979187', 'bde': '95.53573', 'bde_diff': '-17.10669'}"
+CC#CC(N)=C=[N],107.57823004041398,"{'max_spin': '0.37182057', 'spin_buried_vol': '36.763542', 'ionization_energy': '0.43299591541290283', 'electron_affinity': '-0.8874486684799194', 'bde': '59.08926', 'bde_diff': '28.122784'}"
+C=C1[N]ON(OC#Cn2oc3nn-3o2)OC(N)=N1,114.61247724294662,"{'max_spin': '0.27795485', 'spin_buried_vol': '28.51022', 'ionization_energy': '1.7957837581634521', 'electron_affinity': '-0.0958656519651413', 'bde': '75.15608', 'bde_diff': '18.212952'}"
+C=C(CO)[N]N,110.61238616704944,"{'max_spin': '0.4604402', 'spin_buried_vol': '33.832226', 'ionization_energy': '0.29736313223838806', 'electron_affinity': '-1.1343019008636475', 'bde': '76.71942', 'bde_diff': '3.1163788'}"
+C=C(N)NNOC(N=C=N)=C(O[N]N)N(C#CN)N=O,110.17946683509011,"{'max_spin': '0.5805786', 'spin_buried_vol': '41.645275', 'ionization_energy': '0.1690649688243866', 'electron_affinity': '-0.9277581572532654', 'bde': '76.74954', 'bde_diff': '-3.335144'}"
+CC(=C=O)N[O],135.05099702732903,"{'max_spin': '0.3695704', 'spin_buried_vol': '24.743248', 'ionization_energy': '0.989886999130249', 'electron_affinity': '-0.5813281536102295', 'bde': '69.39867', 'bde_diff': '4.200424'}"
+C#C[C](C#N)C=NO,97.96372395753859,"{'max_spin': '0.30198467', 'spin_buried_vol': '30.516054', 'ionization_energy': '2.1555309295654297', 'electron_affinity': '0.4093020260334015', 'bde': '70.9112', 'bde_diff': '12.965752'}"
+C=C[CH]C#CNN,92.94231766462326,"{'max_spin': '0.33279267', 'spin_buried_vol': '34.58195', 'ionization_energy': '-0.1143258586525917', 'electron_affinity': '-0.993539035320282', 'bde': '74.47374', 'bde_diff': '-2.5262222'}"
+C[N]C=C1C2C3=CC12O3,144.73667328698298,"{'max_spin': '0.2764066', 'spin_buried_vol': '43.297565', 'ionization_energy': '1.022252082824707', 'electron_affinity': '-0.5455359816551208', 'bde': '81.296455', 'bde_diff': '8.991547'}"
+C=C1N(N)N=C=C(OC#CO[NH])C2=NC1(O)OC21C#C1,118.44379786934171,"{'max_spin': '0.26571956', 'spin_buried_vol': '21.370478', 'ionization_energy': '1.2199798822402954', 'electron_affinity': '-0.2581506669521332', 'bde': '89.91198', 'bde_diff': '-7.0409775'}"
+CN(C)C#CN([O])O,117.93251774992261,"{'max_spin': '0.4016985', 'spin_buried_vol': '30.203074', 'ionization_energy': '0.45626744627952576', 'electron_affinity': '-0.35066333413124084', 'bde': '71.85648', 'bde_diff': '0.0'}"
+[O]NNON(O)N1C(=C=O)C1=C1OO1,125.40054553747177,"{'max_spin': '0.46184987', 'spin_buried_vol': '30.626158', 'ionization_energy': '0.7812311053276062', 'electron_affinity': '0.149909108877182', 'bde': '69.59031', 'bde_diff': '2.7233353'}"
+[O]N(O)N=C(C(=C=O)ONO)C1=NC#C1,139.82899808883667,"{'max_spin': '0.29392552', 'spin_buried_vol': '29.525274', 'ionization_energy': '0.8065723180770874', 'electron_affinity': '-0.05731256678700447', 'bde': '70.83523', 'bde_diff': '0.0'}"
+[CH2]COOC(=C=CO)OC1=C=C(OC#N)C2=C1C2(O)O,131.0025976896286,"{'max_spin': '0.4068609', 'spin_buried_vol': '26.345642', 'ionization_energy': '1.0511246919631958', 'electron_affinity': '-0.2973373234272003', 'bde': '101.52208', 'bde_diff': '-19.170982'}"
+C=C(O)C(=O)N[O],61.41590774059297,"{'max_spin': '0.5247155', 'spin_buried_vol': '26.11682', 'ionization_energy': '2.2964766025543213', 'electron_affinity': '0.33995646238327026', 'bde': '80.25737', 'bde_diff': '5.6198425'}"
+C=C=NN=NN(C1=C(ON)O1)N([O])N(C)N,114.45054996013641,"{'max_spin': '0.5412851', 'spin_buried_vol': '41.514805', 'ionization_energy': '0.27414074540138245', 'electron_affinity': '-0.3601137697696686', 'bde': '75.699104', 'bde_diff': '3.2165298'}"
+C=NOOC(N=C)(N(C)[CH]N)N1OON1OCNC=O,69.63904929161072,"{'max_spin': '0.5992328', 'spin_buried_vol': '49.60069', 'ionization_energy': '-1.5967148542404175', 'electron_affinity': '-1.8202177286148071', 'bde': '89.79359', 'bde_diff': '0.0'}"
+C#CNN([NH])N1N=C(OO)C(O)=C(O)C2(OO1)OC2=O,143.26829111576083,"{'max_spin': '0.3136031', 'spin_buried_vol': '31.730963', 'ionization_energy': '1.0525844097137451', 'electron_affinity': '-0.10409281402826309', 'bde': '82.742004', 'bde_diff': '-7.1419525'}"
+CC1=CN=NNC(C(=O)C#N)=C2C1=CC2(C#C[NH])N=N,117.090439753873,"{'max_spin': '0.29959968', 'spin_buried_vol': '48.352585', 'ionization_energy': '1.3121575117111206', 'electron_affinity': '0.21765008568763733', 'bde': '85.75981', 'bde_diff': '-21.551392'}"
+O=c1c2nn1c1c3c([N]O)n(c1c1oc2=1)OO3,168.13108054016317,"{'max_spin': '0.22081855', 'spin_buried_vol': '41.976856', 'ionization_energy': '1.0234168767929077', 'electron_affinity': '0.026262126863002777', 'bde': '71.5188', 'bde_diff': '-2.1405716'}"
+CC12C(OO)C1N(N(N)C#CC#N)C(=O)N2N[N]O,121.0502928325108,"{'max_spin': '0.70334494', 'spin_buried_vol': '36.72682', 'ionization_energy': '0.5652467012405396', 'electron_affinity': '-0.7060138583183289', 'bde': '72.16467', 'bde_diff': '-3.0620575'}"
+[O]n1c#co1,135.380768929209,"{'max_spin': '0.38012064', 'spin_buried_vol': '36.37053', 'ionization_energy': '1.1463985443115234', 'electron_affinity': '0.031848132610321045', 'bde': '97.0772', 'bde_diff': '30.0'}"
+[N]1ONNN=NC23N=C1C2=NO3,98.4480203475271,"{'max_spin': '0.47520533', 'spin_buried_vol': '39.784298', 'ionization_energy': '2.2176339626312256', 'electron_affinity': '0.557812511920929', 'bde': '79.16823', 'bde_diff': '-7.2089996'}"
+CN(C#CN)N([O])ON,111.85532099008563,"{'max_spin': '0.47717974', 'spin_buried_vol': '36.730534', 'ionization_energy': '0.3698710799217224', 'electron_affinity': '-0.1846676766872406', 'bde': '76.93766', 'bde_diff': '1.7954636'}"
+NNc1oc#cc1[O],121.49699175357819,"{'max_spin': '0.4807104', 'spin_buried_vol': '36.119522', 'ionization_energy': '0.47419774532318115', 'electron_affinity': '-0.38634318113327026', 'bde': '70.82276', 'bde_diff': '-7.2086105'}"
+C[N]C#COC,140.75759244816646,"{'max_spin': '0.4917469', 'spin_buried_vol': '29.055586', 'ionization_energy': '1.039477825164795', 'electron_affinity': '-0.4279157221317291', 'bde': '79.04906', 'bde_diff': '13.982368'}"
+CON=C1N=C(OC(N)(C=O)OOC#N)C12C#CC2=[N],138.67442613840103,"{'max_spin': '0.42926905', 'spin_buried_vol': '35.13788', 'ionization_energy': '0.9321885108947754', 'electron_affinity': '-0.23664945363998413', 'bde': '91.73961', 'bde_diff': '-1.8765488'}"
+CC([NH])(N)N(N)N1OC2=NOC(=C3N=NOO3)C23ON13,83.44055222613471,"{'max_spin': '0.7003948', 'spin_buried_vol': '41.539955', 'ionization_energy': '1.774957299232483', 'electron_affinity': '0.29874351620674133', 'bde': '100.82359', 'bde_diff': '-17.855194'}"
+C=C(CN)[N]O,85.77423048019409,"{'max_spin': '0.4592688', 'spin_buried_vol': '33.73767', 'ionization_energy': '1.3401093482971191', 'electron_affinity': '-0.7667896747589111', 'bde': '75.579254', 'bde_diff': '-5.982918'}"
+N#CC1(O[O])C#CC1=C1NO1,87.87153416872025,"{'max_spin': '0.30815968', 'spin_buried_vol': '28.279518', 'ionization_energy': '1.5746114253997803', 'electron_affinity': '0.449836403131485', 'bde': '85.61133', 'bde_diff': '-15.113892'}"
+[CH]=C(N)OOC1(ON2OC(=C=O)N2ON=O)ON=C1N,106.28106696265084,"{'max_spin': '0.7523513', 'spin_buried_vol': '35.047207', 'ionization_energy': '1.234053373336792', 'electron_affinity': '-0.1792798638343811', 'bde': '114.54326', 'bde_diff': '-27.69178'}"
+N[N]C(=C=C=CO)n1c#co1,102.3100157039506,"{'max_spin': '0.2062031', 'spin_buried_vol': '31.903168', 'ionization_energy': '0.27587005496025085', 'electron_affinity': '-0.6608219742774963', 'bde': '73.77554', 'bde_diff': '-3.2054214'}"
+N=C(O)N[O],98.35773777961731,"{'max_spin': '0.50042284', 'spin_buried_vol': '23.37888', 'ionization_energy': '2.0461208820343018', 'electron_affinity': '-0.23523128032684326', 'bde': '72.78817', 'bde_diff': '10.683159'}"
+[O]N1C=NN2N=NOC2=N1,109.28411185741425,"{'max_spin': '0.35125357', 'spin_buried_vol': '26.84679', 'ionization_energy': '1.8727850914001465', 'electron_affinity': '0.4244629144668579', 'bde': '69.32562', 'bde_diff': '29.833725'}"
+N#CC1(C([O])(NO)N(N)OO)N2C34NC35C3=NC1(O4)C325,111.964016020298,"{'max_spin': '0.44126198', 'spin_buried_vol': '59.027115', 'ionization_energy': '2.3373680114746094', 'electron_affinity': '1.1234303712844849', 'bde': '110.34249', 'bde_diff': '-39.200455'}"
+ON[N]N=C1C=NN1,110.5362423658371,"{'max_spin': '0.49622446', 'spin_buried_vol': '35.347466', 'ionization_energy': '0.21880094707012177', 'electron_affinity': '-0.9453789591789246', 'bde': '74.61344', 'bde_diff': '-2.9011917'}"
+CC(=O)C(N)=C[O],158.9681615659169,"{'max_spin': '0.3715656', 'spin_buried_vol': '32.945374', 'ionization_energy': '0.8357517719268799', 'electron_affinity': '-0.23052486777305603', 'bde': '68.72512', 'bde_diff': '16.311935'}"
+N#CC12N=NON[N]OC1=C=C(N=O)O2,118.60490179913384,"{'max_spin': '0.779978', 'spin_buried_vol': '44.4327', 'ionization_energy': '1.5445737838745117', 'electron_affinity': '0.19373640418052673', 'bde': '74.94508', 'bde_diff': '-2.8306122'}"
+C=C(N)C(C)(C)N(O)N[O],153.339601789202,"{'max_spin': '0.48261547', 'spin_buried_vol': '43.187057', 'ionization_energy': '0.6016554832458496', 'electron_affinity': '-0.4362910985946655', 'bde': '70.9013', 'bde_diff': '1.1029129'}"
+NN1C#CC1=C=C[O],97.31119793653491,"{'max_spin': '0.37170687', 'spin_buried_vol': '36.219437', 'ionization_energy': '0.11152870208024979', 'electron_affinity': '-0.28098323941230774', 'bde': '82.086105', 'bde_diff': '0.09435272'}"
+NC#CN1OC#CO[N]N1O,146.43035455686706,"{'max_spin': '0.22688435', 'spin_buried_vol': '35.268642', 'ionization_energy': '0.5933886766433716', 'electron_affinity': '-0.25406673550605774', 'bde': '74.17535', 'bde_diff': '6.5828476'}"
+CC#C[N]O,77.12434831687382,"{'max_spin': '0.50616026', 'spin_buried_vol': '25.219099', 'ionization_energy': '1.499517560005188', 'electron_affinity': '-0.5960095524787903', 'bde': '71.634155', 'bde_diff': '-0.64367676'}"
+C[N]NC#N,57.00258605820793,"{'max_spin': '0.735268', 'spin_buried_vol': '30.356127', 'ionization_energy': '1.193173885345459', 'electron_affinity': '-1.0237195491790771', 'bde': '83.285736', 'bde_diff': '-10.435471'}"
+[O]NC#CNO,138.75202022280013,"{'max_spin': '0.40984154', 'spin_buried_vol': '25.344189', 'ionization_energy': '1.2336008548736572', 'electron_affinity': '-0.2344660758972168', 'bde': '71.08019', 'bde_diff': '-0.57476044'}"
+CCN=N[N]C(=O)N(N)O,86.5752147436142,"{'max_spin': '0.5373195', 'spin_buried_vol': '38.44119', 'ionization_energy': '0.7608330249786377', 'electron_affinity': '0.5527136921882629', 'bde': '97.237', 'bde_diff': '-22.748512'}"
+C=NC1(O)N=C2C3(N[O])C#CN1N(C=O)C2(CO)C3=O,140.10358298037733,"{'max_spin': '0.3659351', 'spin_buried_vol': '39.219357', 'ionization_energy': '1.6446000337600708', 'electron_affinity': '0.006955854594707489', 'bde': '72.653175', 'bde_diff': '11.306465'}"
+CN1CO[N]ON1,101.35100053037917,"{'max_spin': '0.6860242', 'spin_buried_vol': '31.7478', 'ionization_energy': '0.9649055004119873', 'electron_affinity': '-0.786694347858429', 'bde': '77.48454', 'bde_diff': '-2.246727'}"
+C=C[CH]C,73.60826662608555,"{'max_spin': '0.40938047', 'spin_buried_vol': '33.451614', 'ionization_energy': '0.48250630497932434', 'electron_affinity': '-1.464680790901184', 'bde': '83.67968', 'bde_diff': '0.0'}"
+C#C[N]OC,109.43070220947266,"{'max_spin': '0.4652214', 'spin_buried_vol': '32.691772', 'ionization_energy': '1.783889889717102', 'electron_affinity': '-0.3435610830783844', 'bde': '75.98796', 'bde_diff': '22.219032'}"
+C=C(C)OC#C[N]N,114.41254951272691,"{'max_spin': '0.35495582', 'spin_buried_vol': '26.572', 'ionization_energy': '0.4354911744594574', 'electron_affinity': '-0.8151381015777588', 'bde': '72.89993', 'bde_diff': '9.067284'}"
+NNC(O)(C=O)N[O],96.36797894750323,"{'max_spin': '0.48408633', 'spin_buried_vol': '33.5047', 'ionization_energy': '1.371343731880188', 'electron_affinity': '-0.5040357708930969', 'bde': '74.00996', 'bde_diff': '6.776329'}"
+C=C=C=C1OC23CN4C#CC12C(O)=C3C1=C=C([N]1)N4C,119.83494009290422,"{'max_spin': '0.93537253', 'spin_buried_vol': '37.46458', 'ionization_energy': '0.6864290237426758', 'electron_affinity': '-0.23553484678268433', 'bde': '70.20372', 'bde_diff': '8.278297'}"
+CN(N)C#C[O],140.012009203434,"{'max_spin': '0.4651284', 'spin_buried_vol': '38.26843', 'ionization_energy': '0.6624045968055725', 'electron_affinity': '-0.0902860090136528', 'bde': '63.388374', 'bde_diff': '17.753906'}"
+NC(N)=C[O],93.8766736984253,"{'max_spin': '0.31300592', 'spin_buried_vol': '34.52697', 'ionization_energy': '-0.40848422050476074', 'electron_affinity': '-1.0118095874786377', 'bde': '63.56112', 'bde_diff': '16.700233'}"
+COOC#CN[O],105.14588505029678,"{'max_spin': '0.40503976', 'spin_buried_vol': '25.397873', 'ionization_energy': '1.6177030801773071', 'electron_affinity': '-0.21751061081886292', 'bde': '72.206055', 'bde_diff': '2.48497'}"
+NN1[N]N2N=C2OC2=NC(=NO1)OO2,149.50613784577166,"{'max_spin': '0.31801912', 'spin_buried_vol': '28.453098', 'ionization_energy': '0.9662719368934631', 'electron_affinity': '-0.028632022440433502', 'bde': '75.34681', 'bde_diff': '9.94445'}"
+NC1=CC([O])=C1,123.95023224183491,"{'max_spin': '0.5133107', 'spin_buried_vol': '35.896564', 'ionization_energy': '0.7712146043777466', 'electron_affinity': '-0.488620787858963', 'bde': '56.04633', 'bde_diff': '12.363461'}"
+NN([O])C#CO,159.61812829971313,"{'max_spin': '0.43199706', 'spin_buried_vol': '31.217981', 'ionization_energy': '0.8843677639961243', 'electron_affinity': '-0.2837101221084595', 'bde': '75.28488', 'bde_diff': '-9.844482'}"
+[O]NNC#CO,142.53599581548144,"{'max_spin': '0.49850947', 'spin_buried_vol': '27.53286', 'ionization_energy': '0.7168293595314026', 'electron_affinity': '-0.4773329794406891', 'bde': '72.2938', 'bde_diff': '-7.2792816'}"
+[CH2]N=C(N)C(NN)C1=CC1=C(C#N)ONOC,54.20799171924591,"{'max_spin': '0.5018539', 'spin_buried_vol': '29.300686', 'ionization_energy': '-0.3537665009498596', 'electron_affinity': '-1.052772879600525', 'bde': '87.53218', 'bde_diff': '-18.381065'}"
+C#CN1OC(=C=C=C)N(C#C[CH]O)N(N)O1,67.63928043842317,"{'max_spin': '0.38598865', 'spin_buried_vol': '27.068108', 'ionization_energy': '0.17872768640518188', 'electron_affinity': '-0.6235233545303345', 'bde': '80.70117', 'bde_diff': '0.0'}"
+CCN([O])O,134.1827199459076,"{'max_spin': '0.51113045', 'spin_buried_vol': '34.739243', 'ionization_energy': '0.6675653457641602', 'electron_affinity': '-0.6512863636016846', 'bde': '70.75577', 'bde_diff': '0.0'}"
+C=CN([O])C(=C(C#CN)OON)N(NN)C(=N)O,113.81308536018645,"{'max_spin': '0.4595305', 'spin_buried_vol': '42.995373', 'ionization_energy': '0.3356885313987732', 'electron_affinity': '-0.44125378131866455', 'bde': '72.71175', 'bde_diff': '1.3574066'}"
+[NH]C#CC12C#CC(N)=C1O2,154.34661275148392,"{'max_spin': '0.29994282', 'spin_buried_vol': '44.343754', 'ionization_energy': '0.8968030214309692', 'electron_affinity': '-0.22328725457191467', 'bde': '86.1084', 'bde_diff': '-5.621834'}"
+NC(=[C]O)NC(N)=CO,60.572076201438904,"{'max_spin': '0.51687604', 'spin_buried_vol': '36.41588', 'ionization_energy': '-0.12938028573989868', 'electron_affinity': '-0.6255165934562683', 'bde': '108.511345', 'bde_diff': '-43.815758'}"
+C=C1N=NC12[CH]C2,123.42776679141181,"{'max_spin': '0.69924206', 'spin_buried_vol': '33.529564', 'ionization_energy': '1.0261316299438477', 'electron_affinity': '-0.38463714718818665', 'bde': '107.6985', 'bde_diff': '0.0'}"
+NN1N=N[CH]OC1=C=O,135.64596631697245,"{'max_spin': '0.42628345', 'spin_buried_vol': '36.78854', 'ionization_energy': '0.5719581842422485', 'electron_affinity': '-1.011731743812561', 'bde': '71.6645', 'bde_diff': '0.0'}"
+N[C]1C2=C=C1N(N(C#Cn1o[nH][nH]o1)OOO)C2=O,68.78919461795262,"{'max_spin': '0.9842131', 'spin_buried_vol': '39.911964', 'ionization_energy': '0.19314348697662354', 'electron_affinity': '-0.5878463983535767', 'bde': '72.79412', 'bde_diff': '0.2022171'}"
+CNC1=C(N=O)C2(OO)N=C(O2)N1OC(N)=N[O],122.3261184585946,"{'max_spin': '0.27688706', 'spin_buried_vol': '25.669577', 'ionization_energy': '0.9732346534729004', 'electron_affinity': '0.01204981654882431', 'bde': '82.75742', 'bde_diff': '2.6808243'}"
+[O]N(O)C#CNO,136.81210550452982,"{'max_spin': '0.4129184', 'spin_buried_vol': '29.856277', 'ionization_energy': '0.8171128034591675', 'electron_affinity': '-0.0905035063624382', 'bde': '71.99642', 'bde_diff': '-0.91728973'}"
+CNNC#C[N]O,88.28612170900617,"{'max_spin': '0.5112033', 'spin_buried_vol': '25.195005', 'ionization_energy': '0.31739479303359985', 'electron_affinity': '-0.6933504939079285', 'bde': '69.17818', 'bde_diff': '0.8903961'}"
+N#CC(ON1C(O)On2oon1o2)=C(N)C(=O)[N]O,87.85036730766296,"{'max_spin': '0.44440615', 'spin_buried_vol': '35.070675', 'ionization_energy': '1.6256909370422363', 'electron_affinity': '0.4982834756374359', 'bde': '85.523346', 'bde_diff': '-5.141037'}"
+CNN=C(C(N)=C=C(N)[O])C(ONN)=C(O)n1cno1,87.19279021024704,"{'max_spin': '0.36091295', 'spin_buried_vol': '30.238438', 'ionization_energy': '0.09603849798440933', 'electron_affinity': '-0.6248411536216736', 'bde': '70.52787', 'bde_diff': '2.8198624'}"
+CCC(=C1OC(=NN=O)CN(N([O])C#N)O1)N(O)C#N,104.75457907574517,"{'max_spin': '0.42142072', 'spin_buried_vol': '31.557148', 'ionization_energy': '1.1396106481552124', 'electron_affinity': '0.18125492334365845', 'bde': '82.599556', 'bde_diff': '-6.5769577'}"
+OC1=N[N]1,105.92038013253892,"{'max_spin': '0.5455112', 'spin_buried_vol': '24.529268', 'ionization_energy': '1.5287996530532837', 'electron_affinity': '-0.20697808265686035', 'bde': '71.606125', 'bde_diff': '6.392891'}"
+C[N]C#CCO,80.06116032600404,"{'max_spin': '0.5171722', 'spin_buried_vol': '29.351797', 'ionization_energy': '1.8525222539901733', 'electron_affinity': '-0.21398818492889404', 'bde': '82.91521', 'bde_diff': '-3.1646194'}"
+[O]NC#CNOCO,130.61434003284998,"{'max_spin': '0.41718853', 'spin_buried_vol': '25.419868', 'ionization_energy': '1.3068302869796753', 'electron_affinity': '-0.2602027952671051', 'bde': '71.08019', 'bde_diff': '-1.098587'}"
+[O]C1=C=C(C2=NC#C2)C(=O)O1,99.08368158340454,"{'max_spin': '0.8441551', 'spin_buried_vol': '41.291435', 'ionization_energy': '1.4954559803009033', 'electron_affinity': '0.37409815192222595', 'bde': '68.26836', 'bde_diff': '30.0'}"
+N[N]C1CC=C=C1N,108.87546360492709,"{'max_spin': '0.5293469', 'spin_buried_vol': '41.349487', 'ionization_energy': '-0.17620684206485748', 'electron_affinity': '-1.754934310913086', 'bde': '78.26845', 'bde_diff': '-3.0149078'}"
+C[C](C)C#N,60.362322211265564,"{'max_spin': '0.5617364', 'spin_buried_vol': '38.449142', 'ionization_energy': '1.3562783002853394', 'electron_affinity': '-0.9183916449546814', 'bde': '87.786156', 'bde_diff': '14.060959'}"
+N=NN([O])C#CO,100.54124464307515,"{'max_spin': '0.4896361', 'spin_buried_vol': '30.495037', 'ionization_energy': '1.569887638092041', 'electron_affinity': '0.31318625807762146', 'bde': '78.2253', 'bde_diff': '-12.459091'}"
+CC#C[N]NN,113.81504524605614,"{'max_spin': '0.37245923', 'spin_buried_vol': '33.400322', 'ionization_energy': '0.2310183346271515', 'electron_affinity': '-0.8766667246818542', 'bde': '68.825', 'bde_diff': '3.4888'}"
+N=C=C[N]N,107.60359240003994,"{'max_spin': '0.37592152', 'spin_buried_vol': '28.877312', 'ionization_energy': '-0.1817082017660141', 'electron_affinity': '-1.2752501964569092', 'bde': '74.24707', 'bde_diff': '-11.327019'}"
+C[N]NNC#CN,97.4844034910202,"{'max_spin': '0.7099796', 'spin_buried_vol': '32.983383', 'ionization_energy': '-0.07028653472661972', 'electron_affinity': '-1.5142409801483154', 'bde': '74.597534', 'bde_diff': '-9.630051'}"
+[CH2]C1=C(NNN)NC1,54.79440075159073,"{'max_spin': '0.48907754', 'spin_buried_vol': '29.248278', 'ionization_energy': '-0.8935689926147461', 'electron_affinity': '-1.372904658317566', 'bde': '84.04298', 'bde_diff': '-12.037926'}"
+CC#CN([O])C(C)(O)O,143.26264932325907,"{'max_spin': '0.39479908', 'spin_buried_vol': '33.184315', 'ionization_energy': '1.2716959714889526', 'electron_affinity': '-0.1283857524394989', 'bde': '71.29237', 'bde_diff': '17.89048'}"
+CCC(N)=NOC(N=N)=C1C(=NN)C2C1C2([NH])OOO,117.08711159442151,"{'max_spin': '0.40406573', 'spin_buried_vol': '35.303253', 'ionization_energy': '0.8004545569419861', 'electron_affinity': '-0.10142546147108078', 'bde': '97.07073', 'bde_diff': '-28.070145'}"
+CNC1[N]C2=C(C(=O)C#N)C(=NO)C3=NC32N=C1NO,75.56865093111992,"{'max_spin': '0.21658398', 'spin_buried_vol': '36.39785', 'ionization_energy': '1.6408822536468506', 'electron_affinity': '0.8994794487953186', 'bde': '100.89806', 'bde_diff': '-30.00811'}"
+C#CN(NN)C(NC)=C(O)C1=N[N]1,131.36916832412993,"{'max_spin': '0.44708565', 'spin_buried_vol': '27.451727', 'ionization_energy': '0.6732131242752075', 'electron_affinity': '-0.22198963165283203', 'bde': '72.84158', 'bde_diff': '-3.4057312'}"
+C#C[N]N(N)NN(C#N)CC,148.21012383699417,"{'max_spin': '0.42988428', 'spin_buried_vol': '44.704338', 'ionization_energy': '0.6588282585144043', 'electron_affinity': '-0.050578854978084564', 'bde': '74.14357', 'bde_diff': '1.5848694'}"
+NC#CN(N)N[O],138.82218153136117,"{'max_spin': '0.47569612', 'spin_buried_vol': '25.552652', 'ionization_energy': '0.7162067294120789', 'electron_affinity': '-0.2796337306499481', 'bde': '73.58339', 'bde_diff': '6.559616'}"
+NOC(N)=C[O],95.77203351259232,"{'max_spin': '0.35506806', 'spin_buried_vol': '38.525436', 'ionization_energy': '0.036217961460351944', 'electron_affinity': '-0.7793974280357361', 'bde': '63.741367', 'bde_diff': '8.3017845'}"
+CN[CH]N(O)OC(=O)NC(OC#N)=C(NOC)C(=O)O,57.10663568973541,"{'max_spin': '0.6774804', 'spin_buried_vol': '40.980656', 'ionization_energy': '-0.9432725310325623', 'electron_affinity': '-0.8210808634757996', 'bde': '90.22871', 'bde_diff': '-16.620956'}"
+N[N]C1=NC1=C1OCOC12C#CO2,139.2083044052124,"{'max_spin': '0.38851213', 'spin_buried_vol': '33.63391', 'ionization_energy': '0.6718764305114746', 'electron_affinity': '-0.19897934794425964', 'bde': '74.626755', 'bde_diff': '8.5807495'}"
+[N]=C=C1C2=COC(N(C#N)OC3=CO3)=C1O2,172.37786692380905,"{'max_spin': '0.23000208', 'spin_buried_vol': '37.503235', 'ionization_energy': '0.8380852341651917', 'electron_affinity': '-0.3251883089542389', 'bde': '62.366596', 'bde_diff': '19.997173'}"
+C[C]1C#CC=N1,151.65223348140717,"{'max_spin': '0.3480049', 'spin_buried_vol': '33.28488', 'ionization_energy': '1.1276880502700806', 'electron_affinity': '-0.4177301824092865', 'bde': '78.21193', 'bde_diff': '22.702667'}"
+C=C(CC#N)N[N]N,110.43693423271179,"{'max_spin': '0.5273205', 'spin_buried_vol': '36.80296', 'ionization_energy': '-0.2728542983531952', 'electron_affinity': '-1.6402992010116577', 'bde': '73.5887', 'bde_diff': '4.693939'}"
+C=C[N]C(N=CON)(ON)OO,73.41090786457062,"{'max_spin': '0.5422835', 'spin_buried_vol': '25.525082', 'ionization_energy': '1.9148783683776855', 'electron_affinity': '-0.18030545115470886', 'bde': '88.882065', 'bde_diff': '-5.21315'}"
+NN(N)C#CN(NNC1([N]O)C=N1)n1[nH][nH]1,88.86882039265974,"{'max_spin': '0.34894016', 'spin_buried_vol': '40.863182', 'ionization_energy': '0.11621633917093277', 'electron_affinity': '-0.8204780220985413', 'bde': '80.73723', 'bde_diff': '-9.592987'}"
+CONN1C(=C=NONNN)C#COC(=NO)C=C1[O],114.29146274498532,"{'max_spin': '0.21274227', 'spin_buried_vol': '44.07537', 'ionization_energy': '1.1944737434387207', 'electron_affinity': '0.33280810713768005', 'bde': '78.59704', 'bde_diff': '-10.783287'}"
+C[N]C#CNONN,123.25277090072633,"{'max_spin': '0.5021285', 'spin_buried_vol': '29.068594', 'ionization_energy': '0.5689180493354797', 'electron_affinity': '-0.4533628225326538', 'bde': '78.794014', 'bde_diff': '-5.4564896'}"
+N=NN(ONN)C1=C(C#CON[O])N(N)C2(N)OC2=N1,107.63788135562625,"{'max_spin': '0.31178588', 'spin_buried_vol': '26.156527', 'ionization_energy': '0.26230135560035706', 'electron_affinity': '-0.41067394614219666', 'bde': '74.41417', 'bde_diff': '-0.13725281'}"
+OC#CN(O)O[CH]O,41.41193425655365,"{'max_spin': '0.8205703', 'spin_buried_vol': '32.44045', 'ionization_energy': '-0.6019371747970581', 'electron_affinity': '-1.1099213361740112', 'bde': '94.47697', 'bde_diff': '-29.185814'}"
+C=C(C#CN[O])CO,109.32574051618576,"{'max_spin': '0.32304135', 'spin_buried_vol': '25.477808', 'ionization_energy': '1.6700063943862915', 'electron_affinity': '-0.22961044311523438', 'bde': '71.978455', 'bde_diff': '-0.41240692'}"
+CNC(N)=N[N]N,93.19835744585309,"{'max_spin': '0.6279249', 'spin_buried_vol': '32.389038', 'ionization_energy': '-0.9516327381134033', 'electron_affinity': '-1.995551347732544', 'bde': '72.643364', 'bde_diff': '6.6250916'}"
+C#COC(=C=O)C(=C=O)C1(C(=O)O)[CH]ON=CNOO1,90.62161576747894,"{'max_spin': '0.6904362', 'spin_buried_vol': '50.143425', 'ionization_energy': '0.2745468020439148', 'electron_affinity': '-0.9772232174873352', 'bde': '96.94465', 'bde_diff': '-21.658134'}"
+N#CN(C#CN)NC(N)=N[O],127.60581177473068,"{'max_spin': '0.49605754', 'spin_buried_vol': '23.989784', 'ionization_energy': '1.128963828086853', 'electron_affinity': '-0.32877588272094727', 'bde': '81.1179', 'bde_diff': '4.758293'}"
+[N]=NC(NN)=C(N=C=CO)C1C2=C1CC2,100.10850125551224,"{'max_spin': '0.46036065', 'spin_buried_vol': '28.264965', 'ionization_energy': '-0.4396902024745941', 'electron_affinity': '-1.508398175239563', 'bde': '69.30368', 'bde_diff': '2.8946762'}"
+CCC#C[N]C#CN=N,121.95313602685928,"{'max_spin': '0.28668976', 'spin_buried_vol': '30.92225', 'ionization_energy': '1.6456973552703857', 'electron_affinity': '0.26658985018730164', 'bde': '71.19758', 'bde_diff': '-5.934578'}"
+N#CC12[CH]C1=NC2O,103.6624684206077,"{'max_spin': '0.5405452', 'spin_buried_vol': '35.638992', 'ionization_energy': '1.7064505815505981', 'electron_affinity': '0.07692413032054901', 'bde': '103.0122', 'bde_diff': '-10.557266'}"
+N=NN(N[O])NN1C(=C=O)C1N,130.08231782913208,"{'max_spin': '0.4778478', 'spin_buried_vol': '28.974709', 'ionization_energy': '0.7538609504699707', 'electron_affinity': '-0.03249417990446091', 'bde': '72.04566', 'bde_diff': '-0.09024811'}"
+ON=C=C1C#C[N]1,116.9647353036063,"{'max_spin': '0.4703014', 'spin_buried_vol': '33.378887', 'ionization_energy': '0.8050536513328552', 'electron_affinity': '-0.14455491304397583', 'bde': '85.685486', 'bde_diff': '-4.7193375'}"
+N=C1C=NCC2=CC3([CH]C(=C(N)N)OC=C=C23)N1,101.32765853405,"{'max_spin': '0.30987746', 'spin_buried_vol': '52.83686', 'ionization_energy': '-0.5410472750663757', 'electron_affinity': '-1.1739991903305054', 'bde': '79.60409', 'bde_diff': '-11.277412'}"
+CN(C(O)=C(N)[O])N(O)NO,76.00001609325408,"{'max_spin': '0.6369315', 'spin_buried_vol': '52.49643', 'ionization_energy': '-0.1570906639099121', 'electron_affinity': '-0.8020732998847961', 'bde': '58.093376', 'bde_diff': '0.89081573'}"
+NNNON1[N]C(=CO)C1=O,162.3630833029747,"{'max_spin': '0.3991671', 'spin_buried_vol': '32.321438', 'ionization_energy': '0.9908706545829773', 'electron_affinity': '-0.3751782774925232', 'bde': '68.028404', 'bde_diff': '0.007194519'}"
+CCC(C)(CO)C(=[N])N,74.5496826171875,"{'max_spin': '0.7726803', 'spin_buried_vol': '38.183697', 'ionization_energy': '0.904503583908081', 'electron_affinity': '-0.954195499420166', 'bde': '93.77218', 'bde_diff': '-1.1864166'}"
+CN([O])N1C=C1,113.86155235767365,"{'max_spin': '0.5065784', 'spin_buried_vol': '39.19047', 'ionization_energy': '0.2005484700202942', 'electron_affinity': '-0.9602032899856567', 'bde': '71.58687', 'bde_diff': '24.402275'}"
+NN=C1[N]N1,131.71087494918277,"{'max_spin': '0.5974267', 'spin_buried_vol': '25.009604', 'ionization_energy': '0.6675704717636108', 'electron_affinity': '-0.5086556673049927', 'bde': '71.37828', 'bde_diff': '0.0'}"
+N#CC(=C=[C]N=O)C(N)(O)ONN,91.72993047748295,"{'max_spin': '0.31419903', 'spin_buried_vol': '25.056532', 'ionization_energy': '1.4650553464889526', 'electron_affinity': '0.40393170714378357', 'bde': '79.7775', 'bde_diff': '-4.153137'}"
+N#C[N]N1OC(=C2C#COC(O)O2)OOCC1=O,94.09765607118607,"{'max_spin': '0.22755781', 'spin_buried_vol': '37.208305', 'ionization_energy': '1.8346294164657593', 'electron_affinity': '0.7808018326759338', 'bde': '83.57808', 'bde_diff': '8.562012'}"
+CC#CN(N)[O],162.77393406629562,"{'max_spin': '0.3696336', 'spin_buried_vol': '31.255613', 'ionization_energy': '0.9066717028617859', 'electron_affinity': '-0.3408874571323395', 'bde': '75.24427', 'bde_diff': '8.07486'}"
+[CH2]C1=C=C2N=C3NN(O)C123,120.97845184803009,"{'max_spin': '0.90320104', 'spin_buried_vol': '41.138504', 'ionization_energy': '0.9444022178649902', 'electron_affinity': '-0.17891761660575867', 'bde': '83.54641', 'bde_diff': '-10.637421'}"
+CON=C=C1C(=N)N1[N]N,95.60689902305604,"{'max_spin': '0.5765907', 'spin_buried_vol': '33.391796', 'ionization_energy': '0.4223511517047882', 'electron_affinity': '-0.5095674991607666', 'bde': '77.95102', 'bde_diff': '1.5452728'}"
+C=C[CH]OOc1nc2n3c#cn(c13)O2,93.31359732151033,"{'max_spin': '0.26880378', 'spin_buried_vol': '25.591553', 'ionization_energy': '0.27027425169944763', 'electron_affinity': '-1.02173912525177', 'bde': '81.69007', 'bde_diff': '0.0'}"
+N#CC12OOC13N=C2O[CH]C1(CN1)N3OO,105.96804096017564,"{'max_spin': '0.50322264', 'spin_buried_vol': '43.316772', 'ionization_energy': '0.5029157400131226', 'electron_affinity': '-0.9694703817367554', 'bde': '94.3396', 'bde_diff': '-10.62635'}"
+CNC=C(N)OC(=C1[C]=C=C1N)C(NC)=C1ON=C1O,49.36123836040497,"{'max_spin': '0.77074695', 'spin_buried_vol': '32.399643', 'ionization_energy': '-0.3200121521949768', 'electron_affinity': '-0.5653432011604309', 'bde': '109.249886', 'bde_diff': '-37.177887'}"
+N#CC12N=C1C(NOO[O])=C2N,81.58921160868236,"{'max_spin': '0.38124305', 'spin_buried_vol': '23.252182', 'ionization_energy': '1.5526665449142456', 'electron_affinity': '0.29427430033683777', 'bde': '86.30728', 'bde_diff': '-9.68663'}"
+N=C(O)NN[O],154.7766910791397,"{'max_spin': '0.507199', 'spin_buried_vol': '30.13664', 'ionization_energy': '1.0241812467575073', 'electron_affinity': '-0.3282831311225891', 'bde': '72.150314', 'bde_diff': '3.6745987'}"
+[CH2]C=NC1C2=C3C#CON4C#CC56C(=O)N2N5C14ON36,142.63103382502283,"{'max_spin': '0.22487687', 'spin_buried_vol': '51.58033', 'ionization_energy': '1.2952508926391602', 'electron_affinity': '0.05735323578119278', 'bde': '90.74382', 'bde_diff': '-11.406441'}"
+[O]NC12C#CC=C1O2,152.73742961883545,"{'max_spin': '0.26863062', 'spin_buried_vol': '40.727833', 'ionization_energy': '1.3125494718551636', 'electron_affinity': '-0.24674439430236816', 'bde': '73.73472', 'bde_diff': '5.04113'}"
+C#CN(C#N)[N]N,126.31502124241422,"{'max_spin': '0.5389727', 'spin_buried_vol': '34.288506', 'ionization_energy': '0.7584613561630249', 'electron_affinity': '-0.825825035572052', 'bde': '78.24606', 'bde_diff': '2.5276337'}"
+C=CN1[N]C(=O)N(OO)C23OC2C13OC#CO,106.30703634023666,"{'max_spin': '0.20262507', 'spin_buried_vol': '41.43829', 'ionization_energy': '1.4555832147598267', 'electron_affinity': '0.3242257535457611', 'bde': '86.350494', 'bde_diff': '-17.4487'}"
+N#CN(N)N[O],115.63016652422291,"{'max_spin': '0.49016502', 'spin_buried_vol': '26.918072', 'ionization_energy': '1.6923061609268188', 'electron_affinity': '-0.0009706094861030579', 'bde': '74.42658', 'bde_diff': '5.8870926'}"
+N#CNO[N]C#Cn1on1N,85.36881514957975,"{'max_spin': '0.5217934', 'spin_buried_vol': '42.228146', 'ionization_energy': '0.28217723965644836', 'electron_affinity': '-0.5872506499290466', 'bde': '79.0457', 'bde_diff': '4.517914'}"
+O[N]NC#CC1(O)OO1,112.42132222652434,"{'max_spin': '0.6533209', 'spin_buried_vol': '27.470222', 'ionization_energy': '0.8174515962600708', 'electron_affinity': '-0.8347883820533752', 'bde': '75.80345', 'bde_diff': '-3.5096436'}"
+N#CC(=C=C(N=O)ONN)[N]O,102.73646148613523,"{'max_spin': '0.39431208', 'spin_buried_vol': '33.372005', 'ionization_energy': '1.8641636371612549', 'electron_affinity': '0.22493955492973328', 'bde': '80.60255', 'bde_diff': '-9.851929'}"
+CO[C]1OC(C2=CO2)=C2ON2C#CN(n2[nH]o2)N1C=O,47.86000049114227,"{'max_spin': '0.5912071', 'spin_buried_vol': '27.420355', 'ionization_energy': '-0.355798602104187', 'electron_affinity': '-0.7515837550163269', 'bde': '92.11117', 'bde_diff': '-15.193413'}"
+C=C1C([C](C)OC)=C(OOn2c#cc#c2)OON1OC,80.73968636989594,"{'max_spin': '0.43595868', 'spin_buried_vol': '52.53762', 'ionization_energy': '-0.34208276867866516', 'electron_affinity': '-1.1211163997650146', 'bde': '86.20204', 'bde_diff': '8.508827'}"
+CC(C)(C(=O)NO)N(NO)N([O])O,153.6119481921196,"{'max_spin': '0.42855182', 'spin_buried_vol': '50.03954', 'ionization_energy': '0.664525032043457', 'electron_affinity': '-0.044691137969493866', 'bde': '71.53347', 'bde_diff': '0.0'}"
+C#CNN([O])O,131.2713087797165,"{'max_spin': '0.5161043', 'spin_buried_vol': '32.076523', 'ionization_energy': '0.7928553223609924', 'electron_affinity': '0.032349832355976105', 'bde': '73.56069', 'bde_diff': '0.0'}"
+CC1=C([N]N)C=C1N,129.91500639915466,"{'max_spin': '0.30721867', 'spin_buried_vol': '45.27594', 'ionization_energy': '-0.23117868602275848', 'electron_affinity': '-1.570426344871521', 'bde': '63.69206', 'bde_diff': '4.131809'}"
+N=C=NN[O],110.67118156807763,"{'max_spin': '0.48283732', 'spin_buried_vol': '25.23727', 'ionization_energy': '1.5615156888961792', 'electron_affinity': '-0.1657770574092865', 'bde': '72.77898', 'bde_diff': '1.2849426'}"
+N=NNC#COO[C]=O,71.73189040592739,"{'max_spin': '0.6420255', 'spin_buried_vol': '28.766945', 'ionization_energy': '0.9452015161514282', 'electron_affinity': '0.31604862213134766', 'bde': '99.98913', 'bde_diff': '-26.439201'}"
+CONC(=O)C1NN1[O],63.33567881584168,"{'max_spin': '0.56681615', 'spin_buried_vol': '26.05597', 'ionization_energy': '2.117126703262329', 'electron_affinity': '0.345939576625824', 'bde': '80.46728', 'bde_diff': '6.245613'}"
+[O]NOC=CO,139.66374353851592,"{'max_spin': '0.4564972', 'spin_buried_vol': '24.215223', 'ionization_energy': '0.8291138410568237', 'electron_affinity': '-0.49278178811073303', 'bde': '73.284386', 'bde_diff': '0.6423645'}"
+N[N]C1=C2C3=C4C(N)=C(C3=C3NO3)C24N1,132.35670083761218,"{'max_spin': '0.2618554', 'spin_buried_vol': '49.13832', 'ionization_energy': '0.23021885752677917', 'electron_affinity': '-0.07990442216396332', 'bde': '77.65036', 'bde_diff': '-9.387527'}"
+[N]=C=C(N)N,104.34951949119566,"{'max_spin': '0.512612', 'spin_buried_vol': '33.177574', 'ionization_energy': '-0.18311110138893127', 'electron_affinity': '-1.3204532861709595', 'bde': '62.48068', 'bde_diff': '26.971409'}"
+C[N]C1=CN2OC3=C4C(=C3)C14C2N,136.60494681767057,"{'max_spin': '0.3142246', 'spin_buried_vol': '41.66602', 'ionization_energy': '0.5769232511520386', 'electron_affinity': '-0.05161342769861221', 'bde': '79.357765', 'bde_diff': '7.4850006'}"
+C=C=C=C(O)[N]O,117.16063719987868,"{'max_spin': '0.33329004', 'spin_buried_vol': '31.270945', 'ionization_energy': '1.5180160999298096', 'electron_affinity': '-0.27481141686439514', 'bde': '65.77809', 'bde_diff': '-5.5811234'}"
+C=[C]C1C=NC1=CO,91.87076258659363,"{'max_spin': '0.8005199', 'spin_buried_vol': '37.504776', 'ionization_energy': '0.5643251538276672', 'electron_affinity': '-0.8190160393714905', 'bde': '106.45109', 'bde_diff': '-34.85968'}"
+C=C1OC=CN1[O],159.07972927604402,"{'max_spin': '0.28032878', 'spin_buried_vol': '29.85672', 'ionization_energy': '0.9672534465789795', 'electron_affinity': '-0.44643181562423706', 'bde': '67.795784', 'bde_diff': '33.29448'}"
+C#CN1OOOC=CON(NC(=O)C#N)[C]1C(N)NC,90.64971690518516,"{'max_spin': '0.6658049', 'spin_buried_vol': '62.56377', 'ionization_energy': '-0.10502444952726364', 'electron_affinity': '-0.5104888677597046', 'bde': '90.50122', 'bde_diff': '-2.944748'}"
+CC(N)=C[O],94.78485465049744,"{'max_spin': '0.3501197', 'spin_buried_vol': '37.29084', 'ionization_energy': '0.004377756267786026', 'electron_affinity': '-0.8499283194541931', 'bde': '65.06881', 'bde_diff': '13.6927185'}"
+CCN(O)[N]O,87.15686077730996,"{'max_spin': '0.70243394', 'spin_buried_vol': '33.9755', 'ionization_energy': '-0.17599087953567505', 'electron_affinity': '-1.1834861040115356', 'bde': '74.90187', 'bde_diff': '-5.319786'}"
+N#C[N]NNN,163.7976387510342,"{'max_spin': '0.35955182', 'spin_buried_vol': '34.794876', 'ionization_energy': '1.0848315954208374', 'electron_affinity': '-0.0051499661058187485', 'bde': '70.476166', 'bde_diff': '-3.0697098'}"
+NC1=NN(OOOC(=C=O)N=O)C12OC2=C=N[O],86.60669506447658,"{'max_spin': '0.40341344', 'spin_buried_vol': '18.935936', 'ionization_energy': '1.3542321920394897', 'electron_affinity': '0.19948190450668335', 'bde': '83.25709', 'bde_diff': '16.694618'}"
+NCC([C](N)ON=NO)=c1c2c3n4c1=C1N(C=N4)OC123,106.82027411460876,"{'max_spin': '0.3314296', 'spin_buried_vol': '48.391754', 'ionization_energy': '-0.2971856892108917', 'electron_affinity': '-1.0608086585998535', 'bde': '73.66494', 'bde_diff': '0.15792847'}"
+NN[N]N1C#CCC1O,99.4976930277688,"{'max_spin': '0.4782579', 'spin_buried_vol': '39.51452', 'ionization_energy': '-0.45484232902526855', 'electron_affinity': '-1.4212056398391724', 'bde': '69.238014', 'bde_diff': '-1.0689926'}"
+C[N]C1N=CN(C2(OC#CN=O)C#CO2)OO1,120.64322227239609,"{'max_spin': '0.35844377', 'spin_buried_vol': '38.56541', 'ionization_energy': '1.3705958127975464', 'electron_affinity': '-0.04764905199408531', 'bde': '97.79366', 'bde_diff': '-14.029022'}"
+N=C=C(N)N=[C]N,52.296234130859375,"{'max_spin': '0.60247993', 'spin_buried_vol': '32.42023', 'ionization_energy': '-0.8389731049537659', 'electron_affinity': '-0.8408759236335754', 'bde': '100.22823', 'bde_diff': '-39.341858'}"
+[O]OOC1=CC2=COC(O)OC3=NC3(C#C2)C1=NNO,113.59143872771945,"{'max_spin': '0.2764166', 'spin_buried_vol': '44.915108', 'ionization_energy': '1.5189012289047241', 'electron_affinity': '0.24669316411018372', 'bde': '83.953575', 'bde_diff': '-12.642548'}"
+[O]n1c#cnc1O,151.11686264404227,"{'max_spin': '0.37846315', 'spin_buried_vol': '35.838696', 'ionization_energy': '1.2213541269302368', 'electron_affinity': '0.09276684373617172', 'bde': '73.25767', 'bde_diff': '1.681839'}"
+N[N]NC#CO,99.49337494373322,"{'max_spin': '0.5715751', 'spin_buried_vol': '28.07213', 'ionization_energy': '-0.21206513047218323', 'electron_affinity': '-1.410009503364563', 'bde': '72.27542', 'bde_diff': '-7.260895'}"
+OC=C1CC#CC2(C=C2)C[N]1,118.10830503702167,"{'max_spin': '0.37151882', 'spin_buried_vol': '44.82685', 'ionization_energy': '0.2530822157859802', 'electron_affinity': '-1.0909910202026367', 'bde': '78.83803', 'bde_diff': '-12.581032'}"
+CN=C=NC#C[N]N(C)O,152.83631059101648,"{'max_spin': '0.3020879', 'spin_buried_vol': '36.07241', 'ionization_energy': '0.590385377407074', 'electron_affinity': '-0.5211816430091858', 'bde': '70.0336', 'bde_diff': '1.8065262'}"
+CNC#CC#C[O],121.3593195761953,"{'max_spin': '0.529931', 'spin_buried_vol': '30.14321', 'ionization_energy': '0.8854883909225464', 'electron_affinity': '0.15134850144386292', 'bde': '68.17101', 'bde_diff': '11.522514'}"
+[CH2]N1OOC2(O1)N1C#CC1=C1OC1=C=C1N2n2c#cn21,97.46950590184757,"{'max_spin': '0.20363636', 'spin_buried_vol': '36.488552', 'ionization_energy': '0.02339235320687294', 'electron_affinity': '-0.41914746165275574', 'bde': '97.28246', 'bde_diff': '0.0'}"
+O=NC1=C2c3c1c1n4c3OC1(OO4)ON2N=N[CH]CO,125.61005589153086,"{'max_spin': '0.23417151', 'spin_buried_vol': '36.18719', 'ionization_energy': '0.9465388655662537', 'electron_affinity': '0.05683768540620804', 'bde': '83.213554', 'bde_diff': '0.0'}"
+CC12[N]N(O1)C1=C(OON=C1C(O)O)N2C(=O)O,155.96812639917647,"{'max_spin': '0.42874575', 'spin_buried_vol': '44.167404', 'ionization_energy': '0.9421283602714539', 'electron_affinity': '-0.5208567380905151', 'bde': '77.20729', 'bde_diff': '-3.6561203'}"
+CN=NC(=C=NO)C1([N]C(=C=O)N2C#CC2=O)C#CO1,119.0777171254158,"{'max_spin': '0.3204895', 'spin_buried_vol': '35.102192', 'ionization_energy': '0.6804413199424744', 'electron_affinity': '-0.17936474084854126', 'bde': '94.86528', 'bde_diff': '-14.530357'}"
+N=NC(NO)=C1C2=C=c3c(c4c(n3O)=N4)C21C(N)[N]O,138.71429289238796,"{'max_spin': '0.66649836', 'spin_buried_vol': '42.10025', 'ionization_energy': '0.8143637180328369', 'electron_affinity': '-0.39180174469947815', 'bde': '81.77432', 'bde_diff': '-13.848656'}"
+N#CC=C(C#N)N[N]N,127.7608248761722,"{'max_spin': '0.49774334', 'spin_buried_vol': '36.367584', 'ionization_energy': '0.5352838039398193', 'electron_affinity': '-0.7800583243370056', 'bde': '73.59604', 'bde_diff': '0.6353607'}"
+O=C([N]O)c1c#ccnn1,80.915935754776,"{'max_spin': '0.5424317', 'spin_buried_vol': '33.03752', 'ionization_energy': '2.3247969150543213', 'electron_affinity': '1.1291526556015015', 'bde': '87.92007', 'bde_diff': '-8.957138'}"
+N=NN1OC=N[CH]C#CN(C(=N)NO)O1,162.2012004852295,"{'max_spin': '0.3999939', 'spin_buried_vol': '32.77578', 'ionization_energy': '0.7520037889480591', 'electron_affinity': '-0.37087398767471313', 'bde': '76.81997', 'bde_diff': '-4.265579'}"
+CC1=C(C(=N)[N]O)C1=CN,95.12497460842133,"{'max_spin': '0.33481848', 'spin_buried_vol': '31.4741', 'ionization_energy': '0.4091273844242096', 'electron_affinity': '-0.5186718702316284', 'bde': '80.03613', 'bde_diff': '-9.44297'}"
+C#C[N]NC,129.5275758930615,"{'max_spin': '0.3838856', 'spin_buried_vol': '33.14475', 'ionization_energy': '0.5287196636199951', 'electron_affinity': '-0.9065369963645935', 'bde': '73.71681', 'bde_diff': '5.9332275'}"
+N=NC1=NN(C#Cn2o[nH]oo2)C1[O],73.21638989448547,"{'max_spin': '0.52731115', 'spin_buried_vol': '30.361717', 'ionization_energy': '1.931809663772583', 'electron_affinity': '0.8690875172615051', 'bde': '102.46898', 'bde_diff': '-39.06296'}"
+C1#CC(=C2c3[nH]oc32)O[N]1,138.83879053592682,"{'max_spin': '0.25395447', 'spin_buried_vol': '32.063663', 'ionization_energy': '1.281058430671692', 'electron_affinity': '-0.03253992646932602', 'bde': '79.15795', 'bde_diff': '7.1225586'}"
+N#C[C](C1=CC(=COON)C#C1)C(=NNOO)ON,161.43483077202524,"{'max_spin': '0.32036856', 'spin_buried_vol': '43.33159', 'ionization_energy': '0.9113385081291199', 'electron_affinity': '-0.05713041126728058', 'bde': '67.42104', 'bde_diff': '13.91951'}"
+CCn1c#cc(C=O)c1[N]O,159.81541121857506,"{'max_spin': '0.31955636', 'spin_buried_vol': '37.914383', 'ionization_energy': '0.6408185362815857', 'electron_affinity': '-0.3627173602581024', 'bde': '72.03404', 'bde_diff': '0.8308029'}"
+N#CN1C(=N[N]OC2C=N2)C(=O)C23N=NC2=C13,90.00164651870729,"{'max_spin': '0.3331344', 'spin_buried_vol': '42.75452', 'ionization_energy': '1.482561707496643', 'electron_affinity': '0.725048840045929', 'bde': '79.62564', 'bde_diff': '21.29676'}"
+C=C1CO[CH]ONNOC12C#C2,59.53447151184082,"{'max_spin': '0.47891903', 'spin_buried_vol': '33.480423', 'ionization_energy': '-0.42403241991996765', 'electron_affinity': '-1.0520695447921753', 'bde': '96.52378', 'bde_diff': '-19.045311'}"
+C=C[CH]C#CN(C)O,92.6248694062233,"{'max_spin': '0.3416302', 'spin_buried_vol': '34.70638', 'ionization_energy': '-0.01607566699385643', 'electron_affinity': '-0.769400954246521', 'bde': '75.05564', 'bde_diff': '-4.199936'}"
+[CH]=C=C(CC=O)N=C=C=C1C#CN1ON(N=C)N(N)O,76.49735129731042,"{'max_spin': '0.31454477', 'spin_buried_vol': '34.48519', 'ionization_energy': '0.2201627641916275', 'electron_affinity': '-0.5444322824478149', 'bde': '85.281654', 'bde_diff': '-10.485336'}"
+N=C=C(C#CN([O])O)N(C#CN(O)OON)C=NNO,123.88640276874814,"{'max_spin': '0.28346637', 'spin_buried_vol': '26.135738', 'ionization_energy': '0.4946238398551941', 'electron_affinity': '-0.36779576539993286', 'bde': '72.641716', 'bde_diff': '-11.773872'}"
+NC#CN([O])O,132.94999749319894,"{'max_spin': '0.47100303', 'spin_buried_vol': '29.511831', 'ionization_energy': '0.7042808532714844', 'electron_affinity': '-0.19761011004447937', 'bde': '71.92914', 'bde_diff': '0.0'}"
+CON(C)[N]C#N,137.7283017890794,"{'max_spin': '0.36941063', 'spin_buried_vol': '40.720932', 'ionization_energy': '1.0146385431289673', 'electron_affinity': '0.17220625281333923', 'bde': '73.73271', 'bde_diff': '23.581001'}"
+CC1N2N=C2C1(O)C(C#N)=C(C=O)N[NH],147.39349323511124,"{'max_spin': '0.39926907', 'spin_buried_vol': '30.838793', 'ionization_energy': '1.063219428062439', 'electron_affinity': '-0.24777373671531677', 'bde': '80.261826', 'bde_diff': '-4.223007'}"
+CN(C)ON(N)[O],112.35469913482666,"{'max_spin': '0.46136618', 'spin_buried_vol': '35.423008', 'ionization_energy': '0.29775726795196533', 'electron_affinity': '-0.3344457745552063', 'bde': '74.48903', 'bde_diff': '12.052986'}"
+C#CC1(CC#C[N]N)CC1C,134.17578864097595,"{'max_spin': '0.3254894', 'spin_buried_vol': '27.090471', 'ionization_energy': '0.6046937704086304', 'electron_affinity': '-0.9819753170013428', 'bde': '71.785', 'bde_diff': '10.663574'}"
+CC(=C=C=N)N(CN)[N]NO,98.57149992670331,"{'max_spin': '0.62233377', 'spin_buried_vol': '49.770985', 'ionization_energy': '-0.23922932147979736', 'electron_affinity': '-1.1684565544128418', 'bde': '72.18398', 'bde_diff': '-2.0478897'}"
+NN(N)N([O])N(O)N1C=N1,128.31283219371522,"{'max_spin': '0.4999108', 'spin_buried_vol': '37.845547', 'ionization_energy': '0.5276530385017395', 'electron_affinity': '0.01278165727853775', 'bde': '76.25452', 'bde_diff': '-2.777092'}"
+[C]#CN(N=N)ON(C)N=c1oc2nc-2c2nnoon1-2,70.25749975442886,"{'max_spin': '0.34070274', 'spin_buried_vol': '37.292637', 'ionization_energy': '1.4200847148895264', 'electron_affinity': '0.7140629887580872', 'bde': '120.53048', 'bde_diff': '-46.134155'}"
+N=C[N]ON1NC#CC#COO1,116.37646946949619,"{'max_spin': '0.31760782', 'spin_buried_vol': '35.17489', 'ionization_energy': '1.5549696683883667', 'electron_affinity': '0.11056826263666153', 'bde': '88.37708', 'bde_diff': '-11.094322'}"
+[O]C=C1C2C3=CC132,137.5122021010944,"{'max_spin': '0.47425774', 'spin_buried_vol': '30.558212', 'ionization_energy': '1.2571583986282349', 'electron_affinity': '-0.03149989992380142', 'bde': '76.855736', 'bde_diff': '22.281311'}"
+CC12C=NC=NN1N2N=[N],94.97679090499878,"{'max_spin': '0.60434747', 'spin_buried_vol': '25.194164', 'ionization_energy': '0.8106796741485596', 'electron_affinity': '-1.0721954107284546', 'bde': '71.47583', 'bde_diff': '27.350166'}"
+NC(ON[O])=C1C#C1,89.1480278968811,"{'max_spin': '0.31674838', 'spin_buried_vol': '29.985447', 'ionization_energy': '-0.4929986000061035', 'electron_affinity': '-1.08219313621521', 'bde': '73.38319', 'bde_diff': '4.2334213'}"
+N=C1CC[N]C1=C=C=C1OOC(N)N1C=O,107.53931722470692,"{'max_spin': '0.51649326', 'spin_buried_vol': '38.286285', 'ionization_energy': '1.3081995248794556', 'electron_affinity': '-0.33784857392311096', 'bde': '83.096016', 'bde_diff': '5.428299'}"
+CC(N)=C(O)N1C2=C(OC13CC(ON)=N3)C1=C3OC32[CH]1,51.98782420158386,"{'max_spin': '0.7247988', 'spin_buried_vol': '38.227764', 'ionization_energy': '-0.021350499242544174', 'electron_affinity': '-0.7095674276351929', 'bde': '90.11559', 'bde_diff': '-24.008667'}"
+CNC1=N[C]1C12C(=O)C(=O)C13C1=C4C(O)=NN=C4C23O1,86.90773749351501,"{'max_spin': '0.6278392', 'spin_buried_vol': '43.299698', 'ionization_energy': '0.33123892545700073', 'electron_affinity': '-0.09591604024171829', 'bde': '96.93162', 'bde_diff': '-10.176048'}"
+C=CC1ON1[CH]OOC1(C#N)C#COO1,65.03998720645905,"{'max_spin': '0.3998477', 'spin_buried_vol': '35.03237', 'ionization_energy': '-0.021648969501256943', 'electron_affinity': '-0.6419509053230286', 'bde': '96.414406', 'bde_diff': '-2.7916336'}"
+[O]C(=NC1=C(n2[nH]o2)C1=C=C=O)n1nn[nH]1,156.70498967170715,"{'max_spin': '0.19211328', 'spin_buried_vol': '41.310654', 'ionization_energy': '0.8155419230461121', 'electron_affinity': '-0.03167582303285599', 'bde': '74.220924', 'bde_diff': '4.523369'}"
+C=C(C#CN(O)[N]O)CO,94.79514227594649,"{'max_spin': '0.5366774', 'spin_buried_vol': '31.682512', 'ionization_energy': '0.46449407935142517', 'electron_affinity': '-0.5755006670951843', 'bde': '80.65202', 'bde_diff': '-8.215782'}"
+C[N]C(=C=CO)NN,108.31433056082042,"{'max_spin': '0.5856965', 'spin_buried_vol': '37.528633', 'ionization_energy': '1.316008448600769', 'electron_affinity': '-0.19269609451293945', 'bde': '90.703865', 'bde_diff': '-10.934181'}"
+C=[C]C1=C=C2C1=NC(C)(N)C2C,100.69892522266932,"{'max_spin': '0.9428874', 'spin_buried_vol': '41.80005', 'ionization_energy': '0.5865351557731628', 'electron_affinity': '-0.49985823035240173', 'bde': '89.95053', 'bde_diff': '-18.653465'}"
+C#COC1=C2C3=NN(O)[N]C4N=C4C32ON=N1,107.42542068021638,"{'max_spin': '0.22472508', 'spin_buried_vol': '37.583744', 'ionization_energy': '1.2599393129348755', 'electron_affinity': '0.4004635214805603', 'bde': '74.74029', 'bde_diff': '-1.9710083'}"
+N[C]1CC23N4C#CC14C21NN31,70.92796248197556,"{'max_spin': '0.4032561', 'spin_buried_vol': '41.090767', 'ionization_energy': '-0.8237463235855103', 'electron_affinity': '-1.1334658861160278', 'bde': '89.73118', 'bde_diff': '-3.182396'}"
+[O]C12ON1C1(OOn3c#coon4nc-4o3)OC3=C2N31,74.7124054133892,"{'max_spin': '0.21371652', 'spin_buried_vol': '35.39823', 'ionization_energy': '1.4162733554840088', 'electron_affinity': '0.9877131581306458', 'bde': '106.11172', 'bde_diff': '30.0'}"
+CN(N=O)C(N)=NN([O])CON,114.85354900360107,"{'max_spin': '0.51593083', 'spin_buried_vol': '34.122086', 'ionization_energy': '0.4601306617259979', 'electron_affinity': '-0.6406667232513428', 'bde': '73.98934', 'bde_diff': '8.442528'}"
+C#Cc1oocc(C)n2c1O[N]O2,138.8326757805688,"{'max_spin': '0.6045379', 'spin_buried_vol': '31.078337', 'ionization_energy': '1.1955084800720215', 'electron_affinity': '-0.21448424458503723', 'bde': '68.40316', 'bde_diff': '20.017868'}"
+[NH]N1N=C1C1=C2C#CC(=O)C2(On2[nH]o2)O1,155.98983532190323,"{'max_spin': '0.16831014', 'spin_buried_vol': '39.405342', 'ionization_energy': '1.0423283576965332', 'electron_affinity': '-0.196183979511261', 'bde': '87.35866', 'bde_diff': '-8.156067'}"
+C=NC([O])(N=C=N)C1=C(N2C#CON2O)C(=O)N1C#N,72.33962518828255,"{'max_spin': '0.7519318', 'spin_buried_vol': '41.649494', 'ionization_energy': '1.1459906101226807', 'electron_affinity': '1.0321775674819946', 'bde': '108.40402', 'bde_diff': '-33.504524'}"
+C[N]N=C=C1OC23C1=C=NN1C#CC2=C(OC=NC)N13,129.48249748774938,"{'max_spin': '0.30137932', 'spin_buried_vol': '44.539204', 'ionization_energy': '0.5587774515151978', 'electron_affinity': '-0.19122275710105896', 'bde': '81.67609', 'bde_diff': '7.92852'}"
+[CH2]OC1(n2c3nc(C4=NC#C4)c2OC(=C=N)N=N3)C#C1,124.98040851524897,"{'max_spin': '0.34781808', 'spin_buried_vol': '44.537323', 'ionization_energy': '0.5964505672454834', 'electron_affinity': '-0.6637334227561951', 'bde': '96.51052', 'bde_diff': '-35.904526'}"
+C#CN(C)N[O],157.30999544688635,"{'max_spin': '0.47544435', 'spin_buried_vol': '34.060368', 'ionization_energy': '0.8344906568527222', 'electron_affinity': '-0.4111294448375702', 'bde': '73.05118', 'bde_diff': '3.0671844'}"
+CNC#C[N]O,98.24072860819953,"{'max_spin': '0.5029123', 'spin_buried_vol': '25.084892', 'ionization_energy': '0.32250645756721497', 'electron_affinity': '-0.7783070802688599', 'bde': '68.456635', 'bde_diff': '2.623558'}"
+[CH]=C=C(N)CC,69.01633083820343,"{'max_spin': '0.4760241', 'spin_buried_vol': '42.817535', 'ionization_energy': '-0.5191096067428589', 'electron_affinity': '-1.3404747247695923', 'bde': '85.12515', 'bde_diff': '0.0'}"
+N#COC1[C]=C1,77.06037676334381,"{'max_spin': '0.5360362', 'spin_buried_vol': '28.862186', 'ionization_energy': '1.90890634059906', 'electron_affinity': '0.7585323452949524', 'bde': '111.4201', 'bde_diff': '-7.8393173'}"
+[CH2]N=C1CC1,49.248255014419556,"{'max_spin': '0.5238236', 'spin_buried_vol': '25.439436', 'ionization_energy': '-0.521608829498291', 'electron_affinity': '-1.3560651540756226', 'bde': '87.75821', 'bde_diff': '0.0'}"
+CN([O])C#CNN,149.11454234804427,"{'max_spin': '0.38322896', 'spin_buried_vol': '33.620262', 'ionization_energy': '0.7710423469543457', 'electron_affinity': '-0.5265465378761292', 'bde': '70.523766', 'bde_diff': '-1.3618393'}"
+C[N]NC#CCO,81.2095903328487,"{'max_spin': '0.63007736', 'spin_buried_vol': '30.61645', 'ionization_energy': '0.5442200899124146', 'electron_affinity': '-1.3039084672927856', 'bde': '79.370895', 'bde_diff': '-6.6566315'}"
+[NH]C(NN)=C1N=C=N1,123.55699949605123,"{'max_spin': '0.7331709', 'spin_buried_vol': '29.090153', 'ionization_energy': '1.2594963312149048', 'electron_affinity': '-0.12085361778736115', 'bde': '76.29088', 'bde_diff': '-7.481659'}"
+[CH2]C(C)=C=NC(N)=O,73.8776514998504,"{'max_spin': '0.5168886', 'spin_buried_vol': '30.788221', 'ionization_energy': '0.17751683294773102', 'electron_affinity': '-0.88253253698349', 'bde': '90.4871', 'bde_diff': '0.0'}"
+[NH]N(O)C(=C=CN)N=O,156.00253689289093,"{'max_spin': '0.25363296', 'spin_buried_vol': '35.63748', 'ionization_energy': '0.7948635220527649', 'electron_affinity': '-0.3402006924152374', 'bde': '81.187546', 'bde_diff': '-10.212639'}"
+C=NN[N]C1=C(N)N=N1,134.29792964458466,"{'max_spin': '0.59814173', 'spin_buried_vol': '32.056488', 'ionization_energy': '0.7703719139099121', 'electron_affinity': '-0.37909531593322754', 'bde': '58.57294', 'bde_diff': '11.9269905'}"
+[C]1=CN1,98.5057029553822,"{'max_spin': '0.4148692', 'spin_buried_vol': '23.54166', 'ionization_energy': '0.576603353023529', 'electron_affinity': '-0.08849932998418808', 'bde': '96.69265', 'bde_diff': '-28.873512'}"
+CN(OC1=C=N1)C(O)=C=[N],94.82558390923907,"{'max_spin': '0.3431253', 'spin_buried_vol': '28.276548', 'ionization_energy': '0.17269176244735718', 'electron_affinity': '-0.8443711996078491', 'bde': '61.8339', 'bde_diff': '10.511871'}"
+N#CC([N]O)=C1ON1NO,112.83595495564597,"{'max_spin': '0.43486005', 'spin_buried_vol': '35.017982', 'ionization_energy': '1.2395766973495483', 'electron_affinity': '0.2151409387588501', 'bde': '79.25188', 'bde_diff': '-10.038139'}"
+CN1[CH]NNN(N=O)O1,53.01818907260895,"{'max_spin': '0.7622425', 'spin_buried_vol': '41.130314', 'ionization_energy': '-1.2968283891677856', 'electron_affinity': '-1.3268123865127563', 'bde': '96.264305', 'bde_diff': '-23.461037'}"
+CC1=CON(C#N)[N]OO1,134.11473933288028,"{'max_spin': '0.75237054', 'spin_buried_vol': '34.93537', 'ionization_energy': '1.2065529823303223', 'electron_affinity': '0.010051481425762177', 'bde': '72.89039', 'bde_diff': '14.831467'}"
+CN(C#CN(C#N)[N]NN)ON,99.24666389397211,"{'max_spin': '0.5113052', 'spin_buried_vol': '40.23462', 'ionization_energy': '0.2795789837837219', 'electron_affinity': '-0.6931425333023071', 'bde': '76.33243', 'bde_diff': '-7.0281067'}"
+N=[C]ONn1c#cc(N)c1N,71.84071278572083,"{'max_spin': '0.69785917', 'spin_buried_vol': '31.733671', 'ionization_energy': '-0.34081482887268066', 'electron_affinity': '-0.37323465943336487', 'bde': '109.30422', 'bde_diff': '-32.47017'}"
+CCN(C)[N]C#N,174.25662603548597,"{'max_spin': '0.3743301', 'spin_buried_vol': '45.079887', 'ionization_energy': '0.715951681137085', 'electron_affinity': '-0.40299639105796814', 'bde': '74.662766', 'bde_diff': '19.75241'}"
+[O]CC(=NO)C(=O)OOn1c#coc1=O,50.58518803119658,"{'max_spin': '0.6476849', 'spin_buried_vol': '29.37778', 'ionization_energy': '1.2831445932388306', 'electron_affinity': '0.7290050983428955', 'bde': '107.576546', 'bde_diff': '-33.74449'}"
+COC#CN[N]N,100.4613299369812,"{'max_spin': '0.5515921', 'spin_buried_vol': '28.040936', 'ionization_energy': '-0.26966044306755066', 'electron_affinity': '-1.4829148054122925', 'bde': '72.23779', 'bde_diff': '-2.822998'}"
+N=CCOON([O])N=NC#CC1=NC#C1,166.29408388478413,"{'max_spin': '0.31061143', 'spin_buried_vol': '36.699383', 'ionization_energy': '1.1288307905197144', 'electron_affinity': '-0.054484255611896515', 'bde': '75.23721', 'bde_diff': '10.31868'}"
+O=C=CC[N]C#CO,110.11162164381574,"{'max_spin': '0.5171632', 'spin_buried_vol': '35.22509', 'ionization_energy': '1.329128623008728', 'electron_affinity': '-0.3159729540348053', 'bde': '81.36994', 'bde_diff': '-18.879528'}"
+CC#CNOON1N=C=C([O])ON1,96.43974351882935,"{'max_spin': '0.8424661', 'spin_buried_vol': '38.56305', 'ionization_energy': '1.8740617036819458', 'electron_affinity': '0.6461589932441711', 'bde': '75.5969', 'bde_diff': '-5.2439194'}"
+NN1[C]2OON1N1OOC21N,75.6705283182008,"{'max_spin': '0.8412375', 'spin_buried_vol': '53.89993', 'ionization_energy': '-0.16499748826026917', 'electron_affinity': '-0.4875635802745819', 'bde': '92.03095', 'bde_diff': '-3.8562393'}"
+N=C=C(N)N[O],134.2000920176506,"{'max_spin': '0.45727935', 'spin_buried_vol': '32.355896', 'ionization_energy': '0.6139428615570068', 'electron_affinity': '-0.7226684093475342', 'bde': '69.43055', 'bde_diff': '-6.232773'}"
+CN(N([O])N(O)O)C1(N)COO1,152.0408204730068,"{'max_spin': '0.44454765', 'spin_buried_vol': '43.350086', 'ionization_energy': '0.8642030954360962', 'electron_affinity': '-0.074365995824337', 'bde': '72.456375', 'bde_diff': '1.2198029'}"
+NNNN[CH]O,41.83842325210571,"{'max_spin': '0.81149364', 'spin_buried_vol': '32.413105', 'ionization_energy': '-1.5381178855895996', 'electron_affinity': '-1.6503199338912964', 'bde': '92.64781', 'bde_diff': '-26.48455'}"
+N#CN1C(=N)OOC=CC1=C([O])CO,118.46894057307924,"{'max_spin': '0.434532', 'spin_buried_vol': '35.229565', 'ionization_energy': '1.1122087240219116', 'electron_affinity': '0.24144217371940613', 'bde': '71.05757', 'bde_diff': '3.5881882'}"
+N=NC1=C(C23C#CN2ON3[N]N)C#C1,113.88572650296348,"{'max_spin': '0.44370863', 'spin_buried_vol': '39.174023', 'ionization_energy': '0.02142757549881935', 'electron_affinity': '-0.412293404340744', 'bde': '71.708084', 'bde_diff': '-8.759407'}"
+C[N]OOC(=O)C#CNC,55.58871424198153,"{'max_spin': '0.7579743', 'spin_buried_vol': '35.466705', 'ionization_energy': '1.6475058794021606', 'electron_affinity': '-0.7556986808776855', 'bde': '81.19447', 'bde_diff': '4.013733'}"
+N#C[CH]C#CNN,112.08013140303748,"{'max_spin': '0.40334144', 'spin_buried_vol': '30.997234', 'ionization_energy': '0.5046550035476685', 'electron_affinity': '-0.36045753955841064', 'bde': '79.799675', 'bde_diff': '-6.5360107'}"
+O=CCC(=C=[C]O)C(=NC1=CO1)C1=NC#C1,102.89321368932724,"{'max_spin': '0.46308425', 'spin_buried_vol': '26.047426', 'ionization_energy': '0.6464641094207764', 'electron_affinity': '-0.18952712416648865', 'bde': '86.41744', 'bde_diff': '-10.079697'}"
+C#CC#CN[O],107.35377728939056,"{'max_spin': '0.3640378', 'spin_buried_vol': '25.555668', 'ionization_energy': '1.8601282835006714', 'electron_affinity': '-0.05140647292137146', 'bde': '73.18577', 'bde_diff': '-1.4164352'}"
+[NH]C#CNN,92.11728353159768,"{'max_spin': '0.37181586', 'spin_buried_vol': '20.43863', 'ionization_energy': '0.43496787548065186', 'electron_affinity': '-0.5141077041625977', 'bde': '78.87869', 'bde_diff': '-10.288795'}"
+C=CN(C#N)[N]N,122.82705336809158,"{'max_spin': '0.49222848', 'spin_buried_vol': '36.368065', 'ionization_energy': '0.5065432786941528', 'electron_affinity': '-1.0949760675430298', 'bde': '76.71524', 'bde_diff': '3.8861847'}"
+[C]#CNNC(N=C=CC=N)(NN=C=O)C(=O)C(=O)C#N,63.50536998680659,"{'max_spin': '0.6024667', 'spin_buried_vol': '22.189062', 'ionization_energy': '1.930155873298645', 'electron_affinity': '0.8467192053794861', 'bde': '118.026146', 'bde_diff': '-42.849846'}"
+NC1N=C1N[O],139.2985812510763,"{'max_spin': '0.3477761', 'spin_buried_vol': '23.195232', 'ionization_energy': '1.1619049310684204', 'electron_affinity': '-0.4347863495349884', 'bde': '76.972115', 'bde_diff': '-4.6043625'}"
+CC(OOOC#CN1c2non21)=C([NH])O,139.62775856256485,"{'max_spin': '0.3786154', 'spin_buried_vol': '37.111797', 'ionization_energy': '0.5835028290748596', 'electron_affinity': '-0.27702370285987854', 'bde': '76.19056', 'bde_diff': '-11.456039'}"
+CC1NC1(CO)N=C=C(C#N)OC1=C=C1N=C=C=[N],117.89095620598113,"{'max_spin': '0.6098253', 'spin_buried_vol': '30.900208', 'ionization_energy': '0.5831879377365112', 'electron_affinity': '-0.3638063967227936', 'bde': '79.53381', 'bde_diff': '13.008675'}"
+CON(C(=C[CH]O)N=N)C1=NOC23OON2N=C13,136.74789663723536,"{'max_spin': '0.32924291', 'spin_buried_vol': '53.866203', 'ionization_energy': '0.43188491463661194', 'electron_affinity': '-0.4380090832710266', 'bde': '71.398865', 'bde_diff': '-0.94257355'}"
+N=C1N(O)[N]N2N=C=c3c4nc(n31)=NN2C#C4,155.94391488177436,"{'max_spin': '0.5010867', 'spin_buried_vol': '39.995895', 'ionization_energy': '0.9793865084648132', 'electron_affinity': '-0.4673113524913788', 'bde': '73.71584', 'bde_diff': '8.931679'}"
+[O]NNOC1=NN1,155.03248137235641,"{'max_spin': '0.49366632', 'spin_buried_vol': '29.715797', 'ionization_energy': '1.0671113729476929', 'electron_affinity': '-0.32346466183662415', 'bde': '69.74712', 'bde_diff': '2.5037918'}"
+C=CC(=CONO)[C](N=C=C=C1N=C1OOC)C1=NC1,137.69350908483779,"{'max_spin': '0.2402831', 'spin_buried_vol': '53.23142', 'ionization_energy': '0.32838043570518494', 'electron_affinity': '-0.4162217080593109', 'bde': '74.57459', 'bde_diff': '-1.701294'}"
+CC1=CN[N]C#C1,109.09701332024164,"{'max_spin': '0.3387172', 'spin_buried_vol': '31.35533', 'ionization_energy': '0.3250028192996979', 'electron_affinity': '-0.7419875860214233', 'bde': '64.93509', 'bde_diff': '-7.584114'}"
+C[N]C(N)=O,42.417094230651855,"{'max_spin': '0.8283677', 'spin_buried_vol': '33.83548', 'ionization_energy': '2.4682931900024414', 'electron_affinity': '0.46182408928871155', 'bde': '101.76437', 'bde_diff': '-8.841003'}"
+C#CC#CC(=C=C=N)N([O])O,146.07817132132394,"{'max_spin': '0.38955486', 'spin_buried_vol': '31.638418', 'ionization_energy': '1.2334367036819458', 'electron_affinity': '0.008201025426387787', 'bde': '67.22423', 'bde_diff': '0.0'}"
+NN[N]C(N)=CNO,97.09865510463715,"{'max_spin': '0.34129983', 'spin_buried_vol': '39.163647', 'ionization_energy': '-0.6623644828796387', 'electron_affinity': '-1.2116644382476807', 'bde': '74.00798', 'bde_diff': '-7.0185394'}"
+C#CN(C(C)=O)C(=C=NN=O)OC#CN=[N],114.3841667175293,"{'max_spin': '0.621295', 'spin_buried_vol': '20.448915', 'ionization_energy': '0.9272204637527466', 'electron_affinity': '-0.6481766104698181', 'bde': '67.19769', 'bde_diff': '29.713043'}"
+[N]=NC(OONN(O)O)=C1N=NO1,131.654365837574,"{'max_spin': '0.35608825', 'spin_buried_vol': '24.458778', 'ionization_energy': '0.8077737092971802', 'electron_affinity': '-0.7639456391334534', 'bde': '69.11043', 'bde_diff': '4.582535'}"
+[O]N=C=C1C#CO1,104.54945120960475,"{'max_spin': '0.47920975', 'spin_buried_vol': '18.71499', 'ionization_energy': '0.93379807472229', 'electron_affinity': '0.02658633515238762', 'bde': '81.40359', 'bde_diff': '30.0'}"
+C=C=C([C](C)C#N)C1=NOC1,134.51832310642516,"{'max_spin': '0.4254417', 'spin_buried_vol': '48.288376', 'ionization_energy': '1.1523758172988892', 'electron_affinity': '-0.4558808207511902', 'bde': '83.241936', 'bde_diff': '2.603859'}"
+C#COC=C=C=C([O])C(CC)C1=NO1,123.26486857022557,"{'max_spin': '0.3910153', 'spin_buried_vol': '32.859013', 'ionization_energy': '1.7893222570419312', 'electron_affinity': '0.06558404862880707', 'bde': '70.17458', 'bde_diff': '-3.2451477'}"
+CCC1=C(ON(N=O)N=O)C23OC2=C2[N]C(=C3O2)N1C,126.28421149935039,"{'max_spin': '0.69865227', 'spin_buried_vol': '40.83514', 'ionization_energy': '0.7651814818382263', 'electron_affinity': '-0.13674288988113403', 'bde': '61.57061', 'bde_diff': '20.26033'}"
+NN(N)C#C[CH]O,59.724181890487685,"{'max_spin': '0.52769864', 'spin_buried_vol': '27.203102', 'ionization_energy': '-0.3986048996448517', 'electron_affinity': '-0.9499227404594421', 'bde': '80.9584', 'bde_diff': '0.0'}"
+N=C(N)C(=O)C1=NN([O])C1,127.22757642396857,"{'max_spin': '0.41251525', 'spin_buried_vol': '24.920326', 'ionization_energy': '1.6193180084228516', 'electron_affinity': '0.016692794859409332', 'bde': '72.904686', 'bde_diff': '14.964676'}"
+N=C1[N]C2(CO)OC3=C(CNN)C14CN4C32O,92.55234965256281,"{'max_spin': '0.4280192', 'spin_buried_vol': '51.73067', 'ionization_energy': '2.0621421337127686', 'electron_affinity': '0.35955342650413513', 'bde': '99.26104', 'bde_diff': '-19.958168'}"
+C#C[N]C(=C)N,86.79278750291894,"{'max_spin': '0.5079598', 'spin_buried_vol': '30.01333', 'ionization_energy': '2.1987531185150146', 'electron_affinity': '0.12103826552629471', 'bde': '80.342064', 'bde_diff': '10.353226'}"
+CC(=C=[N])C#CNN,129.70556950569153,"{'max_spin': '0.645872', 'spin_buried_vol': '39.535786', 'ionization_energy': '0.6329474449157715', 'electron_affinity': '-0.7235202193260193', 'bde': '62.656902', 'bde_diff': '7.980175'}"
+C#CON1O[N]C2N=CC(O)=C21,75.06068548134397,"{'max_spin': '0.6750722', 'spin_buried_vol': '38.157112', 'ionization_energy': '1.5385994911193848', 'electron_affinity': '-0.5383126139640808', 'bde': '80.06344', 'bde_diff': '-5.2902527'}"
+NC1=C2C#CC#CN=CC3=CC3N3OC2=COON3[N]1,158.53249474082673,"{'max_spin': '0.2495214', 'spin_buried_vol': '49.930714', 'ionization_energy': '0.5800599455833435', 'electron_affinity': '-0.21861007809638977', 'bde': '66.16028', 'bde_diff': '11.616219'}"
+N=C=N[N]N,88.46745843546731,"{'max_spin': '0.6152738', 'spin_buried_vol': '26.502287', 'ionization_energy': '0.4577500522136688', 'electron_affinity': '-1.231824517250061', 'bde': '77.696365', 'bde_diff': '-4.741539'}"
+O=CNC1=CNN([N]n2[nH]o2)OC1=O,89.26035489354815,"{'max_spin': '0.4710816', 'spin_buried_vol': '42.09402', 'ionization_energy': '0.40301811695098877', 'electron_affinity': '-0.6132112145423889', 'bde': '82.26607', 'bde_diff': '-18.662529'}"
+NCOOC1=C2C(=O)C(O[N]N=O)=C2C(OC=O)=NO1,63.171452283859274,"{'max_spin': '0.36462748', 'spin_buried_vol': '19.542494', 'ionization_energy': '1.6342333555221558', 'electron_affinity': '0.8304311633110046', 'bde': '80.17058', 'bde_diff': '14.042397'}"
+[O]NC1=CC#C1,140.7951887845993,"{'max_spin': '0.3599115', 'spin_buried_vol': '33.790764', 'ionization_energy': '0.6493362188339233', 'electron_affinity': '-0.7552601099014282', 'bde': '69.64086', 'bde_diff': '-3.5705185'}"
+NC1=NN=C1N[O],111.21168855258395,"{'max_spin': '0.30075747', 'spin_buried_vol': '31.191933', 'ionization_energy': '1.3086225986480713', 'electron_affinity': '-0.4727751314640045', 'bde': '69.4728', 'bde_diff': '3.9216232'}"
+CC1=CC23C#COCN(O)C12C(=CNN)N3[NH],96.91221827162165,"{'max_spin': '0.4321', 'spin_buried_vol': '35.747707', 'ionization_energy': '0.033594850450754166', 'electron_affinity': '-1.0312306880950928', 'bde': '79.78029', 'bde_diff': '-11.716034'}"
+N[N]N1C#CN=NN1N,132.50918903946877,"{'max_spin': '0.21570446', 'spin_buried_vol': '35.502113', 'ionization_energy': '0.456061452627182', 'electron_affinity': '-0.8780058026313782', 'bde': '76.64009', 'bde_diff': '4.2539825'}"
+CN([O])OOC(=O)N(N=O)C1=NN=C1On1[nH][nH]1,168.05881886822837,"{'max_spin': '0.25796333', 'spin_buried_vol': '38.17771', 'ionization_energy': '0.7762796878814697', 'electron_affinity': '-0.2729935348033905', 'bde': '71.81028', 'bde_diff': '8.740898'}"
+NNC(N[O])=C(N)O,103.7565852563296,"{'max_spin': '0.4139626', 'spin_buried_vol': '36.27267', 'ionization_energy': '-0.010434534400701523', 'electron_affinity': '-1.0168002843856812', 'bde': '67.76582', 'bde_diff': '-10.6453705'}"
+CC(=O)N[N]C1=C=C1O,81.32956785815102,"{'max_spin': '0.5606797', 'spin_buried_vol': '28.965588', 'ionization_energy': '0.2652055025100708', 'electron_affinity': '-0.6685088276863098', 'bde': '72.41954', 'bde_diff': '-8.4701'}"
+N[N]C1=C(C#CO)C=N1,148.94389351776667,"{'max_spin': '0.2767189', 'spin_buried_vol': '34.14924', 'ionization_energy': '0.5752761363983154', 'electron_affinity': '-0.5377731919288635', 'bde': '67.733', 'bde_diff': '-1.5921936'}"
+C=C([N]O)C(OO)=C1C2=C1O2,166.0345370514052,"{'max_spin': '0.3139023', 'spin_buried_vol': '41.747063', 'ionization_energy': '0.8703626990318298', 'electron_affinity': '-0.15280812978744507', 'bde': '72.640335', 'bde_diff': '-2.2138062'}"
+C#CN1[N]NOC2(OC#N)C3=NN2N(O3)C2=NN2N1N,114.21806889772417,"{'max_spin': '0.43977723', 'spin_buried_vol': '37.43224', 'ionization_energy': '0.31932809948921204', 'electron_affinity': '-0.3483564555644989', 'bde': '76.993416', 'bde_diff': '0.956398'}"
+CC1=NC(=[N])NC(=C=C=C=NONN)N=N1,95.6681444644928,"{'max_spin': '0.6069888', 'spin_buried_vol': '26.017584', 'ionization_energy': '1.383448839187622', 'electron_affinity': '-0.16380718350410461', 'bde': '101.702126', 'bde_diff': '-26.82505'}"
+C=C1NN(N[O])NO1,134.55453037364143,"{'max_spin': '0.5285609', 'spin_buried_vol': '28.62775', 'ionization_energy': '0.7412967681884766', 'electron_affinity': '-0.21068158745765686', 'bde': '75.58964', 'bde_diff': '-3.3658981'}"
+C#CC[N]OC#N,70.48411822319031,"{'max_spin': '0.8003994', 'spin_buried_vol': '35.50409', 'ionization_energy': '2.402269124984741', 'electron_affinity': '-0.2481880784034729', 'bde': '91.32851', 'bde_diff': '-6.516487'}"
+Cn1nc2c#cn(c#coo1)ON[CH]O2,78.48150216681617,"{'max_spin': '0.48397613', 'spin_buried_vol': '34.608227', 'ionization_energy': '0.03590676560997963', 'electron_affinity': '-0.4479939043521881', 'bde': '94.57292', 'bde_diff': '-11.505814'}"
+Nn1c#cn([O])c1=O,154.3212195464543,"{'max_spin': '0.24897283', 'spin_buried_vol': '38.75096', 'ionization_energy': '1.0885065793991089', 'electron_affinity': '0.127578467130661', 'bde': '74.11402', 'bde_diff': '10.356209'}"
+CC(=C[O])OC#CN=C=N,150.18574383429117,"{'max_spin': '0.44364807', 'spin_buried_vol': '41.899155', 'ionization_energy': '1.2656227350234985', 'electron_affinity': '-0.0769464448094368', 'bde': '76.54876', 'bde_diff': '6.8775864'}"
+CNC(=O)N1N(C)N(O)C(N)=[C]C2CN3C4=C5N1N5C423,108.80091327215945,"{'max_spin': '0.6080667', 'spin_buried_vol': '44.40929', 'ionization_energy': '0.5954090356826782', 'electron_affinity': '0.11065610498189926', 'bde': '114.53184', 'bde_diff': '-43.682144'}"
+CN1[CH]C2(C)OC(=C(c3nc#cn3ON=O)O1)C2=C=N,88.59234616160393,"{'max_spin': '0.23883118', 'spin_buried_vol': '50.533905', 'ionization_energy': '-0.5671762228012085', 'electron_affinity': '-1.1379623413085938', 'bde': '93.883835', 'bde_diff': '-27.640068'}"
+N=c1[nH]n2[nH]n2c#cn(N[O])o1,139.67257538012097,"{'max_spin': '0.3898465', 'spin_buried_vol': '41.671677', 'ionization_energy': '1.0189176797866821', 'electron_affinity': '0.1533965766429901', 'bde': '70.989174', 'bde_diff': '6.4892654'}"
+C=C1C#CN(C(C)=NO)[N]OC(=O)O1,170.38652796404702,"{'max_spin': '0.37183958', 'spin_buried_vol': '40.99792', 'ionization_energy': '1.1021811962127686', 'electron_affinity': '-0.03145264834165573', 'bde': '73.26335', 'bde_diff': '8.1443405'}"
+CON([O])C(=O)N1C#C1,157.5990591474942,"{'max_spin': '0.38917837', 'spin_buried_vol': '35.66633', 'ionization_energy': '0.8077747821807861', 'electron_affinity': '-0.22854727506637573', 'bde': '74.858986', 'bde_diff': '23.880333'}"
+N#CN(OC#CN)OCC(N)=C[O],113.89223282677787,"{'max_spin': '0.4157181', 'spin_buried_vol': '44.680717', 'ionization_energy': '0.3628430664539337', 'electron_affinity': '-0.47669073939323425', 'bde': '64.82887', 'bde_diff': '14.014099'}"
+C#CC(C)=NC#C[CH]C,99.98242586851123,"{'max_spin': '0.34723964', 'spin_buried_vol': '31.138678', 'ionization_energy': '0.2581530511379242', 'electron_affinity': '-0.8719351887702942', 'bde': '80.34514', 'bde_diff': '0.0'}"
+C[N]OOC1=C=NC(ONO)=C2OC1=C(C#N)C2C=O,103.15969759225847,"{'max_spin': '0.3121197', 'spin_buried_vol': '35.894073', 'ionization_energy': '1.7030147314071655', 'electron_affinity': '-0.31634455919265747', 'bde': '81.23424', 'bde_diff': '-20.691883'}"
+C=CNC1=NON(C(=C)N[O])C#C1,156.58904904978618,"{'max_spin': '0.31555802', 'spin_buried_vol': '29.156506', 'ionization_energy': '1.118829607963562', 'electron_affinity': '-0.28370919823646545', 'bde': '77.463036', 'bde_diff': '4.617218'}"
+[C]1=C2N=C1C21OC#COO1,71.51020324230194,"{'max_spin': '0.5991259', 'spin_buried_vol': '36.51031', 'ionization_energy': '1.9682046175003052', 'electron_affinity': '0.9452801942825317', 'bde': '115.21244', 'bde_diff': '30.0'}"
+C=C1N([O])CC2ON=C2C2c3c#cn1c32,150.92519401652473,"{'max_spin': '0.32351223', 'spin_buried_vol': '30.783398', 'ionization_energy': '0.852094292640686', 'electron_affinity': '-0.5110375285148621', 'bde': '70.53953', 'bde_diff': '18.014275'}"
+N#CCC(C#N)=C(C#N)N(O)N([O])O,105.95638615744454,"{'max_spin': '0.43581462', 'spin_buried_vol': '44.19367', 'ionization_energy': '1.538652777671814', 'electron_affinity': '0.5754872560501099', 'bde': '74.374626', 'bde_diff': '-0.25992584'}"
+CC(=O)NC#CNN1ON(OO[O])C1=C1C2=C=C1C#C2,74.5357459783554,"{'max_spin': '0.80294955', 'spin_buried_vol': '36.726246', 'ionization_energy': '1.316036581993103', 'electron_affinity': '0.24453410506248474', 'bde': '86.26769', 'bde_diff': '-16.884804'}"
+NC([N]C=O)=NO,80.51314556598663,"{'max_spin': '0.5268368', 'spin_buried_vol': '31.854986', 'ionization_energy': '2.1990089416503906', 'electron_affinity': '1.023971676826477', 'bde': '96.36406', 'bde_diff': '-14.805382'}"
+C=C=C(N[O])NNC=C,103.5231682232448,"{'max_spin': '0.43875396', 'spin_buried_vol': '32.990112', 'ionization_energy': '1.1536062955856323', 'electron_affinity': '-0.6647958755493164', 'bde': '69.69385', 'bde_diff': '1.1031189'}"
+CN([O])C#CN=O,130.12871851027012,"{'max_spin': '0.28371716', 'spin_buried_vol': '27.733976', 'ionization_energy': '1.740971565246582', 'electron_affinity': '0.07905716449022293', 'bde': '71.64628', 'bde_diff': '24.018143'}"
+[O]N=NC12OOC3=NC(=C31)OO2,97.4762106239796,"{'max_spin': '0.22469126', 'spin_buried_vol': '32.02939', 'ionization_energy': '2.12587833404541', 'electron_affinity': '0.9468087553977966', 'bde': '82.884964', 'bde_diff': '30.0'}"
+C#CN([O])C(NN)=C(CO)OO,164.6277184656688,"{'max_spin': '0.38938713', 'spin_buried_vol': '34.573658', 'ionization_energy': '0.8040405511856079', 'electron_affinity': '-0.30817800760269165', 'bde': '73.61631', 'bde_diff': '3.0897903'}"
+C#CN(N[CH]O)N(NOOO)c1cnnc#cnn[nH]1,67.66885787248611,"{'max_spin': '0.38573417', 'spin_buried_vol': '36.955566', 'ionization_energy': '-0.28573814034461975', 'electron_affinity': '-0.7005158066749573', 'bde': '94.778854', 'bde_diff': '-17.301773'}"
+NNN(C#CO)N[O],162.02293729782104,"{'max_spin': '0.45208383', 'spin_buried_vol': '34.62713', 'ionization_energy': '0.8970286846160889', 'electron_affinity': '-0.2583048343658447', 'bde': '72.63358', 'bde_diff': '-8.073715'}"
+[O]N1NNOC2OC=C1O2,164.248100399971,"{'max_spin': '0.35529846', 'spin_buried_vol': '32.013023', 'ionization_energy': '0.7999046444892883', 'electron_affinity': '-0.37635537981987', 'bde': '72.381905', 'bde_diff': '-1.5265427'}"
+[O]N1NC(=C=C2OC2=C=O)N1,144.32949182816913,"{'max_spin': '0.50644505', 'spin_buried_vol': '29.611555', 'ionization_energy': '0.8652043342590332', 'electron_affinity': '-0.15850409865379333', 'bde': '74.768745', 'bde_diff': '-2.439949'}"
+C[C](O)N(O)N1C2=NC13OC3=C=N2,74.59358525276184,"{'max_spin': '0.25276887', 'spin_buried_vol': '37.23203', 'ionization_energy': '-0.22772035002708435', 'electron_affinity': '-0.6909493803977966', 'bde': '94.43595', 'bde_diff': '-21.068787'}"
+C[N]C#CNN=N,124.08880484104158,"{'max_spin': '0.57233274', 'spin_buried_vol': '28.945314', 'ionization_energy': '0.8856015801429749', 'electron_affinity': '-0.49488765001296997', 'bde': '80.4767', 'bde_diff': '-6.926773'}"
+C#COOC(N=N)=C(N(N[O])ON)C1(C=N)N=C1NO,151.74735575914383,"{'max_spin': '0.38292512', 'spin_buried_vol': '45.893612', 'ionization_energy': '0.8149932622909546', 'electron_affinity': '0.028874121606349945', 'bde': '71.93963', 'bde_diff': '-3.352295'}"
+[O]C(=C=O)N=C1CC2=C=C21,123.04644991670338,"{'max_spin': '0.5182442', 'spin_buried_vol': '31.521639', 'ionization_energy': '0.5927300453186035', 'electron_affinity': '-0.26907917857170105', 'bde': '77.99956', 'bde_diff': '8.09156'}"
+C#CN(N=O)N1OC#CC1=C[N]O,169.8548424243927,"{'max_spin': '0.34649408', 'spin_buried_vol': '37.179546', 'ionization_energy': '0.9424880743026733', 'electron_affinity': '-0.321238249540329', 'bde': '68.205894', 'bde_diff': '-0.3479004'}"
+CN=C1C=C([CH]OO)C1,125.52045959234238,"{'max_spin': '0.28204778', 'spin_buried_vol': '39.62285', 'ionization_energy': '0.3821231424808502', 'electron_affinity': '-0.7795551419258118', 'bde': '76.09217', 'bde_diff': '0.0'}"
+CN=NC1=C(N[O])CC1=O,164.19574538299014,"{'max_spin': '0.272919', 'spin_buried_vol': '33.81766', 'ionization_energy': '1.1391090154647827', 'electron_affinity': '-0.052309371531009674', 'bde': '73.44583', 'bde_diff': '-0.5468445'}"
+[O]N(O)C#CN(O)O,139.44300197064877,"{'max_spin': '0.39871812', 'spin_buried_vol': '30.290623', 'ionization_energy': '0.9507109522819519', 'electron_affinity': '0.02922029048204422', 'bde': '71.85649', 'bde_diff': '-7.6293945e-06'}"
+C=C1C2=CC1=C2[O],107.40166917869024,"{'max_spin': '0.44374374', 'spin_buried_vol': '43.26712', 'ionization_energy': '1.3624536991119385', 'electron_affinity': '0.21099713444709778', 'bde': '55.221718', 'bde_diff': '54.127045'}"
+C#CNNN[N]NO,74.80099141597748,"{'max_spin': '0.74614555', 'spin_buried_vol': '37.10827', 'ionization_energy': '-0.33463504910469055', 'electron_affinity': '-1.1347925662994385', 'bde': '67.10498', 'bde_diff': '-1.9982071'}"
+N#CO[N]C1=NN1,75.92215144634247,"{'max_spin': '0.46527058', 'spin_buried_vol': '24.18568', 'ionization_energy': '2.24532151222229', 'electron_affinity': '0.6969559192657471', 'bde': '84.74435', 'bde_diff': '-10.6278'}"
+[O]Nn1c#cn2oc(n1)C2,164.5272079535893,"{'max_spin': '0.3081404', 'spin_buried_vol': '33.475037', 'ionization_energy': '1.083037257194519', 'electron_affinity': '-0.0005818605422973633', 'bde': '74.19637', 'bde_diff': '4.9897995'}"
+[CH]=C=C(N)N=N,86.28206535748072,"{'max_spin': '0.4184147', 'spin_buried_vol': '30.700241', 'ionization_energy': '0.3973572254180908', 'electron_affinity': '-0.8218736052513123', 'bde': '83.93975', 'bde_diff': '-16.193329'}"
+N#CC1=C(C(N[O])OO)C(ON)=C1N,130.63373404741287,"{'max_spin': '0.45581302', 'spin_buried_vol': '28.424385', 'ionization_energy': '0.7703587412834167', 'electron_affinity': '-0.6735504269599915', 'bde': '72.39884', 'bde_diff': '2.1494446'}"
+CC1(C)OC1=NN[O],140.4587201476097,"{'max_spin': '0.4458383', 'spin_buried_vol': '21.31284', 'ionization_energy': '0.8290417194366455', 'electron_affinity': '-0.46324723958969116', 'bde': '71.31672', 'bde_diff': '6.84787'}"
+NNC#CN([O])O,133.45942540679658,"{'max_spin': '0.42973796', 'spin_buried_vol': '29.782103', 'ionization_energy': '0.7014603018760681', 'electron_affinity': '-0.18340575695037842', 'bde': '71.99642', 'bde_diff': '-0.56598663'}"
+CC1=C(N([O])O)OC=NC=C=C1N,161.4794163618769,"{'max_spin': '0.3093283', 'spin_buried_vol': '32.00901', 'ionization_energy': '0.7129707932472229', 'electron_affinity': '-0.4305896759033203', 'bde': '70.080574', 'bde_diff': '0.0'}"
+C#CC1=NC([N]N)=C1CC=O,168.03445053100586,"{'max_spin': '0.26495743', 'spin_buried_vol': '34.166367', 'ionization_energy': '0.8777520656585693', 'electron_affinity': '-0.2666201889514923', 'bde': '77.435745', 'bde_diff': '1.5442505'}"
+COC12C(=CON1[O])C2N,147.52797867570604,"{'max_spin': '0.42520136', 'spin_buried_vol': '32.19471', 'ionization_energy': '0.6459677219390869', 'electron_affinity': '-0.34557008743286133', 'bde': '74.26541', 'bde_diff': '17.057701'}"
+N#CC1=C=C2c3nnc(nc32)C2([O])OC2(C2=C=N2)O1,86.19907659292221,"{'max_spin': '0.3670328', 'spin_buried_vol': '29.550716', 'ionization_energy': '1.5126569271087646', 'electron_affinity': '0.39313796162605286', 'bde': '95.48461', 'bde_diff': '30.0'}"
+N#COC(=O)C1(C(O)=CO)CN(O)OC(=N[O])N2N=C21,74.35832656281335,"{'max_spin': '0.49436343', 'spin_buried_vol': '22.53939', 'ionization_energy': '1.5721118450164795', 'electron_affinity': '0.30232033133506775', 'bde': '89.077644', 'bde_diff': '-16.795868'}"
+C#CC12N=N[N]C3=C(O)C1=NC2=NO3,126.7963136434555,"{'max_spin': '0.27755433', 'spin_buried_vol': '40.67403', 'ionization_energy': '1.810779333114624', 'electron_affinity': '0.43874886631965637', 'bde': '63.531883', 'bde_diff': '9.107735'}"
+NOC1OC12[N]NC21OC2=C1O2,164.50462524380004,"{'max_spin': '0.38424027', 'spin_buried_vol': '39.914913', 'ionization_energy': '0.7146907448768616', 'electron_affinity': '-0.344125360250473', 'bde': '76.41974', 'bde_diff': '2.32621'}"
+NN([O])C1=CO1,96.73832904441016,"{'max_spin': '0.47689852', 'spin_buried_vol': '27.654013', 'ionization_energy': '0.4398709535598755', 'electron_affinity': '-0.6302916407585144', 'bde': '78.838875', 'bde_diff': '-1.5449982'}"
+C1=CO[N]O1,83.61136865615845,"{'max_spin': '0.6946738', 'spin_buried_vol': '28.27553', 'ionization_energy': '0.9342556595802307', 'electron_affinity': '-1.0903414487838745', 'bde': '60.685207', 'bde_diff': '55.736828'}"
+[O]N(O)NC#CCOOO,132.29579383134842,"{'max_spin': '0.4963003', 'spin_buried_vol': '32.11081', 'ionization_energy': '0.7238907217979431', 'electron_affinity': '-0.008029066026210785', 'bde': '73.61059', 'bde_diff': '0.0'}"
+C#CN([O])C=O,60.863971011979245,"{'max_spin': '0.54120415', 'spin_buried_vol': '30.482553', 'ionization_energy': '2.316591739654541', 'electron_affinity': '0.5273473262786865', 'bde': '82.13239', 'bde_diff': '15.246819'}"
+[CH2]C(=NN)C1(C2=C=C2)C#CO1,95.72261919613395,"{'max_spin': '0.24728172', 'spin_buried_vol': '43.2323', 'ionization_energy': '-0.028334613889455795', 'electron_affinity': '-1.0503090620040894', 'bde': '87.25907', 'bde_diff': '0.0'}"
+NN(NO)N1C(=C=C=C=CN(O)[N]O)N=NC12N=C=N2,104.33666911295482,"{'max_spin': '0.813209', 'spin_buried_vol': '31.523722', 'ionization_energy': '0.9039915800094604', 'electron_affinity': '0.19091495871543884', 'bde': '75.95147', 'bde_diff': '-5.1316376'}"
+[C]1=CN=N1,62.96391654014586,"{'max_spin': '0.52254754', 'spin_buried_vol': '27.125652', 'ionization_energy': '2.2282023429870605', 'electron_affinity': '0.5232149958610535', 'bde': '106.55923', 'bde_diff': '0.0'}"
+NC12OC1=CN=C(O)N2O[N]O,101.41735965865001,"{'max_spin': '0.6656387', 'spin_buried_vol': '31.734325', 'ionization_energy': '0.43061554431915283', 'electron_affinity': '-0.7181621789932251', 'bde': '77.22693', 'bde_diff': '-3.7381668'}"
+C#C[C](O)CC=O,99.08809304237367,"{'max_spin': '0.5288943', 'spin_buried_vol': '41.77391', 'ionization_energy': '0.3477129638195038', 'electron_affinity': '-1.07848060131073', 'bde': '80.99763', 'bde_diff': '6.5004883'}"
+O=NCC(O)=C1[N]OO1,91.55880314963204,"{'max_spin': '0.5185714', 'spin_buried_vol': '32.419834', 'ionization_energy': '1.222702980041504', 'electron_affinity': '-0.6247388124465942', 'bde': '68.134476', 'bde_diff': '-7.069317'}"
+N=C[C]1C#CCC1=O,119.355766083513,"{'max_spin': '0.40336433', 'spin_buried_vol': '36.768505', 'ionization_energy': '1.5433439016342163', 'electron_affinity': '0.16549402475357056', 'bde': '80.25109', 'bde_diff': '8.26226'}"
+NON=NC1=C2C3=C4OO[C]3OOON=NC13OC23O4,138.30659699440002,"{'max_spin': '0.2530917', 'spin_buried_vol': '50.96118', 'ionization_energy': '0.7343377470970154', 'electron_affinity': '0.03221233934164047', 'bde': '94.55333', 'bde_diff': '-9.737457'}"
+N#CC1(C2=NCC2=O)OC1=NC1=C(O)[C]=C1O,96.78109707151141,"{'max_spin': '0.5388504', 'spin_buried_vol': '35.833183', 'ionization_energy': '0.9897184371948242', 'electron_affinity': '0.196355938911438', 'bde': '114.51032', 'bde_diff': '-62.74665'}"
+[O]N1C(CO)=C2OC21O,138.17702758312225,"{'max_spin': '0.5882445', 'spin_buried_vol': '42.589252', 'ionization_energy': '0.8773613572120667', 'electron_affinity': '0.013325072824954987', 'bde': '73.134445', 'bde_diff': '-18.632915'}"
+ONN=c1[c]c1,85.95485037565231,"{'max_spin': '0.73256296', 'spin_buried_vol': '28.023554', 'ionization_energy': '0.8317270278930664', 'electron_affinity': '0.13411185145378113', 'bde': '101.64076', 'bde_diff': '-29.385872'}"
+[N]=NC(NO)=C1CC#CN1O,112.38770043849945,"{'max_spin': '0.43000576', 'spin_buried_vol': '36.63362', 'ionization_energy': '-0.4100005328655243', 'electron_affinity': '-1.501041293144226', 'bde': '68.30539', 'bde_diff': '1.4224167'}"
+NN1N([O])C2(N=C2O)N1O,134.12570029497147,"{'max_spin': '0.384791', 'spin_buried_vol': '28.36525', 'ionization_energy': '0.7981693148612976', 'electron_affinity': '0.004762656986713409', 'bde': '73.9944', 'bde_diff': '0.0'}"
+NC(O)=C1C[N]OC#CN=N1,114.26177127872197,"{'max_spin': '0.4856533', 'spin_buried_vol': '33.118313', 'ionization_energy': '0.7624303698539734', 'electron_affinity': '-0.5701016187667847', 'bde': '83.2168', 'bde_diff': '-17.303558'}"
+ON1C#C[CH]C2OONN21,130.69127615009035,"{'max_spin': '0.63496053', 'spin_buried_vol': '39.195232', 'ionization_energy': '0.9969661235809326', 'electron_affinity': '-0.39972200989723206', 'bde': '88.916145', 'bde_diff': '-14.954788'}"
+C=CNN(C#CON([O])O)OCO,125.43960876124245,"{'max_spin': '0.4704052', 'spin_buried_vol': '30.812735', 'ionization_energy': '0.8292005658149719', 'electron_affinity': '0.14729341864585876', 'bde': '76.28', 'bde_diff': '0.0'}"
+NNc1c([N]O)c1=O,124.26504492759705,"{'max_spin': '0.6091137', 'spin_buried_vol': '30.822535', 'ionization_energy': '1.2800437211990356', 'electron_affinity': '-0.20403310656547546', 'bde': '78.00685', 'bde_diff': '-6.3015366'}"
+CC(C)(C)C#CON[O],136.2111685361181,"{'max_spin': '0.4767578', 'spin_buried_vol': '26.337198', 'ionization_energy': '1.2353559732437134', 'electron_affinity': '-0.2661447823047638', 'bde': '74.41416', 'bde_diff': '6.0098724'}"
+C=C1C2=C3C1(O)C1=C(NC)C3(O2)N(O[N]N)CC(=O)O1,105.24904243860925,"{'max_spin': '0.3808027', 'spin_buried_vol': '36.30401', 'ionization_energy': '0.22263778746128082', 'electron_affinity': '-0.7818904519081116', 'bde': '74.148315', 'bde_diff': '6.582062'}"
+CC(=N[O])OC1(N=O)C#CO1,136.92835882093226,"{'max_spin': '0.29004246', 'spin_buried_vol': '40.804794', 'ionization_energy': '1.058058738708496', 'electron_affinity': '0.0755523219704628', 'bde': '88.79674', 'bde_diff': '3.4668274'}"
+CON(C)[O],134.01003296034676,"{'max_spin': '0.46475667', 'spin_buried_vol': '34.250767', 'ionization_energy': '0.5979729294776917', 'electron_affinity': '-0.6439394950866699', 'bde': '71.25036', 'bde_diff': '25.079239'}"
+C[C]1C#CCO1,91.35026913881302,"{'max_spin': '0.3695849', 'spin_buried_vol': '34.829514', 'ionization_energy': '-0.523400068283081', 'electron_affinity': '-1.7171118259429932', 'bde': '90.65642', 'bde_diff': '1.1538544'}"
+CC1N=CC1=C(C#N)N=[N],117.79885864257812,"{'max_spin': '0.6685238', 'spin_buried_vol': '26.225048', 'ionization_energy': '0.7874452471733093', 'electron_affinity': '-0.7184527516365051', 'bde': '67.8961', 'bde_diff': '11.647842'}"
+CN=C(N[O])NNC,80.07248908281326,"{'max_spin': '0.3773199', 'spin_buried_vol': '23.938484', 'ionization_energy': '1.655596375465393', 'electron_affinity': '-0.6285311579704285', 'bde': '71.057304', 'bde_diff': '8.432396'}"
+[O]N(O)C#CO,154.35341984246458,"{'max_spin': '0.47770643', 'spin_buried_vol': '29.756977', 'ionization_energy': '1.0618464946746826', 'electron_affinity': '-0.04064997285604477', 'bde': '72.08097', 'bde_diff': '-5.8542175'}"
+NC#CN(N)N[N]O,93.72517991065979,"{'max_spin': '0.73261917', 'spin_buried_vol': '30.356138', 'ionization_energy': '0.17299605906009674', 'electron_affinity': '-1.128971815109253', 'bde': '73.199394', 'bde_diff': '0.38407898'}"
+NC=Nn1on1C(=C1n2[c]nn21)C1C#C1,99.82297050952911,"{'max_spin': '0.2641021', 'spin_buried_vol': '39.84086', 'ionization_energy': '0.1824890524148941', 'electron_affinity': '-0.40025264024734497', 'bde': '109.46458', 'bde_diff': '-20.234573'}"
+C#CN[N]O,100.10827810423714,"{'max_spin': '0.6634325', 'spin_buried_vol': '26.635054', 'ionization_energy': '0.5747755169868469', 'electron_affinity': '-1.1379814147949219', 'bde': '75.81113', 'bde_diff': '-3.5116806'}"
+C=NC#CN[N]NO,99.02244807034731,"{'max_spin': '0.58227444', 'spin_buried_vol': '33.792583', 'ionization_energy': '-0.024595078080892563', 'electron_affinity': '-1.0884685516357422', 'bde': '69.270096', 'bde_diff': '-5.329994'}"
+[N]=NOC(=C=C=N)N(O)O,112.25169312953949,"{'max_spin': '0.70798665', 'spin_buried_vol': '22.651026', 'ionization_energy': '0.8218406438827515', 'electron_affinity': '-0.6581341624259949', 'bde': '72.37329', 'bde_diff': '1.5882034'}"
+NN=NC(C#C[N]O)OC12C#CC3=C(O1)N3C2=C1C#C1,135.18745958805084,"{'max_spin': '0.30746716', 'spin_buried_vol': '25.560818', 'ionization_energy': '0.7176787257194519', 'electron_affinity': '-0.007064349949359894', 'bde': '75.092514', 'bde_diff': '-3.7787018'}"
+NC=C(O)N[O],107.39395868778229,"{'max_spin': '0.3254506', 'spin_buried_vol': '23.666489', 'ionization_energy': '0.3365565538406372', 'electron_affinity': '-0.911142110824585', 'bde': '69.00564', 'bde_diff': '-10.202126'}"
+CN1[C](N)NN1N,50.69823181629181,"{'max_spin': '0.7908296', 'spin_buried_vol': '40.23971', 'ionization_energy': '-2.353240489959717', 'electron_affinity': '-1.8267406225204468', 'bde': '95.326866', 'bde_diff': '-17.688103'}"
+N#CN1C#CO[N]C(N)=C=NO1,103.15712535381319,"{'max_spin': '0.6516033', 'spin_buried_vol': '40.276493', 'ionization_energy': '1.746116042137146', 'electron_affinity': '0.345327228307724', 'bde': '77.87712', 'bde_diff': '10.483978'}"
+[CH]=NN1C#COOOOC(O)ON1C(C)(CC)ON=N,75.85764229297638,"{'max_spin': '0.6179609', 'spin_buried_vol': '31.755686', 'ionization_energy': '0.1563599407672882', 'electron_affinity': '-0.3268667757511139', 'bde': '104.35343', 'bde_diff': '-30.80973'}"
+[NH]OON1N=C(O)C2N=C2NNC2=C1N=C2NN,91.48063044888633,"{'max_spin': '0.58840454', 'spin_buried_vol': '23.58541', 'ionization_energy': '0.591610848903656', 'electron_affinity': '-0.7104837894439697', 'bde': '85.37654', 'bde_diff': '-22.42656'}"
+CC[C]1C(=O)OC(ON)=NN1C1=NC#C1,116.15383536475045,"{'max_spin': '0.3227836', 'spin_buried_vol': '27.506931', 'ionization_energy': '0.5806683897972107', 'electron_affinity': '-0.4901633560657501', 'bde': '83.882484', 'bde_diff': '2.2335129'}"
+[CH2]C(N)=COC1=Nn2c(C#N)c(C=C=O)n(c2=O)N1N,110.75373060362679,"{'max_spin': '0.27361017', 'spin_buried_vol': '41.439003', 'ionization_energy': '0.457955539226532', 'electron_affinity': '-0.982085645198822', 'bde': '86.93275', 'bde_diff': '-6.150566'}"
+C=C[CH]C(=C=N)C#N,107.43738729613169,"{'max_spin': '0.35908064', 'spin_buried_vol': '41.619278', 'ionization_energy': '0.3236028254032135', 'electron_affinity': '-0.7175469994544983', 'bde': '78.83647', 'bde_diff': '-9.656967'}"
+CC1=[C]O1,102.2762596181461,"{'max_spin': '0.3884824', 'spin_buried_vol': '25.507965', 'ionization_energy': '1.494104027748108', 'electron_affinity': '0.29463067650794983', 'bde': '78.31162', 'bde_diff': '8.46711'}"
+CC(O)C(=C(N=N)N[O])N(N)N,99.09974879026413,"{'max_spin': '0.35075107', 'spin_buried_vol': '41.637302', 'ionization_energy': '0.18351006507873535', 'electron_affinity': '-0.6611248254776001', 'bde': '68.79704', 'bde_diff': '0.38233948'}"
+COC1=C=C(C)N([O])N1,100.78084868192673,"{'max_spin': '0.32559457', 'spin_buried_vol': '42.060577', 'ionization_energy': '-0.5073829293251038', 'electron_affinity': '-1.0329104661941528', 'bde': '68.17066', 'bde_diff': '-8.113197'}"
+COON(C)C1(C#CO)[CH]C1C,96.33655287538255,"{'max_spin': '0.94261754', 'spin_buried_vol': '43.88572', 'ionization_energy': '0.6127626299858093', 'electron_affinity': '-0.7361482977867126', 'bde': '107.95372', 'bde_diff': '-39.093246'}"
+CN[N]NO,82.52443182468414,"{'max_spin': '0.72971314', 'spin_buried_vol': '33.65693', 'ionization_energy': '-0.6229655742645264', 'electron_affinity': '-1.6029284000396729', 'bde': '68.763916', 'bde_diff': '-3.4012375'}"
+C=C(N)C12N=C(N=[N])N1O2,94.85317730903625,"{'max_spin': '0.600119', 'spin_buried_vol': '24.859127', 'ionization_energy': '0.751375138759613', 'electron_affinity': '-1.1541732549667358', 'bde': '63.504482', 'bde_diff': '27.355976'}"
+OON1C#CON2N=CC1=C[CH]O2,105.422735865627,"{'max_spin': '0.235509', 'spin_buried_vol': '35.742065', 'ionization_energy': '0.32692378759384155', 'electron_affinity': '-0.586926281452179', 'bde': '73.04931', 'bde_diff': '0.0'}"
+C#C[N]OC=C,103.12210625410081,"{'max_spin': '0.4123396', 'spin_buried_vol': '33.300644', 'ionization_energy': '1.8916044235229492', 'electron_affinity': '-0.06837709248065948', 'bde': '79.216415', 'bde_diff': '31.143822'}"
+CON(O)C1=C2C#C[C](N(N)N=N)C2=C1,100.27392921277455,"{'max_spin': '0.26376846', 'spin_buried_vol': '37.727524', 'ionization_energy': '-0.06401609629392624', 'electron_affinity': '-0.6098082661628723', 'bde': '64.60145', 'bde_diff': '1.4598236'}"
+[O]N1C#CCO1,166.59824430942535,"{'max_spin': '0.37150878', 'spin_buried_vol': '35.173683', 'ionization_energy': '1.0106759071350098', 'electron_affinity': '-0.16182675957679749', 'bde': '70.95707', 'bde_diff': '23.976715'}"
+CC#C[N]N,116.83814404691967,"{'max_spin': '0.34994584', 'spin_buried_vol': '26.62662', 'ionization_energy': '0.5572312474250793', 'electron_affinity': '-1.1280510425567627', 'bde': '70.99337', 'bde_diff': '11.134346'}"
+CC1(C)[C]=NC1=O,98.08318328857422,"{'max_spin': '0.82756996', 'spin_buried_vol': '39.46168', 'ionization_energy': '1.5665051937103271', 'electron_affinity': '0.021355845034122467', 'bde': '107.27857', 'bde_diff': '-6.6805115'}"
+C#CC#CC(=[N])N=c1c2c3c(n(C4=C=N4)c12)C(=O)C#C3,130.8636221268347,"{'max_spin': '0.31859595', 'spin_buried_vol': '28.934973', 'ionization_energy': '1.0951206684112549', 'electron_affinity': '0.033321164548397064', 'bde': '95.15054', 'bde_diff': '33.660065'}"
+CN(O)[N]N,90.37522293840135,"{'max_spin': '0.65190285', 'spin_buried_vol': '33.002274', 'ionization_energy': '-0.6259642839431763', 'electron_affinity': '-1.648999810218811', 'bde': '72.44199', 'bde_diff': '-2.2390442'}"
+C#CN(N)[O],149.41803683553422,"{'max_spin': '0.42269862', 'spin_buried_vol': '26.386074', 'ionization_energy': '1.1377756595611572', 'electron_affinity': '-0.26764363050460815', 'bde': '75.77516', 'bde_diff': '7.6107483'}"
+C#CC(=C)C(N)=C[NH],123.84648650884628,"{'max_spin': '0.25862172', 'spin_buried_vol': '36.777573', 'ionization_energy': '0.0831066444516182', 'electron_affinity': '-1.1396021842956543', 'bde': '71.434235', 'bde_diff': '0.0'}"
+NO[N]C1=CC#C1,155.7386311633246,"{'max_spin': '0.30249155', 'spin_buried_vol': '35.26071', 'ionization_energy': '0.746496856212616', 'electron_affinity': '-0.5177100300788879', 'bde': '73.26352', 'bde_diff': '13.156128'}"
+CNNN([O])CO,94.6942368064608,"{'max_spin': '0.4673149', 'spin_buried_vol': '41.422264', 'ionization_energy': '0.26869285106658936', 'electron_affinity': '-0.6013813018798828', 'bde': '70.351555', 'bde_diff': '0.40755463'}"
+N=N[N]C#COON,91.1740671992302,"{'max_spin': '0.27440634', 'spin_buried_vol': '29.894384', 'ionization_energy': '0.9639297127723694', 'electron_affinity': '0.537861168384552', 'bde': '86.07622', 'bde_diff': '-12.526291'}"
+C[C]1ON(N=N)C#COC23OC(=O)C1(O2)C1=C3C#C1,95.49993504796709,"{'max_spin': '0.58707327', 'spin_buried_vol': '51.40635', 'ionization_energy': '0.43442049622535706', 'electron_affinity': '-0.497469037771225', 'bde': '94.80545', 'bde_diff': '-18.362694'}"
+CN(C#CN(O)O)N=NN(N)[O],114.90748943601335,"{'max_spin': '0.38839722', 'spin_buried_vol': '30.645815', 'ionization_energy': '0.45884716510772705', 'electron_affinity': '-0.4542081654071808', 'bde': '73.730446', 'bde_diff': '-1.8739624'}"
+C=C([N]O)N=O,101.33783566951753,"{'max_spin': '0.32769996', 'spin_buried_vol': '32.879265', 'ionization_energy': '2.04905366897583', 'electron_affinity': '-0.3106592297554016', 'bde': '80.70838', 'bde_diff': '-8.785522'}"
+CC(=C=[N])C1=CN2OC(C=CO)(O2)N1O,146.75446908814564,"{'max_spin': '0.56981105', 'spin_buried_vol': '49.30281', 'ionization_energy': '0.7231023907661438', 'electron_affinity': '-0.5452956557273865', 'bde': '61.545418', 'bde_diff': '4.118881'}"
+C=C(N)N=[N],64.36787366867065,"{'max_spin': '0.69102025', 'spin_buried_vol': '23.918886', 'ionization_energy': '-0.10010244697332382', 'electron_affinity': '-1.9327651262283325', 'bde': '68.790375', 'bde_diff': '24.128159'}"
+[NH]OOOOC1=C=NN(N2C(=C=C=C=O)OC23OO3)O1,87.82918047904968,"{'max_spin': '0.27047694', 'spin_buried_vol': '26.353027', 'ionization_energy': '1.6925376653671265', 'electron_affinity': '-0.2708651125431061', 'bde': '85.64273', 'bde_diff': '0.0'}"
+CC1N[N]N(C)C1=C=O,114.83467078208923,"{'max_spin': '0.4868251', 'spin_buried_vol': '39.175926', 'ionization_energy': '-0.6065092086791992', 'electron_affinity': '-1.8343901634216309', 'bde': '66.55968', 'bde_diff': '10.620987'}"
+C=C(N)C([N]N)=C(N)O,119.39763659238818,"{'max_spin': '0.38983932', 'spin_buried_vol': '41.797794', 'ionization_energy': '-0.7056016325950623', 'electron_affinity': '-1.970683217048645', 'bde': '77.442184', 'bde_diff': '-16.97646'}"
+N#Cn1c2c(oc1=O)OOC(C=NN([O])O)=C2,163.4662414108004,"{'max_spin': '0.31894693', 'spin_buried_vol': '33.569935', 'ionization_energy': '0.9140018224716187', 'electron_affinity': '-0.16387227177619934', 'bde': '69.9536', 'bde_diff': '0.0'}"
+C#Cn1c#cc[c]1,67.17369102580207,"{'max_spin': '0.5462694', 'spin_buried_vol': '38.174644', 'ionization_energy': '1.3319295644760132', 'electron_affinity': '0.3896794021129608', 'bde': '119.256714', 'bde_diff': '-2.4859848'}"
+O=C=C(C#CN(O)O)[N]O,140.8568959917341,"{'max_spin': '0.55065674', 'spin_buried_vol': '33.039696', 'ionization_energy': '0.7007213830947876', 'electron_affinity': '-0.5200663208961487', 'bde': '76.55879', 'bde_diff': '-6.2447205'}"
+COC1OC[CH]C1=NC=N,92.99459607260567,"{'max_spin': '0.57648283', 'spin_buried_vol': '41.05172', 'ionization_energy': '1.4557713270187378', 'electron_affinity': '-0.3070698380470276', 'bde': '85.10317', 'bde_diff': '-9.248169'}"
+O=C[N]O,47.04077970981598,"{'max_spin': '0.5718195', 'spin_buried_vol': '25.631754', 'ionization_energy': '2.53122878074646', 'electron_affinity': '0.6937997341156006', 'bde': '85.086914', 'bde_diff': '-10.15686'}"
+N#CC1=C2[N]C3=C2CC1=CO3,155.65418154426982,"{'max_spin': '0.29352582', 'spin_buried_vol': '36.008095', 'ionization_energy': '1.121694564819336', 'electron_affinity': '0.07347176969051361', 'bde': '62.20421', 'bde_diff': '11.015923'}"
+[O]NC1=C(NO)C#C1,95.1822493331773,"{'max_spin': '0.25551906', 'spin_buried_vol': '31.686983', 'ionization_energy': '0.017120573669672012', 'electron_affinity': '-0.6048019528388977', 'bde': '67.15197', 'bde_diff': '0.0'}"
+NC=C1N(O)OC12[C]=CNOC#C2,131.42085921764374,"{'max_spin': '0.77241236', 'spin_buried_vol': '45.041477', 'ionization_energy': '1.0625574588775635', 'electron_affinity': '-0.10898255556821823', 'bde': '110.44387', 'bde_diff': '-41.535393'}"
+CC1=NON(C#N)OC(=O)[CH]N1,161.88912600278854,"{'max_spin': '0.39484516', 'spin_buried_vol': '37.90531', 'ionization_energy': '0.9442617297172546', 'electron_affinity': '-0.22209599614143372', 'bde': '78.339714', 'bde_diff': '0.0'}"
+CN([O])OC#CC12ON1OC1=C=C(C#N)OC2=N1,138.4119118047612,"{'max_spin': '0.35605633', 'spin_buried_vol': '31.591019', 'ionization_energy': '1.40412175655365', 'electron_affinity': '0.08684537559747696', 'bde': '73.917', 'bde_diff': '25.107338'}"
+NNC(=O)N[O],99.06946301460266,"{'max_spin': '0.49606454', 'spin_buried_vol': '23.87269', 'ionization_energy': '2.09478497505188', 'electron_affinity': '-0.2565295696258545', 'bde': '71.86622', 'bde_diff': '10.492012'}"
+C=C=CC(C#N)=C(O)[N]C,135.69674361603603,"{'max_spin': '0.30707425', 'spin_buried_vol': '47.995583', 'ionization_energy': '1.7082875967025757', 'electron_affinity': '0.23691204190254211', 'bde': '78.13074', 'bde_diff': '-12.281288'}"
+C=C(C)[N]O,75.35832106215614,"{'max_spin': '0.4853212', 'spin_buried_vol': '30.131561', 'ionization_energy': '1.3140720129013062', 'electron_affinity': '-0.7830467224121094', 'bde': '78.20938', 'bde_diff': '-8.860359'}"
+[C]1=NNC2=NC#CN(O2)C12C#C2,137.116664777909,"{'max_spin': '0.34529087', 'spin_buried_vol': '39.01189', 'ionization_energy': '0.97279292345047', 'electron_affinity': '-0.053987376391887665', 'bde': '107.78623', 'bde_diff': '-11.6282425'}"
+C=CNNN(C)c1c2c#cc(=NO)[nH]n(C#N)n1O[N]2,166.34652009393488,"{'max_spin': '0.35768223', 'spin_buried_vol': '39.965996', 'ionization_energy': '1.0020623207092285', 'electron_affinity': '-0.06107427924871445', 'bde': '68.59135', 'bde_diff': '3.9526825'}"
+N=NN([O])C#CNN,110.05048855713437,"{'max_spin': '0.54522663', 'spin_buried_vol': '30.181976', 'ionization_energy': '1.090357780456543', 'electron_affinity': '0.19771301746368408', 'bde': '78.22939', 'bde_diff': '-6.533661'}"
+[O]NOC#CNO,152.37069487571716,"{'max_spin': '0.47461808', 'spin_buried_vol': '26.101599', 'ionization_energy': '0.9420938491821289', 'electron_affinity': '-0.24033251404762268', 'bde': '74.41416', 'bde_diff': '-2.208107'}"
+CC(C1=NN1)=C(N)[O],145.54958069324493,"{'max_spin': '0.4529261', 'spin_buried_vol': '47.21537', 'ionization_energy': '1.4794925451278687', 'electron_affinity': '-0.06396657973527908', 'bde': '62.26147', 'bde_diff': '8.520649'}"
+O=C=C=N[N]O,128.4576988156353,"{'max_spin': '0.6529787', 'spin_buried_vol': '26.23445', 'ionization_energy': '1.0288316011428833', 'electron_affinity': '-0.06312134116888046', 'bde': '79.994644', 'bde_diff': '-8.781105'}"
+CON(C=O)[N]NN(O)O,91.43298212971006,"{'max_spin': '0.72401726', 'spin_buried_vol': '44.08825', 'ionization_energy': '0.3464255630970001', 'electron_affinity': '-0.5484547019004822', 'bde': '73.73212', 'bde_diff': '-1.406395'}"
+C#Cn1n(C)n1[O],142.36929525754283,"{'max_spin': '0.47911927', 'spin_buried_vol': '43.84472', 'ionization_energy': '0.9751108884811401', 'electron_affinity': '-0.012856122106313705', 'bde': '80.32806', 'bde_diff': '14.587448'}"
+NC12C#CC1(O)[CH]2,75.99622197662082,"{'max_spin': '0.51776457', 'spin_buried_vol': '36.713516', 'ionization_energy': '0.1802901029586792', 'electron_affinity': '-0.4750712811946869', 'bde': '106.78808', 'bde_diff': '-19.387337'}"
+NN(N)N1C2=c3c#cn4c3=C=C([CH]N1O4)OC2=O,98.65794120516097,"{'max_spin': '0.31235003', 'spin_buried_vol': '42.509407', 'ionization_energy': '0.09250388294458389', 'electron_affinity': '-0.4135169982910156', 'bde': '84.00176', 'bde_diff': '-1.9947128'}"
+[O]C=CN1C#C1,125.90140657765525,"{'max_spin': '0.44190857', 'spin_buried_vol': '35.830307', 'ionization_energy': '0.49688759446144104', 'electron_affinity': '-0.17187532782554626', 'bde': '72.648834', 'bde_diff': '32.72841'}"
+CC1[C]=C1,124.38894765504769,"{'max_spin': '0.5009009', 'spin_buried_vol': '29.494465', 'ionization_energy': '1.0204485654830933', 'electron_affinity': '-0.04898703843355179', 'bde': '107.4141', 'bde_diff': '-10.571381'}"
+C=NN1C2OC([N]CC)=CN2N(C#COC)N1C(=O)O,118.8879587990897,"{'max_spin': '0.35858154', 'spin_buried_vol': '45.43514', 'ionization_energy': '0.3403129279613495', 'electron_affinity': '-0.46376895904541016', 'bde': '72.7077', 'bde_diff': '18.345238'}"
+C[N]OC(=O)C(C#CN1OC2=CC23N=C3O1)=NC(=O)O,104.66587948799133,"{'max_spin': '0.5826', 'spin_buried_vol': '33.79588', 'ionization_energy': '1.3333494663238525', 'electron_affinity': '0.07053341716527939', 'bde': '87.638824', 'bde_diff': '7.796898'}"
+[CH]=C=C1C#COC(=C2C(=O)N(N)ON2N)C(=O)N1C=C,130.11787048620837,"{'max_spin': '0.2651187', 'spin_buried_vol': '47.72668', 'ionization_energy': '0.8861395120620728', 'electron_affinity': '0.12396017462015152', 'bde': '85.05977', 'bde_diff': '-3.6660156'}"
+C[N]C12C(=NC)C1=NC2O,107.93353114596434,"{'max_spin': '0.66350675', 'spin_buried_vol': '40.05639', 'ionization_energy': '0.798912763595581', 'electron_affinity': '-0.09424371272325516', 'bde': '92.09013', 'bde_diff': '-5.163887'}"
+O=C(CO)[N]O,67.47503619534628,"{'max_spin': '0.5818014', 'spin_buried_vol': '31.851057', 'ionization_energy': '2.3532519340515137', 'electron_affinity': '0.6739163994789124', 'bde': '84.34088', 'bde_diff': '-8.850693'}"
+[O]N=NC12N=C1C(OO)=C(NO)O2,84.287166595459,"{'max_spin': '0.5395098', 'spin_buried_vol': '35.05085', 'ionization_energy': '1.057336688041687', 'electron_affinity': '0.316812127828598', 'bde': '83.010185', 'bde_diff': '-23.608479'}"
+C[N]C(CN(N=C1OON=NC1=C1n2on21)NN)N=N,152.3863645195961,"{'max_spin': '0.3132386', 'spin_buried_vol': '43.048294', 'ionization_energy': '0.9047794342041016', 'electron_affinity': '-0.21223434805870056', 'bde': '98.15864', 'bde_diff': '-35.808773'}"
+C=C1[C]2C#CCC1=C2,104.82287721123014,"{'max_spin': '0.3051425', 'spin_buried_vol': '43.268215', 'ionization_energy': '0.40024334192276', 'electron_affinity': '-0.7444763779640198', 'bde': '87.61515', 'bde_diff': '-8.658127'}"
+N#CC1=C(ON(O)N[NH])CCC1N,99.32435757773264,"{'max_spin': '0.7212733', 'spin_buried_vol': '25.035757', 'ionization_energy': '0.5603164434432983', 'electron_affinity': '-0.7938045263290405', 'bde': '78.96272', 'bde_diff': '-4.6208267'}"
+NC1=[C]C(C#CO)=C1,116.40609691824231,"{'max_spin': '0.3430174', 'spin_buried_vol': '39.330536', 'ionization_energy': '0.5627800226211548', 'electron_affinity': '-0.05132993310689926', 'bde': '102.750175', 'bde_diff': '-37.445877'}"
+NOC1C2OOC34OC(=C=C3C#CC4=C=NO[C]=O)N12,118.43167722225189,"{'max_spin': '0.53482753', 'spin_buried_vol': '45.173054', 'ionization_energy': '0.787495493888855', 'electron_affinity': '0.034008391201496124', 'bde': '99.39185', 'bde_diff': '-15.868126'}"
+C#CCC1CC1=CN[N]O,92.65446770191193,"{'max_spin': '0.71697515', 'spin_buried_vol': '28.503225', 'ionization_energy': '0.06456007808446884', 'electron_affinity': '-1.4670968055725098', 'bde': '72.56116', 'bde_diff': '-1.0591812'}"
+NC#C[N]NN,86.41136890649796,"{'max_spin': '0.42847726', 'spin_buried_vol': '32.83523', 'ionization_energy': '-0.09857933968305588', 'electron_affinity': '-0.9422720074653625', 'bde': '65.46153', 'bde_diff': '6.6963425'}"
+CC(C)N(NN)N[N]O,100.87290060520172,"{'max_spin': '0.7381918', 'spin_buried_vol': '37.78249', 'ionization_energy': '-0.07469180971384048', 'electron_affinity': '-1.3378783464431763', 'bde': '72.66115', 'bde_diff': '-2.1529922'}"
+O[N]N1NON1C#CNO,105.82951979126248,"{'max_spin': '0.70790607', 'spin_buried_vol': '30.853817', 'ionization_energy': '0.4801293909549713', 'electron_affinity': '-0.6719117164611816', 'bde': '76.46832', 'bde_diff': '-5.7985687'}"
+[CH2]OOC12C#CC(=C1ONN)OC=C(OO)C#CC2=O,123.72041114739008,"{'max_spin': '0.29914337', 'spin_buried_vol': '42.34375', 'ionization_energy': '0.5824490785598755', 'electron_affinity': '-0.6848630309104919', 'bde': '96.797676', 'bde_diff': '-21.602058'}"
+C#C[C](C)C(N)=C=C,142.94631531408857,"{'max_spin': '0.4695218', 'spin_buried_vol': '47.08747', 'ionization_energy': '0.6106252074241638', 'electron_affinity': '-0.7332087159156799', 'bde': '78.00474', 'bde_diff': '8.5383835'}"
+COC#CC1=NN(C#N)C2=C3C(=C=NC([O])=O)OOC132,59.25907051563263,"{'max_spin': '0.325324', 'spin_buried_vol': '25.52527', 'ionization_energy': '1.8422776460647583', 'electron_affinity': '1.4390192031860352', 'bde': '114.28182', 'bde_diff': '-15.060364'}"
+[CH]=C=C1C(C)C12C#CC#C2,131.0783877032144,"{'max_spin': '0.32655817', 'spin_buried_vol': '43.33217', 'ionization_energy': '0.8051719069480896', 'electron_affinity': '-0.5786414742469788', 'bde': '90.24254', 'bde_diff': '0.0'}"
+[O]NOC#CN1C#C1,124.3639473574502,"{'max_spin': '0.27194896', 'spin_buried_vol': '32.187172', 'ionization_energy': '0.4372260868549347', 'electron_affinity': '-0.33183255791664124', 'bde': '74.41416', 'bde_diff': '5.76342'}"
+C=NN([O])C(=C)C(O)O,150.75462056909288,"{'max_spin': '0.34193116', 'spin_buried_vol': '38.52763', 'ionization_energy': '1.2763135433197021', 'electron_affinity': '-0.29312074184417725', 'bde': '76.346436', 'bde_diff': '-0.7568588'}"
+NNC#CN(N)[O],148.2999887210982,"{'max_spin': '0.38854274', 'spin_buried_vol': '31.202307', 'ionization_energy': '0.6308490037918091', 'electron_affinity': '-0.360049307346344', 'bde': '75.17776', 'bde_diff': '-4.3525925'}"
+N#CN([O])C#CNN,76.5496084690094,"{'max_spin': '0.50793636', 'spin_buried_vol': '26.946426', 'ionization_energy': '1.4908913373947144', 'electron_affinity': '0.3479306399822235', 'bde': '83.87139', 'bde_diff': '-11.308258'}"
+N=C=C=C(C=N)[N]CC=O,110.54200164760861,"{'max_spin': '0.49685726', 'spin_buried_vol': '43.322666', 'ionization_energy': '1.7407528162002563', 'electron_affinity': '0.11478676646947861', 'bde': '88.28711', 'bde_diff': '-13.502518'}"
+[O]NC1=NC#C1,165.13620388507843,"{'max_spin': '0.25789016', 'spin_buried_vol': '28.030712', 'ionization_energy': '0.9341749548912048', 'electron_affinity': '-0.37565338611602783', 'bde': '74.50587', 'bde_diff': '-0.0018234253'}"
+ONC1=N[N]1,127.95809446062358,"{'max_spin': '0.528607', 'spin_buried_vol': '25.007433', 'ionization_energy': '1.2757772207260132', 'electron_affinity': '-0.2728743851184845', 'bde': '72.290596', 'bde_diff': '0.42371368'}"
+CC(=N)N=NC(=O)N1N=NC1=NC1=[C]O1,76.72578406333925,"{'max_spin': '0.4701854', 'spin_buried_vol': '26.411669', 'ionization_energy': '1.5055930614471436', 'electron_affinity': '0.6796374917030334', 'bde': '76.98043', 'bde_diff': '18.014725'}"
+C1#CC23C#CC(=NC4=C(O2)C(=N[CH]4)OOO1)O3,105.6241717338562,"{'max_spin': '0.7084296', 'spin_buried_vol': '41.04565', 'ionization_energy': '1.6577686071395874', 'electron_affinity': '0.4566236138343811', 'bde': '71.38295', 'bde_diff': '0.0'}"
+C=N[N]C#CC#N,86.44282951525281,"{'max_spin': '0.21184257', 'spin_buried_vol': '31.90063', 'ionization_energy': '1.1948918104171753', 'electron_affinity': '0.6530026793479919', 'bde': '82.776794', 'bde_diff': '21.07331'}"
+C=C1[N]N(C)N(N=N)N(O)CC1C,116.73252183198929,"{'max_spin': '0.32274184', 'spin_buried_vol': '32.869614', 'ionization_energy': '0.10957572609186172', 'electron_affinity': '-1.1228997707366943', 'bde': '72.05629', 'bde_diff': '3.499588'}"
+C=C1C([N]O)C1(O)CO,112.79346396241871,"{'max_spin': '0.6421004', 'spin_buried_vol': '36.981834', 'ionization_energy': '0.853245198726654', 'electron_affinity': '-0.8176946043968201', 'bde': '78.719185', 'bde_diff': '-6.9976807'}"
+[CH]=NOC1(C(=O)ON=O)C2=C(C#CC#N)C(ON=O)=C21,83.89237487316132,"{'max_spin': '0.3220988', 'spin_buried_vol': '24.997314', 'ionization_energy': '0.879623532295227', 'electron_affinity': '0.6321299076080322', 'bde': '107.701775', 'bde_diff': '0.0'}"
+C=C=C1N(N2OC2=C=NC(=N[NH])C2(CN)OO2)C12OO2,122.94187365259442,"{'max_spin': '0.39694756', 'spin_buried_vol': '29.30467', 'ionization_energy': '0.7661982178688049', 'electron_affinity': '-0.24299120903015137', 'bde': '84.547165', 'bde_diff': '0.0'}"
+OC[N]C1=C(OO)N2C#COC=C=C12,164.67475581169128,"{'max_spin': '0.35567343', 'spin_buried_vol': '46.466072', 'ionization_energy': '0.8219794034957886', 'electron_affinity': '-0.3258213400840759', 'bde': '80.40204', 'bde_diff': '4.657112'}"
+CCN([O])C(=O)C#N,82.82577872276308,"{'max_spin': '0.5303613', 'spin_buried_vol': '36.33934', 'ionization_energy': '2.201484441757202', 'electron_affinity': '0.3607657849788666', 'bde': '77.1988', 'bde_diff': '12.944626'}"
+[CH2]N1N2N(C3=NN=C3N(N=O)C(C)=O)N3N=C4OC41N32,67.3816847205162,"{'max_spin': '0.57511735', 'spin_buried_vol': '32.51118', 'ionization_energy': '0.26604077219963074', 'electron_affinity': '-0.4894872009754181', 'bde': '96.04357', 'bde_diff': '0.0'}"
+C=CON1C(C)=C=C(O)C1=C=C(C)[O],100.16461487327305,"{'max_spin': '0.6574119', 'spin_buried_vol': '43.430843', 'ionization_energy': '0.4698394238948822', 'electron_affinity': '-0.05875434726476669', 'bde': '81.91044', 'bde_diff': '-8.549065'}"
+C1=C2OC[C](O1)O2,76.00010740756989,"{'max_spin': '0.7551834', 'spin_buried_vol': '38.759277', 'ionization_energy': '0.3063962757587433', 'electron_affinity': '-0.8429632782936096', 'bde': '99.00085', 'bde_diff': '-4.1271057'}"
+NC([N]NO)=NO,102.57089495658876,"{'max_spin': '0.35189593', 'spin_buried_vol': '38.272896', 'ionization_energy': '0.2882135212421417', 'electron_affinity': '-0.3702550232410431', 'bde': '81.495255', 'bde_diff': '-9.657265'}"
+N[N]C1=C2OC23C=C1C3=O,153.70229744911194,"{'max_spin': '0.5025033', 'spin_buried_vol': '41.34377', 'ionization_energy': '0.7739132642745972', 'electron_affinity': '-0.3614364266395569', 'bde': '59.99565', 'bde_diff': '18.090256'}"
+NON(O)[N]N1C2=C(C#C2)OCN(O)N1OO,101.11201262474061,"{'max_spin': '0.24325573', 'spin_buried_vol': '49.70163', 'ionization_energy': '-0.015603598207235336', 'electron_affinity': '-0.6884543895721436', 'bde': '79.71382', 'bde_diff': '-0.9054718'}"
+O=CC=C1[N]N1c1c2on1NN=C2,125.8757312808718,"{'max_spin': '0.5822716', 'spin_buried_vol': '41.30598', 'ionization_energy': '0.6112992167472839', 'electron_affinity': '-0.08917079120874405', 'bde': '79.53109', 'bde_diff': '9.925903'}"
+CC1OCN(O)C1=NC#C[O],120.69280309336526,"{'max_spin': '0.45017612', 'spin_buried_vol': '34.137993', 'ionization_energy': '1.175034761428833', 'electron_affinity': '0.1850920021533966', 'bde': '61.56508', 'bde_diff': '14.810005'}"
+NC([O])=C=CO,141.8457987925836,"{'max_spin': '0.41042566', 'spin_buried_vol': '38.21353', 'ionization_energy': '1.530761957168579', 'electron_affinity': '0.09123352915048599', 'bde': '71.07081', 'bde_diff': '11.586845'}"
+CC(C)=N[O],109.26411837339401,"{'max_spin': '0.46568647', 'spin_buried_vol': '24.359283', 'ionization_energy': '1.2634453773498535', 'electron_affinity': '-0.16700449585914612', 'bde': '82.670166', 'bde_diff': '6.3689346'}"
+C#CC12C3=NON1C([O])=C2N3NO,125.3763131030968,"{'max_spin': '0.19216417', 'spin_buried_vol': '53.365143', 'ionization_energy': '1.1850391626358032', 'electron_affinity': '0.6605255007743835', 'bde': '61.337715', 'bde_diff': '11.342079'}"
+CNC(=C=[N])C1(O)OC1=C1C=NC1=O,136.39844677277972,"{'max_spin': '0.41550985', 'spin_buried_vol': '51.116924', 'ionization_energy': '0.5467244386672974', 'electron_affinity': '0.020580485463142395', 'bde': '60.28022', 'bde_diff': '29.742332'}"
+COC#C[N]N,108.92190623283386,"{'max_spin': '0.35308325', 'spin_buried_vol': '26.576069', 'ionization_energy': '0.2975512146949768', 'electron_affinity': '-0.8656977415084839', 'bde': '71.24654', 'bde_diff': '10.72068'}"
+N[N]C#CN(O)O,91.44250626223428,"{'max_spin': '0.34505674', 'spin_buried_vol': '22.40204', 'ionization_energy': '0.25187399983406067', 'electron_affinity': '-0.7368634939193726', 'bde': '71.430435', 'bde_diff': '0.56598663'}"
+CN(N[O])C(N)=C=NN=O,104.89047114338193,"{'max_spin': '0.39433506', 'spin_buried_vol': '38.385086', 'ionization_energy': '0.1875605583190918', 'electron_affinity': '-0.8005127310752869', 'bde': '72.65111', 'bde_diff': '0.6225891'}"
+C=C1C=CC(OC#CC#N)O[N]1,81.25696617364885,"{'max_spin': '0.45199725', 'spin_buried_vol': '29.937742', 'ionization_energy': '1.4089409112930298', 'electron_affinity': '-0.7653951048851013', 'bde': '76.95491', 'bde_diff': '2.2026367'}"
+N#CC1=NOOC1(N=O)OON[O],109.19918215274811,"{'max_spin': '0.4204108', 'spin_buried_vol': '30.219723', 'ionization_energy': '1.8878121376037598', 'electron_affinity': '0.05255495756864548', 'bde': '73.40798', 'bde_diff': '3.0257874'}"
+[O]C#CNNO,125.0838042327336,"{'max_spin': '0.44099528', 'spin_buried_vol': '34.455276', 'ionization_energy': '0.866851806640625', 'electron_affinity': '0.1983359456062317', 'bde': '65.01452', 'bde_diff': '6.1372604'}"
+C[N]C(C)=CN,116.38650804758072,"{'max_spin': '0.38878557', 'spin_buried_vol': '35.825787', 'ionization_energy': '-0.35005784034729004', 'electron_affinity': '-1.507599115371704', 'bde': '74.91849', 'bde_diff': '1.0482635'}"
+O=NC1=C=C(O)OC12C#CN2C(=O)CC=[C]O,117.29597273043223,"{'max_spin': '0.42508182', 'spin_buried_vol': '44.28927', 'ionization_energy': '0.5631007552146912', 'electron_affinity': '-0.011552676558494568', 'bde': '107.78661', 'bde_diff': '-46.563583'}"
+C=[C]C=C1C#Cc2c1n1c(=O)n2OO1,150.9052767413003,"{'max_spin': '0.2612408', 'spin_buried_vol': '43.39244', 'ionization_energy': '0.798682689666748', 'electron_affinity': '-0.2766828238964081', 'bde': '98.526794', 'bde_diff': '10.333321'}"
+NNNC(=C=O)[N]O,106.48940484864373,"{'max_spin': '0.48449016', 'spin_buried_vol': '33.481964', 'ionization_energy': '0.5196753740310669', 'electron_affinity': '-0.9732329845428467', 'bde': '81.3003', 'bde_diff': '-11.370865'}"
+C#CONN([NH])C1=NC(=C)ON1C,111.90194725990295,"{'max_spin': '0.5281805', 'spin_buried_vol': '34.942284', 'ionization_energy': '0.7684531807899475', 'electron_affinity': '-0.5852255821228027', 'bde': '84.07373', 'bde_diff': '0.0'}"
+NC#CN([O])NN,141.07089288745607,"{'max_spin': '0.43760842', 'spin_buried_vol': '36.803505', 'ionization_energy': '0.6466479897499084', 'electron_affinity': '-0.2473982274532318', 'bde': '75.3938', 'bde_diff': '-0.16412354'}"
+CN(C#N)N[O],115.86784613132475,"{'max_spin': '0.47285613', 'spin_buried_vol': '33.83441', 'ionization_energy': '1.6172863245010376', 'electron_affinity': '-0.14640209078788757', 'bde': '73.642235', 'bde_diff': '4.161133'}"
+C1#C[N]NC1,118.32890164852142,"{'max_spin': '0.2984708', 'spin_buried_vol': '33.25244', 'ionization_energy': '-0.01787632331252098', 'electron_affinity': '-1.4360442161560059', 'bde': '73.58836', 'bde_diff': '1.0338593'}"
+CNN[N]N,82.89267950398582,"{'max_spin': '0.7320558', 'spin_buried_vol': '32.480865', 'ionization_energy': '-0.8083991408348083', 'electron_affinity': '-1.8038687705993652', 'bde': '65.786514', 'bde_diff': '3.5557861'}"
+CC(O)C1=C([N]O)C12OO2,152.267881495612,"{'max_spin': '0.51156807', 'spin_buried_vol': '48.480293', 'ionization_energy': '1.275917410850525', 'electron_affinity': '0.017955489456653595', 'bde': '75.30851', 'bde_diff': '-4.2882233'}"
+C=CC1=C(C=N)C([N]N)=C1,107.0831909775734,"{'max_spin': '0.28033277', 'spin_buried_vol': '40.39011', 'ionization_energy': '0.43662405014038086', 'electron_affinity': '-0.7281221151351929', 'bde': '54.44091', 'bde_diff': '23.383972'}"
+CC1OC(C)(C2=C=C(N(C)O[O])C(=C=O)C=N2)OC1=O,127.66123456614359,"{'max_spin': '0.4631588', 'spin_buried_vol': '34.911747', 'ionization_energy': '1.1697227954864502', 'electron_affinity': '-0.15458354353904724', 'bde': '83.28975', 'bde_diff': '2.0184479'}"
+C#CN1NN([O])N1,149.241995538984,"{'max_spin': '0.50947267', 'spin_buried_vol': '25.075306', 'ionization_energy': '0.801426351070404', 'electron_affinity': '-0.3118833303451538', 'bde': '75.16088', 'bde_diff': '-2.0933456'}"
+CC1(N(C#CO)N[O])NNO1,167.44155142136984,"{'max_spin': '0.38723975', 'spin_buried_vol': '40.13986', 'ionization_energy': '0.7463279962539673', 'electron_affinity': '-0.4144723117351532', 'bde': '73.70584', 'bde_diff': '-9.34848'}"
+N#COC(ONOON(N=N)NOO)=C(N=N[NH])NO,80.41345883267266,"{'max_spin': '0.4716914', 'spin_buried_vol': '22.069403', 'ionization_energy': '0.5033279657363892', 'electron_affinity': '0.13866078853607178', 'bde': '90.91291', 'bde_diff': '-20.8208'}"
+[NH]C12C(=O)n3c(=O)on3C1(C=NOC=N)OOC21C#C1,87.44047132560185,"{'max_spin': '0.39008573', 'spin_buried_vol': '41.191727', 'ionization_energy': '1.416637659072876', 'electron_affinity': '0.3862760365009308', 'bde': '102.67505', 'bde_diff': '-4.0719147'}"
+COC=C=N[C]=C1OC(N)N2OON2C#CC1=C=O,89.11147284507751,"{'max_spin': '0.5877677', 'spin_buried_vol': '43.49986', 'ionization_energy': '0.1337732970714569', 'electron_affinity': '-0.3057200014591217', 'bde': '107.90976', 'bde_diff': '-18.954025'}"
+C=C1ON=C1[O],68.40521132946014,"{'max_spin': '0.7048884', 'spin_buried_vol': '28.649632', 'ionization_energy': '2.8380329608917236', 'electron_affinity': '1.3646262884140015', 'bde': '86.79084', 'bde_diff': '25.788757'}"
+C=C(N[O])NC(=NN=N)NO,135.537269447531,"{'max_spin': '0.46348062', 'spin_buried_vol': '26.643955', 'ionization_energy': '0.798213541507721', 'electron_affinity': '-0.5507047772407532', 'bde': '74.86162', 'bde_diff': '-5.3249817'}"
+C[N]C#CN(N)N,97.27644650425232,"{'max_spin': '0.49303025', 'spin_buried_vol': '29.591946', 'ionization_energy': '0.2594924569129944', 'electron_affinity': '-0.4451238214969635', 'bde': '76.944954', 'bde_diff': '4.8756866'}"
+[O]NN=c1cc1,138.33969008922577,"{'max_spin': '0.40176165', 'spin_buried_vol': '21.871597', 'ionization_energy': '0.733230710029602', 'electron_affinity': '-0.5088090300559998', 'bde': '72.25489', 'bde_diff': '8.725868'}"
+C=CN([O])N(C#N)C(C)=O,143.67129207721777,"{'max_spin': '0.36175618', 'spin_buried_vol': '40.995655', 'ionization_energy': '1.6890112161636353', 'electron_affinity': '0.06613671034574509', 'bde': '72.23913', 'bde_diff': '24.988907'}"
+[NH]C1=C=NOC1NNN,90.16401670660292,"{'max_spin': '0.66999847', 'spin_buried_vol': '36.974266', 'ionization_energy': '1.807590126991272', 'electron_affinity': '0.2006416916847229', 'bde': '82.85637', 'bde_diff': '-11.654343'}"
+CN=C1OOC2=C=NN([O])N(C#C2)N1N(O)C(C)OC,131.5237517271723,"{'max_spin': '0.53277993', 'spin_buried_vol': '38.578857', 'ionization_energy': '1.3376154899597168', 'electron_affinity': '0.13388368487358093', 'bde': '76.432396', 'bde_diff': '-0.36582947'}"
+CC1=C[N]N2C3C#CN1N(NC#CN=O)N32,137.08275258541107,"{'max_spin': '0.14875823', 'spin_buried_vol': '19.520664', 'ionization_energy': '0.6263242959976196', 'electron_affinity': '-0.25386860966682434', 'bde': '68.80832', 'bde_diff': '-3.9914093'}"
+O[N]C#CCNO,101.69388633966446,"{'max_spin': '0.48060367', 'spin_buried_vol': '25.72407', 'ionization_energy': '1.6470845937728882', 'electron_affinity': '-0.3001900315284729', 'bde': '73.01142', 'bde_diff': '-1.740654'}"
+C=CC(C)(C)N=C1C2=[C]N=NC21C#N,71.17326807975769,"{'max_spin': '0.765061', 'spin_buried_vol': '34.42632', 'ionization_energy': '1.9903755187988281', 'electron_affinity': '0.7406651377677917', 'bde': '118.09816', 'bde_diff': '-16.86242'}"
+N#C[CH]C(=O)N=C(O)O,83.0791015625,"{'max_spin': '0.55591583', 'spin_buried_vol': '35.874893', 'ionization_energy': '2.3171167373657227', 'electron_affinity': '0.7533071041107178', 'bde': '89.28635', 'bde_diff': '0.0'}"
+[O]C(=CNO)NNNO,88.86043941974638,"{'max_spin': '0.48171228', 'spin_buried_vol': '38.603035', 'ionization_energy': '0.0687556341290474', 'electron_affinity': '-0.6255264282226562', 'bde': '63.15814', 'bde_diff': '1.6389885'}"
+N#CC1(NN[O])OC1=NNN,135.58991956710815,"{'max_spin': '0.48807314', 'spin_buried_vol': '34.19232', 'ionization_energy': '0.6392399668693542', 'electron_affinity': '-0.25157174468040466', 'bde': '70.92126', 'bde_diff': '3.6228256'}"
+N#CN(ON[O])n1c#cnnc1=O,102.52600187063217,"{'max_spin': '0.47580317', 'spin_buried_vol': '26.31616', 'ionization_energy': '1.8914668560028076', 'electron_affinity': '0.4182034432888031', 'bde': '73.88924', 'bde_diff': '4.316498'}"
+CNC1=C2C(OO)=C3C45[N]N6ON(CC(N)(O)O4)C36C125,111.60582468339376,"{'max_spin': '0.475051', 'spin_buried_vol': '45.670628', 'ionization_energy': '0.3941531479358673', 'electron_affinity': '-0.18307438492774963', 'bde': '79.72574', 'bde_diff': '2.8570251'}"
+C#CN1C2=C(N=c3nn3)C1([C](C)C#N)OO2,155.48359149268694,"{'max_spin': '0.33196902', 'spin_buried_vol': '50.148907', 'ionization_energy': '1.0387519598007202', 'electron_affinity': '-0.04929064214229584', 'bde': '88.99082', 'bde_diff': '12.631973'}"
+NC=C([O])O,83.30356782674788,"{'max_spin': '0.53346455', 'spin_buried_vol': '33.19385', 'ionization_energy': '0.24155351519584656', 'electron_affinity': '-0.8149574995040894', 'bde': '58.86085', 'bde_diff': '0.0'}"
+NN=NOC(N)=N[C](N)C=O,95.24915927648544,"{'max_spin': '0.3328109', 'spin_buried_vol': '42.15239', 'ionization_energy': '-0.2605230510234833', 'electron_affinity': '-0.9856781363487244', 'bde': '61.92995', 'bde_diff': '26.672863'}"
+C#CN1ON(N=C2C#CC=C2[O])ON(C#COC)N1N,90.46052203008108,"{'max_spin': '0.4274166', 'spin_buried_vol': '35.551704', 'ionization_energy': '1.2733714580535889', 'electron_affinity': '0.3090631663799286', 'bde': '80.09325', 'bde_diff': '12.518196'}"
+[O]NC#COC=O,110.38040418071405,"{'max_spin': '0.41316393', 'spin_buried_vol': '25.4997', 'ionization_energy': '1.6524064540863037', 'electron_affinity': '-0.11256381124258041', 'bde': '72.20606', 'bde_diff': '2.2534714'}"
+O[N]C#COO,124.94704130717685,"{'max_spin': '0.5269128', 'spin_buried_vol': '25.244276', 'ionization_energy': '1.3068815469741821', 'electron_affinity': '-0.04320933669805527', 'bde': '74.35369', 'bde_diff': '-2.1476288'}"
+C#CN=C(C)[N]O,109.83301803895405,"{'max_spin': '0.3100809', 'spin_buried_vol': '33.32377', 'ionization_energy': '1.9982472658157349', 'electron_affinity': '0.1578759253025055', 'bde': '75.12384', 'bde_diff': '-0.40358734'}"
+CC(=C[O])N=O,98.40940761566162,"{'max_spin': '0.5279288', 'spin_buried_vol': '24.80585', 'ionization_energy': '1.8227170705795288', 'electron_affinity': '0.4325862228870392', 'bde': '67.62092', 'bde_diff': '22.482437'}"
+C=C1N(O)CC1(C#C[N]N)CO,156.1157278077943,"{'max_spin': '0.314737', 'spin_buried_vol': '50.370064', 'ionization_energy': '0.5838367938995361', 'electron_affinity': '-0.9165403246879578', 'bde': '72.216576', 'bde_diff': '-0.7244873'}"
+C#CC=COC#CN(C)[O],164.05382137639182,"{'max_spin': '0.38165358', 'spin_buried_vol': '33.50758', 'ionization_energy': '1.01417875289917', 'electron_affinity': '-0.3867967426776886', 'bde': '71.07339', 'bde_diff': '23.702423'}"
+CC1=CNON(O)N(C#CN=C[N]O)N1,141.69051931585585,"{'max_spin': '0.240722', 'spin_buried_vol': '33.16749', 'ionization_energy': '0.5752185583114624', 'electron_affinity': '-0.17334172129631042', 'bde': '75.00405', 'bde_diff': '-8.302162'}"
+[C]1=CNC=CC1,96.45228374004364,"{'max_spin': '0.8126808', 'spin_buried_vol': '37.086323', 'ionization_energy': '0.7499097585678101', 'electron_affinity': '-0.8183410167694092', 'bde': '111.64983', 'bde_diff': '-43.880814'}"
+[N]=NC(=O)OC1=NC1=C=C1OC1=CN,119.45261172737393,"{'max_spin': '0.43264762', 'spin_buried_vol': '22.993124', 'ionization_energy': '0.5365965962409973', 'electron_affinity': '-0.6010724902153015', 'bde': '66.966324', 'bde_diff': '21.004303'}"
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+NC([N]O)=C1NN1,126.06235538210187,"{'max_spin': '0.38551232', 'spin_buried_vol': '39.32131', 'ionization_energy': '0.43948885798454285', 'electron_affinity': '-0.9788956046104431', 'bde': '73.01921', 'bde_diff': '-2.394638'}"
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+[N]=NNC(C=O)=NO,83.03849446773529,"{'max_spin': '0.7588361', 'spin_buried_vol': '20.980299', 'ionization_energy': '0.7558116316795349', 'electron_affinity': '-1.0961660146713257', 'bde': '74.9328', 'bde_diff': '6.524353'}"
+N#CN=NN=NC(=O)C(C1=C=[C]1)=C1C=NO1,67.59996551275253,"{'max_spin': '0.3325334', 'spin_buried_vol': '34.226635', 'ionization_energy': '1.6046388149261475', 'electron_affinity': '0.8071441054344177', 'bde': '103.01307', 'bde_diff': '3.9444885'}"
+C#CN1C([O])On2c(c3n4on3n24)ON1N=CO,94.03764939308167,"{'max_spin': '0.46900928', 'spin_buried_vol': '42.488113', 'ionization_energy': '0.7722010612487793', 'electron_affinity': '0.5326259732246399', 'bde': '111.90092', 'bde_diff': '-31.312195'}"
+CO[N]C(=NNO)NO,132.9868768283299,"{'max_spin': '0.5504352', 'spin_buried_vol': '42.551453', 'ionization_energy': '0.5530151128768921', 'electron_affinity': '-0.26341861486434937', 'bde': '76.726135', 'bde_diff': '-6.4926376'}"
+CN1N(C#N)C=C(O)C2=NOC[N]N21,126.91953527927399,"{'max_spin': '0.3204748', 'spin_buried_vol': '42.943275', 'ionization_energy': '0.6454859375953674', 'electron_affinity': '-0.6532735228538513', 'bde': '83.840775', 'bde_diff': '-9.721176'}"
+C=CON1C(=NNN)CN([O])NON1C#N,103.0428735613823,"{'max_spin': '0.45756686', 'spin_buried_vol': '29.47387', 'ionization_energy': '0.4149099886417389', 'electron_affinity': '-0.4480680823326111', 'bde': '72.316574', 'bde_diff': '0.9558487'}"
+C=N[N]On1c2c3c4c1C3(OO4)c1c-2ooc(=O)c1=O,102.83318153449468,"{'max_spin': '0.35636958', 'spin_buried_vol': '41.962643', 'ionization_energy': '0.9600873589515686', 'electron_affinity': '0.2822358310222626', 'bde': '84.54159', 'bde_diff': '19.782104'}"
+C[CH]N=C=C(NC1=C=C1NO)OOOn1c#cc#c1,68.3618329167366,"{'max_spin': '0.2694274', 'spin_buried_vol': '31.833202', 'ionization_energy': '-0.5556766986846924', 'electron_affinity': '-1.0131561756134033', 'bde': '88.25727', 'bde_diff': '-17.78717'}"
+[NH]N=C=C(N)N=C1N(N=O)C2=NON(N1N=N)C21C#C1,86.89054271153041,"{'max_spin': '0.32991338', 'spin_buried_vol': '39.7429', 'ionization_energy': '0.34601202607154846', 'electron_affinity': '-0.48932909965515137', 'bde': '85.79862', 'bde_diff': '-8.523628'}"
+N#Cc1ncn2c1ON=C1[N]NN2NN=N1,174.81663790345195,"{'max_spin': '0.2394604', 'spin_buried_vol': '36.998703', 'ionization_energy': '1.0439740419387817', 'electron_affinity': '-0.20066896080970764', 'bde': '76.72241', 'bde_diff': '-5.244812'}"
+N[N]NN=NC1=C(OC23N=NC4=C(N=C42)C(=O)OO3)O1,143.4376437429871,"{'max_spin': '0.2614248', 'spin_buried_vol': '29.914255', 'ionization_energy': '0.8595792055130005', 'electron_affinity': '-0.03863733261823654', 'bde': '72.18001', 'bde_diff': '4.005699'}"
+[CH]=C(O)C12ON(n3[nH]o3)OCNOn3c#cc1c32,115.53839364222117,"{'max_spin': '0.47478572', 'spin_buried_vol': '31.75868', 'ionization_energy': '0.593421995639801', 'electron_affinity': '-0.39332160353660583', 'bde': '113.69579', 'bde_diff': '-32.830223'}"
+N#CN1C#CC23CN([O])N(OC(=O)OC=N2)N1O3,103.83872431516649,"{'max_spin': '0.3261558', 'spin_buried_vol': '36.090786', 'ionization_energy': '1.4934585094451904', 'electron_affinity': '0.323700875043869', 'bde': '80.91847', 'bde_diff': '15.672859'}"
+CN=NC(=C=CO)C1(C(=N[O])OON)ON(C)O1,95.38064157111305,"{'max_spin': '0.5187458', 'spin_buried_vol': '32.60535', 'ionization_energy': '1.3327521085739136', 'electron_affinity': '0.18868258595466614', 'bde': '86.262', 'bde_diff': '-5.9270782'}"
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+COC#C[N]O,149.5313149690628,"{'max_spin': '0.5142426', 'spin_buried_vol': '25.243444', 'ionization_energy': '1.0003377199172974', 'electron_affinity': '-0.38162288069725037', 'bde': '72.74054', 'bde_diff': '-0.53448486'}"
+N#C[N]C#CN,113.63958835601807,"{'max_spin': '0.3024835', 'spin_buried_vol': '29.607553', 'ionization_energy': '1.5400218963623047', 'electron_affinity': '0.4312306046485901', 'bde': '72.90031', 'bde_diff': '13.406578'}"
+[O]N1C#CC1,102.74959138461521,"{'max_spin': '0.29095525', 'spin_buried_vol': '31.968174', 'ionization_energy': '0.22741419076919556', 'electron_affinity': '-0.7523248195648193', 'bde': '71.66486', 'bde_diff': '23.892357'}"
+C#CN([O])NO,128.895368039608,"{'max_spin': '0.495873', 'spin_buried_vol': '28.689018', 'ionization_energy': '1.3614535331726074', 'electron_affinity': '0.030802331864833832', 'bde': '75.255424', 'bde_diff': '-2.8473053'}"
+C1O[N]NO1,91.90700650215149,"{'max_spin': '0.7322191', 'spin_buried_vol': '28.517962', 'ionization_energy': '0.3054842948913574', 'electron_affinity': '-1.0809842348098755', 'bde': '74.41772', 'bde_diff': '0.0'}"
+CN(C#N)N[N]O,109.68283477851323,"{'max_spin': '0.7392271', 'spin_buried_vol': '31.492712', 'ionization_energy': '0.5247471332550049', 'electron_affinity': '-0.9365918040275574', 'bde': '72.382965', 'bde_diff': '-0.781868'}"
+CC(=CN)N[O],105.75579077005386,"{'max_spin': '0.3866832', 'spin_buried_vol': '25.08995', 'ionization_energy': '0.364855021238327', 'electron_affinity': '-1.0154913663864136', 'bde': '68.76436', 'bde_diff': '1.4291992'}"
+N#C[N]C#CN(O)O,92.54930794239044,"{'max_spin': '0.26350683', 'spin_buried_vol': '30.72465', 'ionization_energy': '1.5333033800125122', 'electron_affinity': '1.0458632707595825', 'bde': '76.451485', 'bde_diff': '-4.455063'}"
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+COC1=C(NN)[N]1,61.402413249015794,"{'max_spin': '0.6317149', 'spin_buried_vol': '31.683493', 'ionization_energy': '-0.4123061001300812', 'electron_affinity': '-0.9770365357398987', 'bde': '59.681244', 'bde_diff': '12.911072'}"
+C=CN(C#CN)N[O],150.01415944099426,"{'max_spin': '0.43205982', 'spin_buried_vol': '28.141323', 'ionization_energy': '0.6869776844978333', 'electron_affinity': '-0.44422560930252075', 'bde': '74.87651', 'bde_diff': '1.982605'}"
+NN([O])NC#CCO,124.77548967940467,"{'max_spin': '0.4901789', 'spin_buried_vol': '33.714832', 'ionization_energy': '0.528649628162384', 'electron_affinity': '-0.32344934344291687', 'bde': '72.28956', 'bde_diff': '2.7365952'}"
+C=C=C=C(C=C)N([O])O,162.2876220345497,"{'max_spin': '0.40199658', 'spin_buried_vol': '32.38745', 'ionization_energy': '0.890701949596405', 'electron_affinity': '-0.3358021080493927', 'bde': '67.94782', 'bde_diff': '0.0'}"
+NNC#CN(C#C[O])N=O,98.95355893032891,"{'max_spin': '0.3942609', 'spin_buried_vol': '36.947536', 'ionization_energy': '1.253955364227295', 'electron_affinity': '0.4963943660259247', 'bde': '67.17526', 'bde_diff': '5.588867'}"
+CCC([N]O)=C(O)ON,117.08692580461502,"{'max_spin': '0.45611534', 'spin_buried_vol': '39.892693', 'ionization_energy': '0.0832919254899025', 'electron_affinity': '-1.1682204008102417', 'bde': '68.39138', 'bde_diff': '-10.21014'}"
+[O]N(O)n1c#cnc1O,109.8215764760971,"{'max_spin': '0.38680345', 'spin_buried_vol': '29.161749', 'ionization_energy': '0.2570471167564392', 'electron_affinity': '-0.2602287828922272', 'bde': '72.66241', 'bde_diff': '0.0'}"
+CC=NNN(O)C(O)=[C]O,89.83422875404358,"{'max_spin': '0.72891915', 'spin_buried_vol': '37.381325', 'ionization_energy': '0.5130560398101807', 'electron_affinity': '-0.24284577369689941', 'bde': '105.236176', 'bde_diff': '-40.747047'}"
+C[N]N(C#CO)N(N)C#N,130.03140411206655,"{'max_spin': '0.6188463', 'spin_buried_vol': '40.23075', 'ionization_energy': '0.8500078916549683', 'electron_affinity': '-0.4230656325817108', 'bde': '89.89518', 'bde_diff': '-25.171158'}"
+N[N]C#CO,111.12206383262361,"{'max_spin': '0.38059235', 'spin_buried_vol': '26.715858', 'ionization_energy': '0.41540101170539856', 'electron_affinity': '-0.8576244711875916', 'bde': '71.09182', 'bde_diff': '-6.9340363'}"
+[c]1c2[nH]n1-2,59.666985273361206,"{'max_spin': '0.51768935', 'spin_buried_vol': '35.551453', 'ionization_energy': '1.4742772579193115', 'electron_affinity': '0.7832011580467224', 'bde': '103.96489', 'bde_diff': '-26.457748'}"
+N#CN=NNC=CON([O])C#N,122.15400693246298,"{'max_spin': '0.46832445', 'spin_buried_vol': '29.511448', 'ionization_energy': '1.3041177988052368', 'electron_affinity': '0.08181826025247574', 'bde': '79.40953', 'bde_diff': '-2.5081024'}"
+[O]N1C#C1,106.36094646794456,"{'max_spin': '0.42403877', 'spin_buried_vol': '31.165953', 'ionization_energy': '1.1942743062973022', 'electron_affinity': '0.23611542582511902', 'bde': '78.89708', 'bde_diff': '30.0'}"
+N#CN([O])NO,89.83971798419954,"{'max_spin': '0.51505035', 'spin_buried_vol': '28.740257', 'ionization_energy': '2.0583765506744385', 'electron_affinity': '0.5307683348655701', 'bde': '80.172806', 'bde_diff': '-6.803299'}"
+N=C=CC([C]=O)=C1C#COC1=O,123.78846950190407,"{'max_spin': '0.3263014', 'spin_buried_vol': '41.557526', 'ionization_energy': '0.6030961275100708', 'electron_affinity': '-0.10281848162412643', 'bde': '89.24354', 'bde_diff': '-23.660118'}"
+N#CN([N]N)N(O)O,108.14451576982228,"{'max_spin': '0.6584983', 'spin_buried_vol': '37.965656', 'ionization_energy': '0.4296634793281555', 'electron_affinity': '-0.7999373078346252', 'bde': '77.16271', 'bde_diff': '-2.2909927'}"
+[CH]=CN(O)NC1=C(C)CC1=O,117.95992265428816,"{'max_spin': '0.6784468', 'spin_buried_vol': '28.796268', 'ionization_energy': '0.9789902567863464', 'electron_affinity': '-0.4011973738670349', 'bde': '111.44207', 'bde_diff': '-39.72194'}"
+N=CC(=C[O])NO,140.09261024211133,"{'max_spin': '0.3560229', 'spin_buried_vol': '36.83411', 'ionization_energy': '0.7932750582695007', 'electron_affinity': '0.12010998278856277', 'bde': '67.94689', 'bde_diff': '1.1136627'}"
+C1#CONC(=C2OO2)O[N]C1,134.19736337661743,"{'max_spin': '0.5882013', 'spin_buried_vol': '33.619015', 'ionization_energy': '0.9744176864624023', 'electron_affinity': '-0.19173112511634827', 'bde': '82.00309', 'bde_diff': '-15.861176'}"
+[O]NC#COO,105.85989160197121,"{'max_spin': '0.43290254', 'spin_buried_vol': '25.367365', 'ionization_energy': '1.6720200777053833', 'electron_affinity': '-0.12469515204429626', 'bde': '72.20606', 'bde_diff': '2.1476288'}"
+N#CN1C=NCN(C(=O)O)N1O[NH],56.66502607720239,"{'max_spin': '0.86390865', 'spin_buried_vol': '29.770136', 'ionization_energy': '1.8878659009933472', 'electron_affinity': '-0.42915698885917664', 'bde': '86.4609', 'bde_diff': '-2.3138123'}"
+C#CC#C[N]O,106.07177060842514,"{'max_spin': '0.3911369', 'spin_buried_vol': '25.628616', 'ionization_energy': '1.8781756162643433', 'electron_affinity': '-0.04013765603303909', 'bde': '71.76933', 'bde_diff': '1.4164352'}"
+N=NC=C=C[O],93.30037855250498,"{'max_spin': '0.4861193', 'spin_buried_vol': '34.490334', 'ionization_energy': '1.7813462018966675', 'electron_affinity': '0.2948513627052307', 'bde': '81.79236', 'bde_diff': '-20.412327'}"
+N#CN1NO[N]N(C=O)N1N(O)N=O,165.79776990413666,"{'max_spin': '0.35205585', 'spin_buried_vol': '33.400562', 'ionization_energy': '0.9975587129592896', 'electron_affinity': '-0.1418411135673523', 'bde': '76.16993', 'bde_diff': '1.3597641'}"
+C=CC(=N)[O],51.75897656168256,"{'max_spin': '0.89185405', 'spin_buried_vol': '28.735575', 'ionization_energy': '2.830754041671753', 'electron_affinity': '1.1785043478012085', 'bde': '102.07111', 'bde_diff': '-3.8606644'}"
+CN(C(=O)NN)N([O])C#CN1C=C=N1,141.7759605390685,"{'max_spin': '0.5219717', 'spin_buried_vol': '27.739248', 'ionization_energy': '0.803459882736206', 'electron_affinity': '-0.23473778367042542', 'bde': '77.05528', 'bde_diff': '2.716339'}"
+CNN(C)N(C#N)[N]O,114.02350313322886,"{'max_spin': '0.78374666', 'spin_buried_vol': '40.353283', 'ionization_energy': '0.9028868079185486', 'electron_affinity': '-0.6115946173667908', 'bde': '80.04957', 'bde_diff': '-4.8758316'}"
+CC([NH])=C(C)N,118.84343154941288,"{'max_spin': '0.3993188', 'spin_buried_vol': '43.33911', 'ionization_energy': '-0.4034067690372467', 'electron_affinity': '-1.4962546825408936', 'bde': '77.19406', 'bde_diff': '0.0'}"
+C1#C[N]NCC1,116.7938859462738,"{'max_spin': '0.39611256', 'spin_buried_vol': '36.599514', 'ionization_energy': '0.30032289028167725', 'electron_affinity': '-0.90135258436203', 'bde': '74.095', 'bde_diff': '4.547783'}"
+CC1C(=C[O])N=C1N(N)N,148.77264070510864,"{'max_spin': '0.47289443', 'spin_buried_vol': '47.417362', 'ionization_energy': '0.6492172479629517', 'electron_affinity': '-0.13183361291885376', 'bde': '69.40623', 'bde_diff': '14.241798'}"
+CC(C)C=C([N]N)C(=N)ON,135.8090078830719,"{'max_spin': '0.3857001', 'spin_buried_vol': '55.094013', 'ionization_energy': '0.352465957403183', 'electron_affinity': '-1.1433459520339966', 'bde': '73.54952', 'bde_diff': '3.5591736'}"
+CC(COO)OC1=CC(=O)C#CC1=C[N]N,156.38562142423223,"{'max_spin': '0.2630656', 'spin_buried_vol': '46.5616', 'ionization_energy': '0.9207620620727539', 'electron_affinity': '0.1022118479013443', 'bde': '69.51144', 'bde_diff': '12.47924'}"
+CCC(=CN)N[O],110.07210274253572,"{'max_spin': '0.35658568', 'spin_buried_vol': '26.615042', 'ionization_energy': '0.3953392207622528', 'electron_affinity': '-1.0180284976959229', 'bde': '69.20724', 'bde_diff': '-1.6300735'}"
+C#C[N]NOC,153.70590552261896,"{'max_spin': '0.42862418', 'spin_buried_vol': '36.03727', 'ionization_energy': '0.7161857485771179', 'electron_affinity': '-0.29874613881111145', 'bde': '73.87875', 'bde_diff': '0.73812866'}"
+N=C[C]1OC(=O)n2on21,170.653913382973,"{'max_spin': '0.24293737', 'spin_buried_vol': '41.170216', 'ionization_energy': '1.0589486360549927', 'electron_affinity': '-0.041679948568344116', 'bde': '78.440285', 'bde_diff': '12.125389'}"
+[NH]NC(=O)C(=O)ON=NOC12C(=O)C#CC13N=C32,120.39496869753515,"{'max_spin': '0.39853072', 'spin_buried_vol': '41.993843', 'ionization_energy': '1.5967845916748047', 'electron_affinity': '-0.005829857662320137', 'bde': '83.2284', 'bde_diff': '0.0'}"
+COON(C#COC#N)N([O])OON,108.18643379211429,"{'max_spin': '0.5256996', 'spin_buried_vol': '40.96261', 'ionization_energy': '1.7063770294189453', 'electron_affinity': '0.47814181447029114', 'bde': '78.39765', 'bde_diff': '6.926056'}"
+CCNC(=O)N(O)N([O])O,155.49703215914113,"{'max_spin': '0.4614413', 'spin_buried_vol': '41.0968', 'ionization_energy': '1.056870698928833', 'electron_affinity': '0.05712927132844925', 'bde': '74.574615', 'bde_diff': '-4.3321'}"
+N#CONN[O],128.1552512049675,"{'max_spin': '0.4930276', 'spin_buried_vol': '27.806631', 'ionization_energy': '1.410742998123169', 'electron_affinity': '-0.11649472266435623', 'bde': '72.42601', 'bde_diff': '0.27233887'}"
+NC(N)=NN[O],92.11949826776981,"{'max_spin': '0.45075843', 'spin_buried_vol': '24.228386', 'ionization_energy': '0.08132252842187881', 'electron_affinity': '-0.9460151195526123', 'bde': '70.25307', 'bde_diff': '4.821762'}"
+C#CN([NH])N(N=C=N)C1=C=C2ONOC23C1=NN3C#N,132.64014003958022,"{'max_spin': '0.7202825', 'spin_buried_vol': '50.850567', 'ionization_energy': '0.9680836200714111', 'electron_affinity': '-0.08141756057739258', 'bde': '85.643585', 'bde_diff': '-17.572876'}"
+CC(=N)N([O])C(N)=CN,95.07313163791383,"{'max_spin': '0.3244868', 'spin_buried_vol': '34.7957', 'ionization_energy': '0.26688626408576965', 'electron_affinity': '-0.6304636001586914', 'bde': '70.53359', 'bde_diff': '5.033104'}"
+C#CC(=CO)[N]NO,110.97478128756795,"{'max_spin': '0.34918883', 'spin_buried_vol': '35.912235', 'ionization_energy': '0.14709942042827606', 'electron_affinity': '-0.8997724652290344', 'bde': '74.10426', 'bde_diff': '-7.4100266'}"
+C=CN(C)C(OO)=C1[N]OC2=NN1C#CN=C2OOO,186.21987535698074,"{'max_spin': '0.24879678', 'spin_buried_vol': '55.720436', 'ionization_energy': '0.6674332618713379', 'electron_affinity': '-0.4295928478240967', 'bde': '67.91922', 'bde_diff': '16.284279'}"
+NCON(ON)N1N=[C]C(ON=O)=C(N(O)O)N1N=O,102.83640933888299,"{'max_spin': '0.4427219', 'spin_buried_vol': '43.79732', 'ionization_energy': '0.9976089000701904', 'electron_affinity': '0.25903162360191345', 'bde': '98.74912', 'bde_diff': '-27.741264'}"
+N#C[N]C1=NN1,67.125803232193,"{'max_spin': '0.6510943', 'spin_buried_vol': '24.68052', 'ionization_energy': '2.6220319271087646', 'electron_affinity': '1.305005431175232', 'bde': '84.03678', 'bde_diff': '-11.714523'}"
+CC1=NC(N([O])C#N)=C2C#CC(=O)N(OCNN)N1O2,94.82716477768764,"{'max_spin': '0.3136249', 'spin_buried_vol': '32.509636', 'ionization_energy': '1.573517084121704', 'electron_affinity': '0.5233456492424011', 'bde': '80.6338', 'bde_diff': '-3.4723358'}"
+CC(N)=C=[C]N,73.49403178691865,"{'max_spin': '0.4480453', 'spin_buried_vol': '30.683361', 'ionization_energy': '-1.070441722869873', 'electron_affinity': '-1.029317021369934', 'bde': '79.27655', 'bde_diff': '8.770721'}"
+C=C(C)N[O],82.716503739357,"{'max_spin': '0.3382694', 'spin_buried_vol': '24.629974', 'ionization_energy': '1.3513323068618774', 'electron_affinity': '-0.6824355721473694', 'bde': '69.34902', 'bde_diff': '8.860359'}"
+CN(O)N(N)C#CN([O])C#N,75.0075552037784,"{'max_spin': '0.484165', 'spin_buried_vol': '27.235771', 'ionization_energy': '1.4877644777297974', 'electron_affinity': '0.39928415417671204', 'bde': '83.79221', 'bde_diff': '-10.5421295'}"
+CC[N]OC(OC=N)=C1C=N1,97.56795380796704,"{'max_spin': '0.6944284', 'spin_buried_vol': '45.70198', 'ionization_energy': '0.8143665194511414', 'electron_affinity': '-0.8941511511802673', 'bde': '84.05365', 'bde_diff': '6.07296'}"
+COC#CONN[O],153.37466210126877,"{'max_spin': '0.4822401', 'spin_buried_vol': '27.486668', 'ionization_energy': '0.9173628091812134', 'electron_affinity': '-0.37818974256515503', 'bde': '72.42601', 'bde_diff': '0.2702484'}"
+NC=C=C([O])C(=NO)ON1N=C=N1,105.78873857642924,"{'max_spin': '0.4168704', 'spin_buried_vol': '26.455868', 'ionization_energy': '1.3583629131317139', 'electron_affinity': '0.10544929653406143', 'bde': '82.65441', 'bde_diff': '0.6764374'}"
+CN[N]N(C#CN=C=O)OO,112.93087819644383,"{'max_spin': '0.48047146', 'spin_buried_vol': '41.831387', 'ionization_energy': '0.12984278798103333', 'electron_affinity': '-0.9413058161735535', 'bde': '72.672874', 'bde_diff': '4.527443'}"
+CC(O)(O)C(=C=C1OC1=C=O)ON[O],151.4424916761262,"{'max_spin': '0.36779714', 'spin_buried_vol': '29.640844', 'ionization_energy': '0.8728616237640381', 'electron_affinity': '-0.15225908160209656', 'bde': '73.17573', 'bde_diff': '3.2714615'}"
+C=CN([O])C#CNO,162.77149930170603,"{'max_spin': '0.34061962', 'spin_buried_vol': '30.4207', 'ionization_energy': '0.9421783685684204', 'electron_affinity': '-0.16871824860572815', 'bde': '74.129715', 'bde_diff': '-3.050583'}"
+C=C=C1N2NC13C#CN1OOOC(=C[NH])OCC(=C3)N12,108.71925456183298,"{'max_spin': '0.16141373', 'spin_buried_vol': '42.16919', 'ionization_energy': '0.41688981652259827', 'electron_affinity': '-0.4822951853275299', 'bde': '82.01865', 'bde_diff': '-1.8448944'}"
+[O]NNC1C#CC=N1,149.09730446338654,"{'max_spin': '0.3475265', 'spin_buried_vol': '41.47363', 'ionization_energy': '0.663308322429657', 'electron_affinity': '-0.6575939059257507', 'bde': '69.81361', 'bde_diff': '1.115303'}"
+CN1ON=NC#COC(=C=C(N)O)N2OC#CO[N]N12,141.85873597860336,"{'max_spin': '0.13125637', 'spin_buried_vol': '30.5624', 'ionization_energy': '0.6513092517852783', 'electron_affinity': '-0.012479715049266815', 'bde': '78.57089', 'bde_diff': '-11.5158615'}"
+CN([O])C#CN,143.40595299005508,"{'max_spin': '0.41826627', 'spin_buried_vol': '33.333458', 'ionization_energy': '0.720820963382721', 'electron_affinity': '-0.5607991218566895', 'bde': '70.46814', 'bde_diff': '9.976295'}"
+[NH]C=C(N)O,108.82672575541905,"{'max_spin': '0.3555679', 'spin_buried_vol': '34.175888', 'ionization_energy': '-0.44292452931404114', 'electron_affinity': '-1.4889307022094727', 'bde': '73.40168', 'bde_diff': '-15.083244'}"
+NC#CN(NO)N(O)N[O],153.75879871845245,"{'max_spin': '0.5174927', 'spin_buried_vol': '29.633434', 'ionization_energy': '0.8808144927024841', 'electron_affinity': '-0.2844664752483368', 'bde': '71.21885', 'bde_diff': '2.7799454'}"
+N#CCC1[C]=C1,78.92137062549591,"{'max_spin': '0.52778715', 'spin_buried_vol': '30.310728', 'ionization_energy': '1.5749305486679077', 'electron_affinity': '0.342780739068985', 'bde': '109.08358', 'bde_diff': '-20.967865'}"
+CC(O)N(C#C[O])N(OO)C(=CNO)N=O,148.6370491215161,"{'max_spin': '0.42256638', 'spin_buried_vol': '51.91178', 'ionization_energy': '0.5499668121337891', 'electron_affinity': '-0.16045284271240234', 'bde': '63.846573', 'bde_diff': '-0.09764862'}"
+[O]NC=NC1=NN1,148.47357808692112,"{'max_spin': '0.2531171', 'spin_buried_vol': '25.921719', 'ionization_energy': '1.221394658088684', 'electron_affinity': '-0.17929592728614807', 'bde': '75.05921', 'bde_diff': '-2.1855621'}"
+NNC12[N]N1NC(O)=C1C=C3OC312,97.61375545603889,"{'max_spin': '0.27166066', 'spin_buried_vol': '39.526188', 'ionization_energy': '0.12715867161750793', 'electron_affinity': '-0.41440773010253906', 'bde': '85.61747', 'bde_diff': '-23.6608'}"
+C=C1N=[C]C(=CO)C(=O)C1=C(NNC)ONC(C)(O)O,104.0310789346695,"{'max_spin': '0.73197097', 'spin_buried_vol': '40.629627', 'ionization_energy': '0.6331407427787781', 'electron_affinity': '-0.6898965835571289', 'bde': '102.04351', 'bde_diff': '-25.954033'}"
+[N]=NC1=NC2=C=C=NC(=N2)C2=C3C(C#N)(C(N)=C=O)C123,103.12049068723405,"{'max_spin': '0.52522874', 'spin_buried_vol': '28.530695', 'ionization_energy': '1.2115010023117065', 'electron_affinity': '0.2543609142303467', 'bde': '66.53951', 'bde_diff': '18.638695'}"
+N[N]N(C#CC1=C(N=O)N1)NO,133.0921047925949,"{'max_spin': '0.56936365', 'spin_buried_vol': '36.560287', 'ionization_energy': '0.9393815994262695', 'electron_affinity': '0.0679815262556076', 'bde': '76.60189', 'bde_diff': '-9.273201'}"
+[O]NC1=NN1,104.21893244981766,"{'max_spin': '0.3688012', 'spin_buried_vol': '22.658993', 'ionization_energy': '1.6925517320632935', 'electron_affinity': '-0.23005512356758118', 'bde': '75.50487', 'bde_diff': '-3.2142715'}"
+OCNC1=NC=CC(O)(O)N[N]1,159.80192032882147,"{'max_spin': '0.29856086', 'spin_buried_vol': '42.202488', 'ionization_energy': '0.8135309815406799', 'electron_affinity': '-0.5244132876396179', 'bde': '77.29515', 'bde_diff': '1.9056778'}"
+CCO[N]C(N)=C=C=C1N=C1C=O,144.19754990509577,"{'max_spin': '0.4458999', 'spin_buried_vol': '42.187042', 'ionization_energy': '1.2607595920562744', 'electron_affinity': '0.1449076533317566', 'bde': '72.15966', 'bde_diff': '8.236198'}"
+C#CN([O])NN,155.6895626783371,"{'max_spin': '0.46505457', 'spin_buried_vol': '28.942291', 'ionization_energy': '1.038228154182434', 'electron_affinity': '-0.19001802802085876', 'bde': '76.38996', 'bde_diff': '-0.76229095'}"
+N=N[N]C#CN,101.238333438124,"{'max_spin': '0.2742929', 'spin_buried_vol': '21.605743', 'ionization_energy': '0.675452709197998', 'electron_affinity': '0.23124584555625916', 'bde': '80.88133', 'bde_diff': '-7.3314056'}"
+C=C=C(CC)N([O])N(O)C(C)O,145.41882342951638,"{'max_spin': '0.44124836', 'spin_buried_vol': '43.083805', 'ionization_energy': '0.5555213689804077', 'electron_affinity': '-0.38474974036216736', 'bde': '73.27873', 'bde_diff': '0.48687744'}"
+CCNN1OC2=C=C(C=O)C(=C1C1=C=N1)ON([O])N2,132.00375873701915,"{'max_spin': '0.35515484', 'spin_buried_vol': '32.985893', 'ionization_energy': '0.5388882756233215', 'electron_affinity': '-0.35047850012779236', 'bde': '76.80998', 'bde_diff': '-0.7752533'}"
+C=C(N)N([O])N(N)C#CN,128.05086265291487,"{'max_spin': '0.38351053', 'spin_buried_vol': '36.37386', 'ionization_energy': '0.48462361097335815', 'electron_affinity': '-0.28863248229026794', 'bde': '70.18041', 'bde_diff': '11.24131'}"
+C=NC(=C)NC#CN([O])C#N,85.91971794196539,"{'max_spin': '0.5085194', 'spin_buried_vol': '26.861065', 'ionization_energy': '1.5926975011825562', 'electron_affinity': '0.22814351320266724', 'bde': '83.87139', 'bde_diff': '-2.6044693'}"
+CNN1C(=C[NH])OOC23OC4=C=C2N1ON3C#CC4=O,81.82899689674379,"{'max_spin': '0.8285283', 'spin_buried_vol': '45.82275', 'ionization_energy': '0.295286625623703', 'electron_affinity': '-0.18130409717559814', 'bde': '82.68462', 'bde_diff': '0.0'}"
+[c]1c2noc1-2,75.18448009661266,"{'max_spin': '0.31701022', 'spin_buried_vol': '32.84204', 'ionization_energy': '1.3971502780914307', 'electron_affinity': '0.437349408864975', 'bde': '107.64878', 'bde_diff': '30.0'}"
+CC(=O)N([O])C#N,57.804057240486145,"{'max_spin': '0.492773', 'spin_buried_vol': '32.442707', 'ionization_energy': '2.728663682937622', 'electron_affinity': '0.760884165763855', 'bde': '84.62747', 'bde_diff': '12.869499'}"
+[O]C1NOC1(OO)C(=O)C1=NO1,54.325042963027954,"{'max_spin': '0.5960244', 'spin_buried_vol': '34.126263', 'ionization_energy': '2.6328980922698975', 'electron_affinity': '0.7627954483032227', 'bde': '105.08718', 'bde_diff': '-24.435493'}"
+NN=C=C1NN1N[O],150.50844141415186,"{'max_spin': '0.46467096', 'spin_buried_vol': '30.095778', 'ionization_energy': '0.8220098614692688', 'electron_affinity': '-0.23535478115081787', 'bde': '73.16209', 'bde_diff': '5.6546326'}"
+NC1=C([O])C2=C=CC21C=C=O,94.11200177669525,"{'max_spin': '0.76315147', 'spin_buried_vol': '36.74209', 'ionization_energy': '0.31709346175193787', 'electron_affinity': '-0.11271888017654419', 'bde': '62.140663', 'bde_diff': '16.263016'}"
+Cn1oc2c(N)nc(O)ooc-2c1[O],143.24243062734604,"{'max_spin': '0.2841299', 'spin_buried_vol': '32.448925', 'ionization_energy': '0.8490673899650574', 'electron_affinity': '-0.022874049842357635', 'bde': '73.67162', 'bde_diff': '16.473953'}"
+[O]N1C2=CC1=C2,150.92583325505257,"{'max_spin': '0.24584918', 'spin_buried_vol': '33.41905', 'ionization_energy': '0.7532057166099548', 'electron_affinity': '-0.5718737244606018', 'bde': '69.11461', 'bde_diff': '44.3603'}"
+N#CN(NC#CON=O)N([O])O,119.75248463664735,"{'max_spin': '0.42640325', 'spin_buried_vol': '39.03163', 'ionization_energy': '1.1969671249389648', 'electron_affinity': '0.2488085925579071', 'bde': '76.20714', 'bde_diff': '0.0'}"
+COOC(=NC(=O)N1CC2(C#COC1=O)C#C2)O[O],106.44643792935781,"{'max_spin': '0.31502873', 'spin_buried_vol': '37.01697', 'ionization_energy': '1.4922473430633545', 'electron_affinity': '0.22164490818977356', 'bde': '93.64971', 'bde_diff': '3.2875519'}"
+CCC1=NC(N)=C([NH])C2=CC(=N1)C=NC=C=C2O,165.08162711347853,"{'max_spin': '0.22134158', 'spin_buried_vol': '44.364433', 'ionization_energy': '0.7408248782157898', 'electron_affinity': '-0.4377842843532562', 'bde': '79.96845', 'bde_diff': '-3.371437'}"
+C=CNC(N=O)=C1C2=C3C4=C5C46C4=C7C1(O2)C4(N3[O])C756,115.49899798631668,"{'max_spin': '0.195304', 'spin_buried_vol': '50.2642', 'ionization_energy': '1.4997427463531494', 'electron_affinity': '0.6172148585319519', 'bde': '63.583656', 'bde_diff': '18.028313'}"
+CCC1(C=C(N=O)C2=C=NN2)O[N]N=C(O)O1,172.74486123664042,"{'max_spin': '0.3104409', 'spin_buried_vol': '43.72125', 'ionization_energy': '1.0586421489715576', 'electron_affinity': '-0.4094090759754181', 'bde': '77.37614', 'bde_diff': '-0.30217743'}"
+C#CN=NN[O],124.26727771759033,"{'max_spin': '0.44142962', 'spin_buried_vol': '21.338758', 'ionization_energy': '1.6363600492477417', 'electron_affinity': '0.055289290845394135', 'bde': '72.552956', 'bde_diff': '9.000053'}"
+CCOC#C[N]N,108.72408193349838,"{'max_spin': '0.35818842', 'spin_buried_vol': '26.633503', 'ionization_energy': '0.2897357642650604', 'electron_affinity': '-0.9247170686721802', 'bde': '71.29496', 'bde_diff': '10.672256'}"
+CCC#CN([O])O,156.89753448111668,"{'max_spin': '0.40896586', 'spin_buried_vol': '29.955519', 'ionization_energy': '1.107690453529358', 'electron_affinity': '-0.11077611893415451', 'bde': '72.01888', 'bde_diff': '0.0'}"
+C#CN([O])N(O)O,110.5869448866163,"{'max_spin': '0.4945163', 'spin_buried_vol': '31.837076', 'ionization_energy': '1.3378797769546509', 'electron_affinity': '0.25272002816200256', 'bde': '74.35274', 'bde_diff': '-0.53160095'}"
+N#COC1=C(C2(C(=C[O])COO)N=C3N=C=C32)C1=C=O,67.58309265545438,"{'max_spin': '0.69272304', 'spin_buried_vol': '33.84908', 'ionization_energy': '1.2237058877944946', 'electron_affinity': '0.3491603136062622', 'bde': '81.090645', 'bde_diff': '2.6758347'}"
+NN(O)N(O)C1=C(NO)[N]1,85.70927143096924,"{'max_spin': '0.47809935', 'spin_buried_vol': '34.61424', 'ionization_energy': '-0.4201498329639435', 'electron_affinity': '-0.6669316291809082', 'bde': '63.41587', 'bde_diff': '5.5406113'}"
+[NH]N=CN(NO)C1=NNC1=O,62.45949026516507,"{'max_spin': '0.5521168', 'spin_buried_vol': '25.10619', 'ionization_energy': '0.35936787724494934', 'electron_affinity': '-0.5067898631095886', 'bde': '82.48357', 'bde_diff': '-8.719757'}"
+C=C=NN([O])C(O)=NN=O,118.70735560996192,"{'max_spin': '0.4657417', 'spin_buried_vol': '32.19033', 'ionization_energy': '1.589530110359192', 'electron_affinity': '0.22516164183616638', 'bde': '73.769455', 'bde_diff': '5.023018'}"
+CC1(N[O])OC(=C=O)C12C#CC(=C=O)O2,146.85282153742654,"{'max_spin': '0.36299998', 'spin_buried_vol': '45.816326', 'ionization_energy': '1.1479079723358154', 'electron_affinity': '-0.5208883881568909', 'bde': '73.47504', 'bde_diff': '8.46653'}"
+CC(=N)N([O])C(N)=O,89.02010023593904,"{'max_spin': '0.53054255', 'spin_buried_vol': '35.785694', 'ionization_energy': '1.9612804651260376', 'electron_affinity': '0.06170748919248581', 'bde': '82.06359', 'bde_diff': '12.470863'}"
+[O]N(O)NC#CCC#CO,132.86085045337677,"{'max_spin': '0.48213667', 'spin_buried_vol': '31.967684', 'ionization_energy': '0.6210185885429382', 'electron_affinity': '-0.09928341954946518', 'bde': '73.61059', 'bde_diff': '-2.6523209'}"
+[CH2]CC12Oc3nn(o3)N=C1C1=C(OOO1)C2=C,96.92131984233856,"{'max_spin': '0.29593807', 'spin_buried_vol': '36.718224', 'ionization_energy': '0.8602032661437988', 'electron_affinity': '-0.9828134775161743', 'bde': '99.314445', 'bde_diff': '-3.1194153'}"
+CC1NN(C#CN(NO)NCN[NH])C#CC2(C#C2)OO1,112.07231730222703,"{'max_spin': '0.300481', 'spin_buried_vol': '36.679096', 'ionization_energy': '0.3678138256072998', 'electron_affinity': '-1.0548056364059448', 'bde': '79.22206', 'bde_diff': '-6.5790787'}"
+COOC(N)=C([O])C#CO,122.19708987644741,"{'max_spin': '0.48284233', 'spin_buried_vol': '47.601223', 'ionization_energy': '0.35126346349716187', 'electron_affinity': '-0.39511215686798096', 'bde': '63.905563', 'bde_diff': '4.1808243'}"
+C1=CC2=CN=CN([N]2)O1,135.6436060837337,"{'max_spin': '0.48053455', 'spin_buried_vol': '39.005856', 'ionization_energy': '0.5762017965316772', 'electron_affinity': '-0.7458810210227966', 'bde': '64.02745', 'bde_diff': '42.092186'}"
+CC1(C#N)NC23C1C21C2=C([N]O)N3ON=C(N)C21N=N,140.01588289226805,"{'max_spin': '0.53029996', 'spin_buried_vol': '47.66798', 'ionization_energy': '1.2886649370193481', 'electron_affinity': '0.16861465573310852', 'bde': '70.422134', 'bde_diff': '-7.51173'}"
+N#CN=C1NC(O)=C1C=C([NH])O,146.38186068194256,"{'max_spin': '0.3321384', 'spin_buried_vol': '44.200848', 'ionization_energy': '0.7023109793663025', 'electron_affinity': '-0.25292524695396423', 'bde': '80.37759', 'bde_diff': '-19.832302'}"
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+COC#CN([O])N=CO,160.18038100004196,"{'max_spin': '0.3768603', 'spin_buried_vol': '31.115223', 'ionization_energy': '1.0094640254974365', 'electron_affinity': '-0.14450964331626892', 'bde': '77.22449', 'bde_diff': '5.3343124'}"
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+N=C[N]O,80.20161283016206,"{'max_spin': '0.45918494', 'spin_buried_vol': '26.568968', 'ionization_energy': '2.2045836448669434', 'electron_affinity': '0.015209145843982697', 'bde': '82.90883', 'bde_diff': '-11.006859'}"
+CC(N)=N[O],123.89249843358994,"{'max_spin': '0.4904442', 'spin_buried_vol': '23.41471', 'ionization_energy': '1.0287328958511353', 'electron_affinity': '-0.3506075143814087', 'bde': '86.459984', 'bde_diff': '2.5318604'}"
+N=NN[N]C#CNN,110.81826226200376,"{'max_spin': '0.39029613', 'spin_buried_vol': '33.734066', 'ionization_energy': '0.4257953464984894', 'electron_affinity': '-0.6110183000564575', 'bde': '69.87312', 'bde_diff': '-0.51885986'}"
+C=C=C(N)N=NN1[C]2C(=O)C21C,117.92980408668518,"{'max_spin': '0.40759236', 'spin_buried_vol': '39.903694', 'ionization_energy': '0.6017867922782898', 'electron_affinity': '-0.09545406699180603', 'bde': '101.5207', 'bde_diff': '-19.238304'}"
+CC(=C[NH])N=N,143.02790451049805,"{'max_spin': '0.45103264', 'spin_buried_vol': '40.579536', 'ionization_energy': '0.9408584833145142', 'electron_affinity': '-0.306728333234787', 'bde': '84.42662', 'bde_diff': '-16.174728'}"
+C=C1CON=C2N3C4[C](C)OC56N1C5(C#CN3C)OC246,83.21936038349355,"{'max_spin': '0.57366824', 'spin_buried_vol': '45.842937', 'ionization_energy': '0.1058955267071724', 'electron_affinity': '-0.9273295998573303', 'bde': '93.158035', 'bde_diff': '-13.704292'}"
+CC#CN([O])C#N,53.69689494371414,"{'max_spin': '0.46368608', 'spin_buried_vol': '26.881199', 'ionization_energy': '2.3607094287872314', 'electron_affinity': '0.5317721962928772', 'bde': '84.2284', 'bde_diff': '7.157837'}"
+CN(NN([O])N=NON)C(=O)C1=NOC12C1=NC2(O)O1,159.35299856322152,"{'max_spin': '0.24151063', 'spin_buried_vol': '36.353035', 'ionization_energy': '1.2226287126541138', 'electron_affinity': '0.06774809211492538', 'bde': '75.200935', 'bde_diff': '3.8185654'}"
+CN([N]C#CN1NN(N)N1NO)N=N,122.01112191166197,"{'max_spin': '0.325018', 'spin_buried_vol': '40.30685', 'ionization_energy': '0.2931341230869293', 'electron_affinity': '-0.4024184048175812', 'bde': '73.22782', 'bde_diff': '-0.21378326'}"
+N[N]C#CC1C=C1,106.18153725351605,"{'max_spin': '0.36004362', 'spin_buried_vol': '22.493458', 'ionization_energy': '0.3991090953350067', 'electron_affinity': '-1.0533747673034668', 'bde': '71.11753', 'bde_diff': '11.4420395'}"
+C#CC1=NN(c2nc#cn2OC#COC([CH2])=O)OC#C1,101.83773091009685,"{'max_spin': '0.36849862', 'spin_buried_vol': '27.074701', 'ionization_energy': '0.9817051887512207', 'electron_affinity': '0.1469123661518097', 'bde': '97.00391', 'bde_diff': '0.0'}"
+[N]=CN(N)N=C=C1OC2(N=O)C(=O)C3(OO3)OC12ON,106.33793640136717,"{'max_spin': '0.4535371', 'spin_buried_vol': '25.379332', 'ionization_energy': '1.2827357053756714', 'electron_affinity': '-0.22417131066322327', 'bde': '98.187195', 'bde_diff': '-15.30925'}"
+C=C1C=NC#CN1[O],136.14052593708038,"{'max_spin': '0.35292286', 'spin_buried_vol': '28.786669', 'ionization_energy': '1.4991575479507446', 'electron_affinity': '0.015305556356906891', 'bde': '71.62709', 'bde_diff': '33.214745'}"
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+CN=C1C(=C=C(C#N)N2C#C2)N=C1[NH],121.6261750459671,"{'max_spin': '0.2804789', 'spin_buried_vol': '35.65012', 'ionization_energy': '0.7320865988731384', 'electron_affinity': '-0.02993132919073105', 'bde': '87.650154', 'bde_diff': '-8.241882'}"
+CCN1C23C=NC14C1=C(ON(O2)C3=C4ON[O])C(C)=N1,166.93029689788818,"{'max_spin': '0.25327268', 'spin_buried_vol': '31.36628', 'ionization_energy': '0.9703186750411987', 'electron_affinity': '-0.3998752534389496', 'bde': '73.339424', 'bde_diff': '2.623352'}"
+[O]NC1=C=N1,138.16296935932976,"{'max_spin': '0.34756514', 'spin_buried_vol': '25.244024', 'ionization_energy': '0.8480799198150635', 'electron_affinity': '-0.5672261118888855', 'bde': '73.08294', 'bde_diff': '-6.628334'}"
+CCO[N]O,88.82116901874542,"{'max_spin': '0.7754902', 'spin_buried_vol': '27.59568', 'ionization_energy': '0.7560030221939087', 'electron_affinity': '-1.3678386211395264', 'bde': '74.7876', 'bde_diff': '-1.9670181'}"
+C=C=NC#C[N]NO,152.9752402986799,"{'max_spin': '0.3254129', 'spin_buried_vol': '27.640736', 'ionization_energy': '0.7561227679252625', 'electron_affinity': '-0.46168527007102966', 'bde': '69.185074', 'bde_diff': '3.1087341'}"
+N=C1NC=N[C]2N1C21C#C1,88.63124650716782,"{'max_spin': '0.39905384', 'spin_buried_vol': '33.58394', 'ionization_energy': '0.22886990010738373', 'electron_affinity': '-0.37032997608184814', 'bde': '95.403755', 'bde_diff': '0.6686096'}"
+C1#CC2[N]C=C2C1,111.89713883399965,"{'max_spin': '0.2964152', 'spin_buried_vol': '36.483505', 'ionization_energy': '0.9853070378303528', 'electron_affinity': '-0.8701745867729187', 'bde': '79.27083', 'bde_diff': '2.6318283'}"
+C=C=C1C(=C)N1N([O])O,139.0105675458908,"{'max_spin': '0.47019774', 'spin_buried_vol': '37.520454', 'ionization_energy': '0.6874132752418518', 'electron_affinity': '-0.11607720702886581', 'bde': '72.803116', 'bde_diff': '0.0'}"
+CN([O])N(O)C#CN,133.41389823811394,"{'max_spin': '0.4235023', 'spin_buried_vol': '35.3326', 'ionization_energy': '0.5613710880279541', 'electron_affinity': '-0.3236510157585144', 'bde': '72.24273', 'bde_diff': '3.1832962'}"
+C#CC1=C(NN(O)ONN)[N]1,123.09217023849486,"{'max_spin': '0.5199678', 'spin_buried_vol': '29.668901', 'ionization_energy': '0.7024286985397339', 'electron_affinity': '-0.1714438498020172', 'bde': '61.845776', 'bde_diff': '10.4400215'}"
+OC1C[N]O1,66.5116571187973,"{'max_spin': '0.744314', 'spin_buried_vol': '28.727358', 'ionization_energy': '1.4786771535873413', 'electron_affinity': '-1.33908212184906', 'bde': '76.22591', 'bde_diff': '18.895744'}"
+C#CN([O])NC,156.55958342552185,"{'max_spin': '0.45263112', 'spin_buried_vol': '29.19114', 'ionization_energy': '1.0377976894378662', 'electron_affinity': '-0.22072091698646545', 'bde': '75.95921', 'bde_diff': '9.421173'}"
+[NH]C#CNO,105.14736052921842,"{'max_spin': '0.3704538', 'spin_buried_vol': '20.394838', 'ionization_energy': '0.6171132326126099', 'electron_affinity': '-0.2750788629055023', 'bde': '82.71305', 'bde_diff': '-13.912338'}"
+N#CC(=O)C#CC1=NN=C1O[N]NO,123.00075804335731,"{'max_spin': '0.46747494', 'spin_buried_vol': '34.14483', 'ionization_energy': '1.0733611583709717', 'electron_affinity': '0.20252302289009094', 'bde': '72.545105', 'bde_diff': '-2.3618698'}"
+CC#CC(N)(O)[N]NN,66.48957765102388,"{'max_spin': '0.5650318', 'spin_buried_vol': '44.179245', 'ionization_energy': '-0.24055004119873047', 'electron_affinity': '-1.114890694618225', 'bde': '83.18349', 'bde_diff': '-11.651016'}"
+[O]NC(=C=O)C1=C2N=C=C21,138.44751475857836,"{'max_spin': '0.6162589', 'spin_buried_vol': '28.250105', 'ionization_energy': '1.044957160949707', 'electron_affinity': '0.012193839997053146', 'bde': '69.0174', 'bde_diff': '6.800682'}"
+CC(O)(N=NN[O])OO,143.05431906666075,"{'max_spin': '0.48028082', 'spin_buried_vol': '30.725098', 'ionization_energy': '0.8212276101112366', 'electron_affinity': '-0.16797617077827454', 'bde': '71.06394', 'bde_diff': '11.829155'}"
+CNN(C)[N]N1N2C#CC2=C2OOC1(NO)N2N,109.98134344816208,"{'max_spin': '0.38883176', 'spin_buried_vol': '54.42293', 'ionization_energy': '-0.4162239730358124', 'electron_affinity': '-0.9030271172523499', 'bde': '75.50075', 'bde_diff': '0.05999756'}"
+C#CN(C#C)N[O],123.64402414432593,"{'max_spin': '0.46951446', 'spin_buried_vol': '34.46766', 'ionization_energy': '1.6614519357681274', 'electron_affinity': '-0.03712857514619827', 'bde': '73.00747', 'bde_diff': '7.042473'}"
+NN1C#COC2=C3C#CN(OO[N]1)C1C=CC321,145.72223991155624,"{'max_spin': '0.27914384', 'spin_buried_vol': '34.679432', 'ionization_energy': '0.8134876489639282', 'electron_affinity': '0.04978180676698685', 'bde': '71.83766', 'bde_diff': '10.30069'}"
+N#CC12C3=CN1C(C#CN2[N]OO)O3,156.92785126183716,"{'max_spin': '0.32951117', 'spin_buried_vol': '40.88942', 'ionization_energy': '1.0821341276168823', 'electron_affinity': '0.04749969393014908', 'bde': '78.985825', 'bde_diff': '5.407753'}"
+[O]N1CN=C(C2=NN2)OO1,130.89849660439148,"{'max_spin': '0.45742843', 'spin_buried_vol': '36.931553', 'ionization_energy': '1.6493310928344727', 'electron_affinity': '-0.010177500545978546', 'bde': '74.86662', 'bde_diff': '-2.903656'}"
+C#CN=C(C#CON1C#CC(=O)ON=N1)[C](C=O)ON,121.20496618321965,"{'max_spin': '0.20882018', 'spin_buried_vol': '41.44484', 'ionization_energy': '1.5312860012054443', 'electron_affinity': '0.45777425169944763', 'bde': '78.0467', 'bde_diff': '4.4863434'}"
+N=NC(O[O])=C1C#CN1O,119.14694857597351,"{'max_spin': '0.26043212', 'spin_buried_vol': '38.748848', 'ionization_energy': '0.9681736826896667', 'electron_affinity': '0.14474940299987793', 'bde': '88.02111', 'bde_diff': '-19.868362'}"
+CN(O)ONC(=C=O)C1(C#N)C(=C=O)N1[O],63.39155043022975,"{'max_spin': '0.6310195', 'spin_buried_vol': '32.095062', 'ionization_energy': '1.3252520561218262', 'electron_affinity': '0.34867021441459656', 'bde': '82.57159', 'bde_diff': '-10.832916'}"
+[O]NOC1=C2N(C#CNO)ON12,110.3957051038742,"{'max_spin': '0.39980608', 'spin_buried_vol': '30.38601', 'ionization_energy': '0.34769973158836365', 'electron_affinity': '-0.2876173257827759', 'bde': '73.348274', 'bde_diff': '-2.2503204'}"
+C=C(O)N(O)N([O])C#N,94.33694756031038,"{'max_spin': '0.48880857', 'spin_buried_vol': '36.91236', 'ionization_energy': '1.8627634048461914', 'electron_affinity': '0.48365920782089233', 'bde': '81.50266', 'bde_diff': '-8.990868'}"
+ONC#C[N]C1=NO1,78.42228146961756,"{'max_spin': '0.7387274', 'spin_buried_vol': '23.52302', 'ionization_energy': '1.6475493907928467', 'electron_affinity': '0.6070834994316101', 'bde': '72.55794', 'bde_diff': '-1.6850967'}"
+[O]N(O)N1C#CC12C(=C=NO)C2=NOO,127.37785474743161,"{'max_spin': '0.4067029', 'spin_buried_vol': '40.49415', 'ionization_energy': '0.4507092833518982', 'electron_affinity': '0.02645043283700943', 'bde': '73.34039', 'bde_diff': '0.0'}"
+N#CN1C(=C=O)CN(N)N(NO)N(N)N1[N]O,108.72671781267438,"{'max_spin': '0.4745725', 'spin_buried_vol': '40.99711', 'ionization_energy': '0.30099645256996155', 'electron_affinity': '-0.7359470725059509', 'bde': '75.45604', 'bde_diff': '-0.38269806'}"
+CC(=N)C1(N=CC#C[O])OC1=C1C#C1,158.35407289436887,"{'max_spin': '0.24458297', 'spin_buried_vol': '45.85114', 'ionization_energy': '1.0101463794708252', 'electron_affinity': '0.1063234731554985', 'bde': '68.97106', 'bde_diff': '21.921318'}"
+CNON1C#CC#CN2N([O])N3N(OO)N1C#CON23,108.86634972691536,"{'max_spin': '0.21025823', 'spin_buried_vol': '30.199005', 'ionization_energy': '1.1186131238937378', 'electron_affinity': '0.43145859241485596', 'bde': '78.54394', 'bde_diff': '6.1257935'}"
+CCN1N(N[N]N)C=C2C#CN(N=O)C#CON1OO2,82.16282578770603,"{'max_spin': '0.53687847', 'spin_buried_vol': '33.167732', 'ionization_energy': '0.041817519813776016', 'electron_affinity': '-0.8493466377258301', 'bde': '69.49366', 'bde_diff': '2.8000565'}"
+N=CCC1=CC(N([O])CO)=C1O,98.8622398504189,"{'max_spin': '0.3565029', 'spin_buried_vol': '34.141582', 'ionization_energy': '0.18361492455005646', 'electron_affinity': '-0.7701458930969238', 'bde': '67.30227', 'bde_diff': '-11.807991'}"
+N#CN[N]N,89.54316503661019,"{'max_spin': '0.6664518', 'spin_buried_vol': '27.9182', 'ionization_energy': '0.38486310839653015', 'electron_affinity': '-1.2471561431884766', 'bde': '74.929184', 'bde_diff': '-3.633461'}"
+CNC1=C(ON[O])N=N1,156.78054666519165,"{'max_spin': '0.3565414', 'spin_buried_vol': '24.607616', 'ionization_energy': '0.9315921068191528', 'electron_affinity': '-0.27048391103744507', 'bde': '72.19468', 'bde_diff': '-0.40714264'}"
+CO[N]NC#CN(O)N(N)O,100.5221637061664,"{'max_spin': '0.6478244', 'spin_buried_vol': '34.33352', 'ionization_energy': '0.26980534195899963', 'electron_affinity': '-1.3267825841903687', 'bde': '73.848595', 'bde_diff': '-3.2616806'}"
+CN(O)OC([O])=C=C(O)NN,126.87580521617618,"{'max_spin': '0.67724514', 'spin_buried_vol': '50.56629', 'ionization_energy': '1.5476609468460083', 'electron_affinity': '0.22173014283180237', 'bde': '68.33256', 'bde_diff': '3.8316956'}"
+O[N]C1=CCN1,116.80194071360995,"{'max_spin': '0.51875', 'spin_buried_vol': '33.756123', 'ionization_energy': '1.0621784925460815', 'electron_affinity': '-0.6706438660621643', 'bde': '74.0307', 'bde_diff': '-3.8594055'}"
+CN(O)C#CN1N[N]ON(N)C(O)CN=C1N,88.45489901304246,"{'max_spin': '0.38997284', 'spin_buried_vol': '35.97663', 'ionization_energy': '0.008865777403116226', 'electron_affinity': '-0.8509541153907776', 'bde': '77.472824', 'bde_diff': '-6.920105'}"
+CC#CC(C)=C(N)[O],152.29386007785797,"{'max_spin': '0.60505277', 'spin_buried_vol': '44.64998', 'ionization_energy': '1.0665868520736694', 'electron_affinity': '-0.496299147605896', 'bde': '68.6673', 'bde_diff': '11.649696'}"
+CN=NON(C)C#C[C]=C=N,117.76500915629524,"{'max_spin': '0.43783388', 'spin_buried_vol': '41.263588', 'ionization_energy': '0.6016690731048584', 'electron_affinity': '-0.17882496118545532', 'bde': '87.516014', 'bde_diff': '-21.455536'}"
+NON([O])C1C=C1,129.37858578988482,"{'max_spin': '0.43526462', 'spin_buried_vol': '42.006622', 'ionization_energy': '0.46859514713287354', 'electron_affinity': '-0.6564507484436035', 'bde': '73.55144', 'bde_diff': '10.852013'}"
+CCO[N]C1=CC#C1,146.00884819030762,"{'max_spin': '0.2865572', 'spin_buried_vol': '35.336708', 'ionization_energy': '0.6353313326835632', 'electron_affinity': '-0.6332552433013916', 'bde': '68.77674', 'bde_diff': '27.488174'}"
+CC1=C2N=NN(C[NH])N=CC1(O)C21OO1,53.08163263968059,"{'max_spin': '0.85582584', 'spin_buried_vol': '26.804466', 'ionization_energy': '1.67276132106781', 'electron_affinity': '-0.43869438767433167', 'bde': '100.00365', 'bde_diff': '-16.534477'}"
+N#CC1=NN2[C]3C=NN=C2N(C#C1)NN=C3,180.33055847670352,"{'max_spin': '0.20943673', 'spin_buried_vol': '49.07332', 'ionization_energy': '0.9354135990142822', 'electron_affinity': '-0.10405778139829636', 'bde': '69.82283', 'bde_diff': '9.820023'}"
+NON([O])N=C=C1N=C2OC3(N=C12)OC1=C3N=N1,108.1884776524135,"{'max_spin': '0.1687741', 'spin_buried_vol': '33.51372', 'ionization_energy': '1.3544546365737915', 'electron_affinity': '0.3953956663608551', 'bde': '73.41161', 'bde_diff': '13.339485'}"
+[C]#CC12C3=NC1=C(C=C)C2=NCC(=C=C)N=C(CO)N3,90.0370187163353,"{'max_spin': '0.26601675', 'spin_buried_vol': '53.337856', 'ionization_energy': '1.7223235368728638', 'electron_affinity': '0.9164577126502991', 'bde': '131.23523', 'bde_diff': '-60.12979'}"
+N#CC1=NC23OC45N=C4[C](O)N5C4=CN2C13N=N4,93.06514544146403,"{'max_spin': '0.66561604', 'spin_buried_vol': '33.020496', 'ionization_energy': '0.5060307383537292', 'electron_affinity': '-0.10557975620031357', 'bde': '81.95219', 'bde_diff': '20.650024'}"
+C=COC1=C(N([O])N(C)N=C)O1,141.437105519431,"{'max_spin': '0.38094324', 'spin_buried_vol': '41.67845', 'ionization_energy': '0.5588542819023132', 'electron_affinity': '-0.1435566246509552', 'bde': '75.71773', 'bde_diff': '16.81498'}"
+N#Cn1nnn1[O],102.5450555426734,"{'max_spin': '0.3680948', 'spin_buried_vol': '41.729477', 'ionization_energy': '1.6354610919952393', 'electron_affinity': '0.5450820326805115', 'bde': '81.45684', 'bde_diff': '30.0'}"
+NN(C#CO)[N]NO,82.44651401042938,"{'max_spin': '0.6005483', 'spin_buried_vol': '37.47393', 'ionization_energy': '-0.10018341988325119', 'electron_affinity': '-0.9273810386657715', 'bde': '76.25862', 'bde_diff': '-11.729347'}"
+[O]N1C#CON=C1,112.92358410358429,"{'max_spin': '0.28815597', 'spin_buried_vol': '27.331383', 'ionization_energy': '2.155419111251831', 'electron_affinity': '0.6355181336402893', 'bde': '74.68199', 'bde_diff': '33.50245'}"
+CC(=O)O[N]O,51.61492156982424,"{'max_spin': '0.83050156', 'spin_buried_vol': '29.035624', 'ionization_energy': '1.3778676986694336', 'electron_affinity': '-0.7404726147651672', 'bde': '79.57217', 'bde_diff': '-5.6649323'}"
+NC#CN(N)[O],136.88686036212104,"{'max_spin': '0.42586324', 'spin_buried_vol': '30.886618', 'ionization_energy': '0.5690358877182007', 'electron_affinity': '-0.38886967301368713', 'bde': '75.27212', 'bde_diff': '7.546425'}"
+CC#CN([O])O,154.7491010257176,"{'max_spin': '0.4152819', 'spin_buried_vol': '29.829538', 'ionization_energy': '1.1236191987991333', 'electron_affinity': '-0.07476145774126053', 'bde': '71.87975', 'bde_diff': '0.0'}"
+ONNN(O)C1=C2[N]C21O,107.3463359134538,"{'max_spin': '0.4949213', 'spin_buried_vol': '30.459183', 'ionization_energy': '0.4858405590057373', 'electron_affinity': '-0.03138533979654312', 'bde': '79.15992', 'bde_diff': '-7.592102'}"
+CN(C#CO)N[O],149.61952197551727,"{'max_spin': '0.43565172', 'spin_buried_vol': '33.303898', 'ionization_energy': '0.622249960899353', 'electron_affinity': '-0.47692081332206726', 'bde': '73.10774', 'bde_diff': '-9.291527'}"
+COC#CN([O])O,148.8510084173509,"{'max_spin': '0.43767798', 'spin_buried_vol': '29.770548', 'ionization_energy': '0.9582197070121765', 'electron_affinity': '-0.07411431521177292', 'bde': '72.02842', 'bde_diff': '0.0'}"
+NC(=C=NN([O])O)N(O)C=O,120.21120429039001,"{'max_spin': '0.505261', 'spin_buried_vol': '31.44535', 'ionization_energy': '0.5142697691917419', 'electron_affinity': '-0.2992643415927887', 'bde': '70.04857', 'bde_diff': '0.0'}"
+N#CC[N]O,51.80591738224032,"{'max_spin': '0.7763688', 'spin_buried_vol': '29.06014', 'ionization_energy': '1.8176534175872803', 'electron_affinity': '-1.0503036975860596', 'bde': '80.24954', 'bde_diff': '-7.2925034'}"
+CC1(C)OC2=C(O)C1=C2N([O])O,119.81123441457748,"{'max_spin': '0.33356932', 'spin_buried_vol': '36.4897', 'ionization_energy': '0.20538927614688873', 'electron_affinity': '-0.3655022382736206', 'bde': '68.18908', 'bde_diff': '-6.2288055'}"
+C=C(C)N1[N]C#CN=N1,112.07423084974289,"{'max_spin': '0.3848466', 'spin_buried_vol': '31.31656', 'ionization_energy': '1.4969309568405151', 'electron_affinity': '0.3696487247943878', 'bde': '72.24118', 'bde_diff': '18.266396'}"
+NC=C1C#CN1[O],96.55959510803223,"{'max_spin': '0.28252888', 'spin_buried_vol': '35.68604', 'ionization_energy': '0.051452431827783585', 'electron_affinity': '-0.707880437374115', 'bde': '68.83209', 'bde_diff': '8.491661'}"
+N#CC1=C(C(=NN)C([C]=O)=C=O)C#C1,90.4497857093811,"{'max_spin': '0.4487083', 'spin_buried_vol': '37.8852', 'ionization_energy': '0.25585243105888367', 'electron_affinity': '-0.19056636095046997', 'bde': '90.843025', 'bde_diff': '-5.254097'}"
+C#CCC=C[O],95.97961361067637,"{'max_spin': '0.5968753', 'spin_buried_vol': '37.181694', 'ionization_energy': '1.8187413215637207', 'electron_affinity': '0.1518712341785431', 'bde': '82.01723', 'bde_diff': '-6.185501'}"
+CC1=C(N([O])OO)CC1=CO,121.65541388307298,"{'max_spin': '0.33732504', 'spin_buried_vol': '33.848965', 'ionization_energy': '0.42694520950317383', 'electron_affinity': '-0.30589431524276733', 'bde': '69.660515', 'bde_diff': '-1.0465698'}"
+[N]=NC1=C2C(=CN2N(O)O)OOO1,95.15500462055206,"{'max_spin': '0.5906214', 'spin_buried_vol': '24.686075', 'ionization_energy': '0.20273888111114502', 'electron_affinity': '-1.1449161767959595', 'bde': '67.70903', 'bde_diff': '6.1690063'}"
+CN1CN=CN([O])C23N=C(N)C4=C2OC413,158.96454226970673,"{'max_spin': '0.31326538', 'spin_buried_vol': '49.62781', 'ionization_energy': '1.4773874282836914', 'electron_affinity': '-0.08687134832143784', 'bde': '75.70358', 'bde_diff': '4.181221'}"
+[O]N(CO)NO,149.2748247385025,"{'max_spin': '0.49732602', 'spin_buried_vol': '32.76511', 'ionization_energy': '0.6923890709877014', 'electron_affinity': '-0.3437870740890503', 'bde': '72.51791', 'bde_diff': '0.34632874'}"
+C[CH]C#CN(O)O,52.31231200695038,"{'max_spin': '0.5776072', 'spin_buried_vol': '31.192673', 'ionization_energy': '-0.01235925778746605', 'electron_affinity': '-0.6766535639762878', 'bde': '87.02854', 'bde_diff': '-15.009659'}"
+[O]N=C=C(N=O)NOC=O,76.32782196998598,"{'max_spin': '0.48903453', 'spin_buried_vol': '19.718882', 'ionization_energy': '1.7821253538131714', 'electron_affinity': '0.4455278515815735', 'bde': '81.717155', 'bde_diff': '10.630966'}"
+C#CNC([N]NNO)=C(O)C#C,118.23050905125481,"{'max_spin': '0.28545234', 'spin_buried_vol': '47.836605', 'ionization_energy': '0.28219789266586304', 'electron_affinity': '-0.5264458060264587', 'bde': '69.713486', 'bde_diff': '-2.5817337'}"
+N=C=C([N]ON)NO,87.81978411333903,"{'max_spin': '0.6822163', 'spin_buried_vol': '40.090504', 'ionization_energy': '0.4325729012489319', 'electron_affinity': '-0.6464483141899109', 'bde': '81.84057', 'bde_diff': '-16.954956'}"
+C=C(N=O)N1C(=C=C[NH])C2(OON2C2=NC#C2)N1C#N,143.17860598649298,"{'max_spin': '0.18702863', 'spin_buried_vol': '28.11731', 'ionization_energy': '0.9523068070411682', 'electron_affinity': '-0.3888145387172699', 'bde': '88.79189', 'bde_diff': '-5.4816895'}"
+NN(O)C#CN([O])O,135.43365317583084,"{'max_spin': '0.3967205', 'spin_buried_vol': '30.269678', 'ionization_energy': '0.8343200087547302', 'electron_affinity': '-0.039278171956539154', 'bde': '71.85648', 'bde_diff': '0.0'}"
+[O]OCC1=C2C3=C4N=NC#CC5=C3C12C#CN5C41OO1,60.55331652505057,"{'max_spin': '0.2735607', 'spin_buried_vol': '23.311527', 'ionization_energy': '1.6175190210342407', 'electron_affinity': '0.7256006598472595', 'bde': '83.476555', 'bde_diff': '-6.3318253'}"
+N=C=C1C[C]2C(=C3C#CN23)C(ON=O)=N1,62.37871253490448,"{'max_spin': '0.4356423', 'spin_buried_vol': '34.160828', 'ionization_energy': '-0.26471203565597534', 'electron_affinity': '-1.0526745319366455', 'bde': '85.64134', 'bde_diff': '-24.180885'}"
+Nc1cc#cn1[O],138.39788708516528,"{'max_spin': '0.4985641', 'spin_buried_vol': '37.18444', 'ionization_energy': '0.5636610388755798', 'electron_affinity': '-0.4407236576080322', 'bde': '71.55483', 'bde_diff': '7.3783035'}"
+N#CN([O])OC=O,75.38694283791952,"{'max_spin': '0.45812812', 'spin_buried_vol': '31.28047', 'ionization_energy': '2.3409829139709473', 'electron_affinity': '0.5341622829437256', 'bde': '79.07788', 'bde_diff': '21.861778'}"
+CC#CON(N)N=C=C(N=NC1=C=N1)OC([O])=NON,76.55152976512908,"{'max_spin': '0.50193566', 'spin_buried_vol': '25.689983', 'ionization_energy': '1.2449344396591187', 'electron_affinity': '0.25386112928390503', 'bde': '84.03549', 'bde_diff': '-0.6003113'}"
+N#CON([O])N(N=O)ON,83.70555555820467,"{'max_spin': '0.6863329', 'spin_buried_vol': '39.148785', 'ionization_energy': '2.072011947631836', 'electron_affinity': '0.7404521703720093', 'bde': '82.30042', 'bde_diff': '5.6016006'}"
+[O]NCN(O)O,74.45042645931244,"{'max_spin': '0.51737815', 'spin_buried_vol': '25.319334', 'ionization_energy': '1.4197596311569214', 'electron_affinity': '-0.6241949796676636', 'bde': '73.15308', 'bde_diff': '0.306427'}"
+CN[N]C#CN,112.2680191631828,"{'max_spin': '0.402425', 'spin_buried_vol': '32.744583', 'ionization_energy': '-0.08729397505521774', 'electron_affinity': '-1.2006443738937378', 'bde': '67.662155', 'bde_diff': '11.611549'}"
+C=C(N)N([O])C=C=O,158.73024530070168,"{'max_spin': '0.37889746', 'spin_buried_vol': '33.862823', 'ionization_energy': '0.8543651103973389', 'electron_affinity': '-0.44108524918556213', 'bde': '70.39976', 'bde_diff': '22.162369'}"
+[O]N(NO)C1=NC#C1,150.9028957571302,"{'max_spin': '0.2869349', 'spin_buried_vol': '30.920095', 'ionization_energy': '0.669464111328125', 'electron_affinity': '-0.300944983959198', 'bde': '74.71055', 'bde_diff': '-3.3879395'}"
+C=CC1=C(C(O)=C(N=C)C(C)N[O])C2(C#CC#C2)C1=O,174.55444582019533,"{'max_spin': '0.3735827', 'spin_buried_vol': '45.39468', 'ionization_energy': '0.8585138320922852', 'electron_affinity': '-0.4035035967826843', 'bde': '71.64099', 'bde_diff': '7.161461'}"
+N[N]C#CNN(O)O,89.02283260651997,"{'max_spin': '0.3822137', 'spin_buried_vol': '22.367876', 'ionization_energy': '0.18316474556922913', 'electron_affinity': '-0.8006479144096375', 'bde': '69.49898', 'bde_diff': '1.740799'}"
+N#CN(C=O)N([O])C=O,82.09151692049845,"{'max_spin': '0.5690594', 'spin_buried_vol': '34.652637', 'ionization_energy': '2.537534236907959', 'electron_affinity': '0.7768768668174744', 'bde': '78.029106', 'bde_diff': '17.015343'}"
+O=c1c2nc3nc4c(n1N(O)OO[N]2)n4o3,94.74432717050826,"{'max_spin': '0.68937016', 'spin_buried_vol': '42.69922', 'ionization_energy': '1.8431462049484253', 'electron_affinity': '0.7450432777404785', 'bde': '79.73264', 'bde_diff': '-0.09249115'}"
+NNC1=C([N]O)C#C1,93.47531008720398,"{'max_spin': '0.40435183', 'spin_buried_vol': '38.6929', 'ionization_energy': '-0.19925615191459656', 'electron_affinity': '-0.960532546043396', 'bde': '71.026306', 'bde_diff': '-3.8743362'}"
+CC([O])=C1OC2=NC1C2=O,137.59241156918662,"{'max_spin': '0.30916113', 'spin_buried_vol': '37.15942', 'ionization_energy': '1.620004415512085', 'electron_affinity': '0.1683502197265625', 'bde': '68.560555', 'bde_diff': '16.602661'}"
+CC#CNN(O)N([O])N=NC,137.63090586662292,"{'max_spin': '0.51605284', 'spin_buried_vol': '38.433548', 'ionization_energy': '0.8700666427612305', 'electron_affinity': '0.016522251069545746', 'bde': '71.368324', 'bde_diff': '4.69915'}"
+NC1=[C]C12OC2N,92.85840976238251,"{'max_spin': '0.44713455', 'spin_buried_vol': '40.215137', 'ionization_energy': '0.2749771773815155', 'electron_affinity': '-0.2306375503540039', 'bde': '101.769264', 'bde_diff': '-22.174568'}"
+COC([NH])C1=CC2(ON3C#C3)OC23N=C2C(=C23)OOO1,106.93562580006463,"{'max_spin': '0.29744008', 'spin_buried_vol': '35.866318', 'ionization_energy': '1.0295590162277222', 'electron_affinity': '0.2145477533340454', 'bde': '102.39818', 'bde_diff': '-24.924644'}"
+CC(=N)N[O],99.51496980871474,"{'max_spin': '0.42494646', 'spin_buried_vol': '24.3451', 'ionization_energy': '1.7857218980789185', 'electron_affinity': '-0.41677287220954895', 'bde': '70.65684', 'bde_diff': '11.538368'}"
+CN(O)[N]C#CNO,97.97424191236496,"{'max_spin': '0.31213847', 'spin_buried_vol': '38.581165', 'ionization_energy': '0.10475382953882217', 'electron_affinity': '-0.6200289130210876', 'bde': '70.43378', 'bde_diff': '-1.2163315'}"
+[CH2]N1N=C1ON1C(=C=O)C23ON2N=C(OC)N2OC2=C13,98.44137128761837,"{'max_spin': '0.60186094', 'spin_buried_vol': '26.716097', 'ionization_energy': '0.5668188333511353', 'electron_affinity': '-0.4032311737537384', 'bde': '96.22335', 'bde_diff': '0.0'}"
+C#CC12C#CC1(C)C#CC1=NC1(NO)N(OC)O[N]2,151.21606367826462,"{'max_spin': '0.38429895', 'spin_buried_vol': '45.47984', 'ionization_energy': '0.9142292141914368', 'electron_affinity': '-0.20198172330856323', 'bde': '87.88035', 'bde_diff': '-13.681358'}"
+CN(C)NN(C#CN)N[O],147.06828177826745,"{'max_spin': '0.46167612', 'spin_buried_vol': '30.278662', 'ionization_energy': '0.7117081880569458', 'electron_affinity': '-0.31044378876686096', 'bde': '73.19491', 'bde_diff': '2.8013306'}"
+C=C=C=CC[N]N(C)O,76.93694898911886,"{'max_spin': '0.6402235', 'spin_buried_vol': '41.741817', 'ionization_energy': '-0.2716696560382843', 'electron_affinity': '-1.2424304485321045', 'bde': '81.24291', 'bde_diff': '-12.772842'}"
+NC1(N[N]O)C=CN1,95.21763265132904,"{'max_spin': '0.7676986', 'spin_buried_vol': '33.602562', 'ionization_energy': '-0.162247434258461', 'electron_affinity': '-1.4654818773269653', 'bde': '75.42355', 'bde_diff': '-4.7152023'}"
+[N]=CN(O)C(=CC(=C=C=O)C#CN=O)N=O,81.67794434513365,"{'max_spin': '0.55578727', 'spin_buried_vol': '29.371733', 'ionization_energy': '1.7762410640716553', 'electron_affinity': '0.26910796761512756', 'bde': '101.18428', 'bde_diff': '-18.649483'}"
+ONN[N]C#COO,131.58654409646988,"{'max_spin': '0.412501', 'spin_buried_vol': '35.5037', 'ionization_energy': '0.5392736792564392', 'electron_affinity': '-0.2874581217765808', 'bde': '70.9897', 'bde_diff': '-2.7600021'}"
+NC1=C(OCN[O])N=N1,140.10194494043077,"{'max_spin': '0.31355804', 'spin_buried_vol': '22.928818', 'ionization_energy': '0.9937354326248169', 'electron_affinity': '-0.5433903932571411', 'bde': '74.20335', 'bde_diff': '-1.534523'}"
+NN=NN(C#CN=O)N1O[CH]NN=NO1,68.66695910692215,"{'max_spin': '0.4409336', 'spin_buried_vol': '34.86374', 'ionization_energy': '0.32126572728157043', 'electron_affinity': '-0.5978246331214905', 'bde': '88.990715', 'bde_diff': '-3.0221329'}"
+C[N]ONC1=NON=NN(ON)C2=C3ON(C=N2)C13O,98.81541773251124,"{'max_spin': '0.5032512', 'spin_buried_vol': '36.28206', 'ionization_energy': '1.2262815237045288', 'electron_affinity': '-0.4728041887283325', 'bde': '83.857056', 'bde_diff': '-0.7568054'}"
+N=C=C1N([O])ON1C#CN,130.9531823141234,"{'max_spin': '0.5798986', 'spin_buried_vol': '25.925056', 'ionization_energy': '0.8177749514579773', 'electron_affinity': '-0.14977356791496277', 'bde': '71.5545', 'bde_diff': '-3.4289017'}"
+COO[C]1C2OC23OC(N=O)=C2OOOOON1N=C23,130.41301869494575,"{'max_spin': '0.22739261', 'spin_buried_vol': '52.49536', 'ionization_energy': '0.8986640572547913', 'electron_affinity': '0.18331864476203918', 'bde': '92.94528', 'bde_diff': '3.173851'}"
+O[N]NC#CNO,96.74832546710968,"{'max_spin': '0.60472244', 'spin_buried_vol': '26.984447', 'ionization_energy': '0.28712964057922363', 'electron_affinity': '-1.1240274906158447', 'bde': '75.090614', 'bde_diff': '-5.9124374'}"
+N=CCC1=C(O)[CH]C#C1,123.50731952701298,"{'max_spin': '0.46802142', 'spin_buried_vol': '38.256767', 'ionization_energy': '0.7076295614242554', 'electron_affinity': '-0.5972092151641846', 'bde': '81.58216', 'bde_diff': '-4.8759766'}"
+C[N]NN=C(N)N,99.80718910694122,"{'max_spin': '0.6704826', 'spin_buried_vol': '33.331318', 'ionization_energy': '-0.39777427911758423', 'electron_affinity': '-1.735673427581787', 'bde': '76.276184', 'bde_diff': '-4.51313'}"
+CN([O])C(N)=O,105.22836625576018,"{'max_spin': '0.53350407', 'spin_buried_vol': '31.794052', 'ionization_energy': '1.5626834630966187', 'electron_affinity': '-0.25296103954315186', 'bde': '69.31689', 'bde_diff': '25.094742'}"
+N=C=C=NC(=C=C=NNO)[N]O,143.58268065324853,"{'max_spin': '0.45535016', 'spin_buried_vol': '33.1343', 'ionization_energy': '1.052056074142456', 'electron_affinity': '-0.028635255992412567', 'bde': '80.11456', 'bde_diff': '-8.901024'}"
+NC1=C(N[O])C#C1,91.08633226156235,"{'max_spin': '0.30914524', 'spin_buried_vol': '31.543594', 'ionization_energy': '-0.05643760785460472', 'electron_affinity': '-0.9018898606300354', 'bde': '66.93539', 'bde_diff': '1.6969604'}"
+C#CC(O)=C([CH]C=O)N=NC,171.73506393602918,"{'max_spin': '0.31112206', 'spin_buried_vol': '46.1964', 'ionization_energy': '0.9280940890312195', 'electron_affinity': '-0.15337637066841125', 'bde': '78.03579', 'bde_diff': '-0.7236862'}"
+C[N]C#CNOO,147.2459408044815,"{'max_spin': '0.47910088', 'spin_buried_vol': '29.178537', 'ionization_energy': '0.8401492834091187', 'electron_affinity': '-0.3726253807544708', 'bde': '78.794014', 'bde_diff': '-5.8970566'}"
+C#CN([O])C#CNN(C)O,124.4157835500581,"{'max_spin': '0.45051852', 'spin_buried_vol': '27.221992', 'ionization_energy': '1.1573742628097534', 'electron_affinity': '0.013513244688510895', 'bde': '82.62595', 'bde_diff': '-10.854683'}"
+OC1=C2CN3C#CO[CH]C2=C13,111.15361881256104,"{'max_spin': '0.2540164', 'spin_buried_vol': '48.85444', 'ionization_energy': '-0.1731926053762436', 'electron_affinity': '-0.9779758453369141', 'bde': '64.57105', 'bde_diff': '0.0'}"
+N=CN(N[O])C1=C=NN1,133.51135041032518,"{'max_spin': '0.51549214', 'spin_buried_vol': '33.63819', 'ionization_energy': '0.5823171138763428', 'electron_affinity': '-0.5762712955474854', 'bde': '74.04447', 'bde_diff': '-1.6576996'}"
+O[N]C12N=C1OCN2,140.5217916454588,"{'max_spin': '0.4110445', 'spin_buried_vol': '34.60297', 'ionization_energy': '0.7495945692062378', 'electron_affinity': '-0.4719128906726837', 'bde': '80.41021', 'bde_diff': '-7.3442383'}"
+C=C=C1N2N=NC3(ON=C3N([O])O)C13NC=C=C3N2O,139.302143573761,"{'max_spin': '0.5336702', 'spin_buried_vol': '40.985653', 'ionization_energy': '0.6229363679885864', 'electron_affinity': '-0.18152987957000732', 'bde': '73.811714', 'bde_diff': '-5.169281'}"
+[O]NN=C1NN1,148.07468289136887,"{'max_spin': '0.48694125', 'spin_buried_vol': '22.421745', 'ionization_energy': '0.9967085719108582', 'electron_affinity': '-0.28510913252830505', 'bde': '72.1793', 'bde_diff': '-0.6814194'}"
+CON(N)C1=c2nc(c(=C=[N])[nH]2)C#CC1=C1ON1NO,162.88738012313843,"{'max_spin': '0.16397214', 'spin_buried_vol': '46.085987', 'ionization_energy': '0.8322122097015381', 'electron_affinity': '0.07828401774168015', 'bde': '66.610596', 'bde_diff': '6.7619095'}"
+NCC#C[N]NO,144.16140070131846,"{'max_spin': '0.36256364', 'spin_buried_vol': '32.571346', 'ionization_energy': '0.5803517699241638', 'electron_affinity': '-0.5092249512672424', 'bde': '72.13186', 'bde_diff': '0.16194916'}"
+CC(=O)C(C([C]=N)=C=N)=C1NN=C(C=N)NN1O,92.91661942005157,"{'max_spin': '0.45451063', 'spin_buried_vol': '40.64215', 'ionization_energy': '-0.1552976667881012', 'electron_affinity': '-0.3819330632686615', 'bde': '98.12852', 'bde_diff': '-33.721878'}"
+C#CNN(OC)N(N)CC=C=[N],109.09815073013306,"{'max_spin': '0.5806358', 'spin_buried_vol': '38.12994', 'ionization_energy': '1.7287343740463257', 'electron_affinity': '-0.2205287516117096', 'bde': '69.33232', 'bde_diff': '4.139038'}"
+N#CC#CC1(C#N)N=C=C1[CH]C#N,93.22005045413971,"{'max_spin': '0.9038903', 'spin_buried_vol': '38.414566', 'ionization_energy': '1.7768758535385132', 'electron_affinity': '0.40066853165626526', 'bde': '72.162346', 'bde_diff': '0.0'}"
+CC(O)=CN=N[O],90.70376019818443,"{'max_spin': '0.47105062', 'spin_buried_vol': '26.57001', 'ionization_energy': '1.3387407064437866', 'electron_affinity': '0.2875922620296478', 'bde': '78.90907', 'bde_diff': '-4.3797073'}"
+N=NNC#CN([O])O,133.94005745649338,"{'max_spin': '0.41715088', 'spin_buried_vol': '29.797602', 'ionization_energy': '0.7947387099266052', 'electron_affinity': '-0.07590562850236893', 'bde': '71.99642', 'bde_diff': '0.0'}"
+CN1C#CN[N]ON1O,83.88115701930863,"{'max_spin': '0.48300496', 'spin_buried_vol': '31.429024', 'ionization_energy': '0.22119639813899994', 'electron_affinity': '-0.6770924925804138', 'bde': '73.64259', 'bde_diff': '2.604828'}"
+NOC#CN([O])O,154.58327718504836,"{'max_spin': '0.4338602', 'spin_buried_vol': '29.733442', 'ionization_energy': '1.1138198375701904', 'electron_affinity': '-0.001066558063030243', 'bde': '72.02842', 'bde_diff': '0.0'}"
+CCN=C1[CH]ONC#CC#CN2NC1(C1=CO1)O2,95.46919523818153,"{'max_spin': '0.2740683', 'spin_buried_vol': '32.199013', 'ionization_energy': '0.40175357460975647', 'electron_affinity': '-0.8369523286819458', 'bde': '85.00181', 'bde_diff': '-6.698036'}"
+N#C[N]NNN=N,133.97248500585556,"{'max_spin': '0.34008405', 'spin_buried_vol': '35.05257', 'ionization_energy': '1.3004543781280518', 'electron_affinity': '0.1840207874774933', 'bde': '74.48899', 'bde_diff': '-0.7413864'}"
+CC1=NC(=C=C=C(O)C=NO)[N]1,115.65769711562567,"{'max_spin': '0.61529374', 'spin_buried_vol': '35.176533', 'ionization_energy': '1.542605996131897', 'electron_affinity': '0.21170538663864136', 'bde': '75.47516', 'bde_diff': '0.12762451'}"
+N=c1[nH]c#cnc1N(NN)N[O],160.15608246837343,"{'max_spin': '0.39849237', 'spin_buried_vol': '38.898373', 'ionization_energy': '0.8358244895935059', 'electron_affinity': '-0.19854390621185303', 'bde': '70.11434', 'bde_diff': '4.498398'}"
+N#CN([O])ON,101.03904803310124,"{'max_spin': '0.45434383', 'spin_buried_vol': '29.23386', 'ionization_energy': '1.9214709997177124', 'electron_affinity': '0.2324744462966919', 'bde': '77.51391', 'bde_diff': '11.489677'}"
+C=C[N]N1OON1N=C=C(NO)C(=O)NO,146.5000145009586,"{'max_spin': '0.38768992', 'spin_buried_vol': '25.163763', 'ionization_energy': '0.7343240976333618', 'electron_affinity': '-0.3094921112060547', 'bde': '77.05969', 'bde_diff': '-6.3302307'}"
+NN(C#CN1ON2C1=C=C1C(C3=NN3)=C12)N=C=N[O],92.55040172168188,"{'max_spin': '0.69915366', 'spin_buried_vol': '38.673355', 'ionization_energy': '0.4943033456802368', 'electron_affinity': '-0.19210657477378845', 'bde': '82.814644', 'bde_diff': '-11.011711'}"
+CNC(N)(C=C1OC1=C1CC#CO1)N=C[O],110.01843971014023,"{'max_spin': '0.48298028', 'spin_buried_vol': '34.167454', 'ionization_energy': '0.7250422239303589', 'electron_affinity': '0.03623533248901367', 'bde': '103.21399', 'bde_diff': '-28.605202'}"
+C=C1N=CC#C[N]N1,166.27042490243912,"{'max_spin': '0.29755518', 'spin_buried_vol': '31.148184', 'ionization_energy': '0.9793804287910461', 'electron_affinity': '-0.2851009964942932', 'bde': '66.990776', 'bde_diff': '5.1198044'}"
+C#CNC(C)=C([O])N(C)N(C)N,114.04460124458585,"{'max_spin': '0.61141574', 'spin_buried_vol': '50.723675', 'ionization_energy': '0.16711309552192688', 'electron_affinity': '-0.8925428986549377', 'bde': '65.029015', 'bde_diff': '3.714447'}"
+CC#CNN([O])O,127.40621833290372,"{'max_spin': '0.489619', 'spin_buried_vol': '32.078384', 'ionization_energy': '0.5682153105735779', 'electron_affinity': '0.012078769505023956', 'bde': '73.61059', 'bde_diff': '0.0'}"
+CCC#CN(N)[O],163.49826616048813,"{'max_spin': '0.35831383', 'spin_buried_vol': '31.413958', 'ionization_energy': '0.901282787322998', 'electron_affinity': '-0.3533933460712433', 'bde': '75.50923', 'bde_diff': '7.9144363'}"
+CNN=C(N)O[NH],33.695990324020386,"{'max_spin': '0.8230578', 'spin_buried_vol': '24.848879', 'ionization_energy': '1.3850008249282837', 'electron_affinity': '-0.9468614459037781', 'bde': '85.500885', 'bde_diff': '-9.013275'}"
+NN=c1c(NN)c1N([O])C#CCC=O,137.95365273952484,"{'max_spin': '0.37711602', 'spin_buried_vol': '35.51607', 'ionization_energy': '0.6711171269416809', 'electron_affinity': '-0.1683153510093689', 'bde': '77.6551', 'bde_diff': '-2.588585'}"
+C#CN(CC=C)N[O],164.4997908813613,"{'max_spin': '0.47480258', 'spin_buried_vol': '38.796062', 'ionization_energy': '0.9749374985694885', 'electron_affinity': '-0.38852399587631226', 'bde': '72.5095', 'bde_diff': '3.323204'}"
+C#CC#CN1ON([O])C1C,109.01221006257191,"{'max_spin': '0.5195265', 'spin_buried_vol': '27.207253', 'ionization_energy': '1.2106000185012817', 'electron_affinity': '-0.5114206671714783', 'bde': '71.99429', 'bde_diff': '21.273094'}"
+CN=c1[c]c1,94.29336370740617,"{'max_spin': '0.6367685', 'spin_buried_vol': '27.584196', 'ionization_energy': '1.0986639261245728', 'electron_affinity': '0.14844456315040588', 'bde': '102.38304', 'bde_diff': '-14.430428'}"
+N#CN1N=CN(O)N[N]N1,98.20601160185679,"{'max_spin': '0.35752672', 'spin_buried_vol': '34.299957', 'ionization_energy': '0.3467242121696472', 'electron_affinity': '-0.6670712232589722', 'bde': '78.58552', 'bde_diff': '-6.8439407'}"
+CN(NN)NC(C1=NOCC#C1)=C(ON)N([O])C=CN,97.36481371096203,"{'max_spin': '0.34834704', 'spin_buried_vol': '39.534477', 'ionization_energy': '0.2300826609134674', 'electron_affinity': '-0.6143549084663391', 'bde': '69.32265', 'bde_diff': '-0.013061523'}"
+CCC(=C=C(N=O)NC)N[O],129.8183354139328,"{'max_spin': '0.3956528', 'spin_buried_vol': '36.07592', 'ionization_energy': '1.3221195936203003', 'electron_affinity': '-0.3683132231235504', 'bde': '69.36663', 'bde_diff': '5.773369'}"
+C=NN1C=NCO[N]N(N2C#C2)O1,105.70000870738711,"{'max_spin': '0.43644658', 'spin_buried_vol': '34.614723', 'ionization_energy': '0.15888765454292297', 'electron_affinity': '-0.44952893257141113', 'bde': '75.113434', 'bde_diff': '7.8665695'}"
+C1=N[N]N=C2OC=12,84.2735243354525,"{'max_spin': '0.41790926', 'spin_buried_vol': '35.177486', 'ionization_energy': '1.820311188697815', 'electron_affinity': '0.7896396517753601', 'bde': '82.21193', 'bde_diff': '30.0'}"
+C#CN(N)OOC([O])=NC=C,89.79080212116244,"{'max_spin': '0.4833426', 'spin_buried_vol': '24.785292', 'ionization_energy': '2.1822259426116943', 'electron_affinity': '0.8006667494773865', 'bde': '79.55396', 'bde_diff': '6.9012833'}"
+CN(C)C([NH])=C1C#CN=C(C2=C=C3N=C32)C(C#N)=CO1,114.083805339677,"{'max_spin': '0.74161464', 'spin_buried_vol': '35.239735', 'ionization_energy': '1.1951556205749512', 'electron_affinity': '0.15204507112503052', 'bde': '78.49367', 'bde_diff': '0.0'}"
+N[N]N(O)C#CNN,99.18652434859956,"{'max_spin': '0.4544698', 'spin_buried_vol': '32.419914', 'ionization_energy': '-0.15807220339775085', 'electron_affinity': '-1.1766464710235596', 'bde': '75.24983', 'bde_diff': '-4.254959'}"
+CN1[N]C(=C=CN)N1,107.92590502223797,"{'max_spin': '0.39688814', 'spin_buried_vol': '36.33724', 'ionization_energy': '0.048653874546289444', 'electron_affinity': '-0.9880548119544983', 'bde': '71.103455', 'bde_diff': '0.0'}"
+C=C1C[N]1,81.27145922183993,"{'max_spin': '0.51226014', 'spin_buried_vol': '25.47095', 'ionization_energy': '1.5716668367385864', 'electron_affinity': '-0.25684255361557007', 'bde': '81.62306', 'bde_diff': '13.992828'}"
+C#CNN(O)N(C#CN([O])O)OC(=C=NO)C=O,145.84636995834964,"{'max_spin': '0.38474214', 'spin_buried_vol': '30.365934', 'ionization_energy': '1.0336971282958984', 'electron_affinity': '0.05966673046350479', 'bde': '71.85648', 'bde_diff': '0.0'}"
+NC#CONN[O],153.46140575408936,"{'max_spin': '0.4816661', 'spin_buried_vol': '27.54471', 'ionization_energy': '0.8849763870239258', 'electron_affinity': '-0.3750961422920227', 'bde': '72.42601', 'bde_diff': '0.2702484'}"
+[C]#CN1OCN=C(C)C(=C2C#CC2=C=C(O)NCC)O1,86.03847271203993,"{'max_spin': '0.41340032', 'spin_buried_vol': '23.000408', 'ionization_energy': '1.1863105297088623', 'electron_affinity': '0.21769562363624573', 'bde': '122.090576', 'bde_diff': '-46.544144'}"
+C=C([N]O)N=C(C(=O)C1=C(c2noo2)C#C1)n1oo1,152.01115680060218,"{'max_spin': '0.31250218', 'spin_buried_vol': '33.67756', 'ionization_energy': '0.9281935691833496', 'electron_affinity': '-0.05129741504788399', 'bde': '77.02504', 'bde_diff': '-6.8198624'}"
+C#CC(=C=C1OC2[C]=NC#CN1OC1=C2N=N1)ON,106.91521990299225,"{'max_spin': '0.624314', 'spin_buried_vol': '38.13092', 'ionization_energy': '1.342862606048584', 'electron_affinity': '0.0557735338807106', 'bde': '104.71246', 'bde_diff': '-35.06244'}"
+C#CN=NN(C#C)N[O],130.18492585420609,"{'max_spin': '0.45855936', 'spin_buried_vol': '28.112894', 'ionization_energy': '1.5371800661087036', 'electron_affinity': '0.05844154208898544', 'bde': '73.81479', 'bde_diff': '6.4306946'}"
+N#CC1=CC2(C1)[N]C2=CN=O,147.85958953414644,"{'max_spin': '0.3577406', 'spin_buried_vol': '35.985424', 'ionization_energy': '1.2722288370132446', 'electron_affinity': '-0.05845550075173378', 'bde': '76.38725', 'bde_diff': '9.049469'}"
+[O]N=C1OOC=CN1OC1=NN1,101.96116683738572,"{'max_spin': '0.5253118', 'spin_buried_vol': '22.14508', 'ionization_energy': '1.1923874616622925', 'electron_affinity': '0.11328550428152084', 'bde': '87.0007', 'bde_diff': '-14.659256'}"
+O=C=C=C(CO)N(O)ON[N]O,69.46100623267037,"{'max_spin': '0.7274395', 'spin_buried_vol': '29.692533', 'ionization_energy': '0.2365696132183075', 'electron_affinity': '-0.6060224771499634', 'bde': '72.10347', 'bde_diff': '-2.5131607'}"
+[O]C(=O)C1=C(OC#CN=O)C1=C=O,56.64488726854324,"{'max_spin': '0.257063', 'spin_buried_vol': '19.498037', 'ionization_energy': '2.0397350788116455', 'electron_affinity': '1.427087664604187', 'bde': '108.46877', 'bde_diff': '30.0'}"
+NC(=C[O])CO,95.04469203948975,"{'max_spin': '0.42480516', 'spin_buried_vol': '41.28495', 'ionization_energy': '0.1314304769039154', 'electron_affinity': '-0.6732288002967834', 'bde': '67.791595', 'bde_diff': '10.246582'}"
+C#CN1C#CC(N=C)=C(O)N1[N]O,129.79995027184486,"{'max_spin': '0.22916313', 'spin_buried_vol': '45.20912', 'ionization_energy': '0.3308804929256439', 'electron_affinity': '-0.7796366810798645', 'bde': '77.54457', 'bde_diff': '-17.523571'}"
+[N]=C=CC#CC(=NOO)n1c#c[nH]1,167.53678959608078,"{'max_spin': '0.29734603', 'spin_buried_vol': '32.40409', 'ionization_energy': '1.0281087160110474', 'electron_affinity': '-0.1981928050518036', 'bde': '66.06048', 'bde_diff': '19.727386'}"
+C=C(C#N)N[O],107.3979611992836,"{'max_spin': '0.33655593', 'spin_buried_vol': '24.225758', 'ionization_energy': '1.9220918416976929', 'electron_affinity': '-0.2718527615070343', 'bde': '74.28846', 'bde_diff': '3.29171'}"
+[O]N(O)C(=C=O)OO,167.39149576425552,"{'max_spin': '0.39436767', 'spin_buried_vol': '37.921635', 'ionization_energy': '1.090909719467163', 'electron_affinity': '-0.10408543795347214', 'bde': '70.611885', 'bde_diff': '0.0'}"
+[N]=C1N=C=C2N=C(OO1)C21C#C1,111.62590710605893,"{'max_spin': '0.40649042', 'spin_buried_vol': '25.34345', 'ionization_energy': '1.2550015449523926', 'electron_affinity': '-0.14165887236595154', 'bde': '102.315506', 'bde_diff': '30.0'}"
+C#CCN([O])C#CNO,157.14886713027954,"{'max_spin': '0.46700168', 'spin_buried_vol': '30.498951', 'ionization_energy': '1.0205336809158325', 'electron_affinity': '-0.20719823241233826', 'bde': '73.62246', 'bde_diff': '-3.2466965'}"
+[O]C1(O)NC1=O,50.86435008049011,"{'max_spin': '0.54060805', 'spin_buried_vol': '27.894753', 'ionization_energy': '1.7924147844314575', 'electron_affinity': '0.9493169188499451', 'bde': '92.964134', 'bde_diff': '-5.327713'}"
+C#CC12N(N=C)[CH]C(=O)C1(C)CC2(N=O)OC1=C2N=C21,134.4803904933589,"{'max_spin': '0.14993231', 'spin_buried_vol': '50.25155', 'ionization_energy': '0.443355917930603', 'electron_affinity': '-0.37169796228408813', 'bde': '80.58814', 'bde_diff': '0.0'}"
+C=C(ON([O])C#N)C(C)=O,78.74445752586638,"{'max_spin': '0.51177496', 'spin_buried_vol': '31.24572', 'ionization_energy': '2.172109365463257', 'electron_affinity': '0.4564918577671051', 'bde': '80.06379', 'bde_diff': '14.223732'}"
+[O]N(C#CN(O)NO)N1NC=CO1,102.24761956930162,"{'max_spin': '0.44801548', 'spin_buried_vol': '32.40353', 'ionization_energy': '0.179123193025589', 'electron_affinity': '-0.19075575470924377', 'bde': '78.7347', 'bde_diff': '-13.848991'}"
+C=CC#CN([O])O,147.9895026087761,"{'max_spin': '0.3504893', 'spin_buried_vol': '29.958855', 'ionization_energy': '1.2181522846221924', 'electron_affinity': '-0.01599309593439102', 'bde': '72.68645', 'bde_diff': '0.0'}"
+CN1ON(C2=C=C=C2)C1[N]N,98.87930339574817,"{'max_spin': '0.4338427', 'spin_buried_vol': '31.576897', 'ionization_energy': '-0.19226980209350586', 'electron_affinity': '-1.3222167491912842', 'bde': '79.601456', 'bde_diff': '-1.3936768'}"
+O=CC#COC1=C(C2(OO)N=N2)[N]ON=CC1=O,114.71334689855576,"{'max_spin': '0.2959371', 'spin_buried_vol': '33.416447', 'ionization_energy': '2.0966765880584717', 'electron_affinity': '0.7769717574119568', 'bde': '62.291668', 'bde_diff': '23.209713'}"
+N[N]C1C=N1,104.30510003651891,"{'max_spin': '0.5264238', 'spin_buried_vol': '31.665678', 'ionization_energy': '0.23471643030643463', 'electron_affinity': '-1.3583178520202637', 'bde': '76.47487', 'bde_diff': '3.9638214'}"
+CN1C#C[N]OON1O,94.20970640863692,"{'max_spin': '0.53843534', 'spin_buried_vol': '29.565924', 'ionization_energy': '1.147655963897705', 'electron_affinity': '0.3267347514629364', 'bde': '77.078064', 'bde_diff': '0.37722015'}"
+CN[N]N,93.49321174621582,"{'max_spin': '0.70216274', 'spin_buried_vol': '28.601349', 'ionization_energy': '-0.9329004287719727', 'electron_affinity': '-2.141892671585083', 'bde': '68.4025', 'bde_diff': '4.8872604'}"
+C=C=C=NC=CN(O)[N]NCC,94.42424440383911,"{'max_spin': '0.47266212', 'spin_buried_vol': '42.548546', 'ionization_energy': '-0.29929348826408386', 'electron_affinity': '-1.1873756647109985', 'bde': '71.57303', 'bde_diff': '-0.5694351'}"
+[CH2]ON(NN)N(C#N)N1C(=C=C2C(=CO)N2OC)N1C,51.910758699689595,"{'max_spin': '0.8255142', 'spin_buried_vol': '34.08226', 'ionization_energy': '0.25226277112960815', 'electron_affinity': '-0.5316940546035767', 'bde': '98.355385', 'bde_diff': '-24.575066'}"
+N#CN(N=O)N[O],82.95059955120087,"{'max_spin': '0.50791603', 'spin_buried_vol': '33.3464', 'ionization_energy': '2.4391045570373535', 'electron_affinity': '0.441013365983963', 'bde': '75.03146', 'bde_diff': '3.8476715'}"
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+C=COC(C(=O)N[O])=C1N=C2C13OOC1N=NC#CC213,121.49411597847941,"{'max_spin': '0.21964721', 'spin_buried_vol': '44.78602', 'ionization_energy': '1.9454609155654907', 'electron_affinity': '0.5420691967010498', 'bde': '79.94921', 'bde_diff': '5.546028'}"
+CN(O)C1=NON[N]ONNN=C1,133.81748790400368,"{'max_spin': '0.57301795', 'spin_buried_vol': '30.160868', 'ionization_energy': '0.6196036338806152', 'electron_affinity': '-0.5484631657600403', 'bde': '76.362564', 'bde_diff': '-6.2616425'}"
+N=C1NC(C(=O)O)N(N(N)[O])OC#CC#COC1=C=O,159.60923257257258,"{'max_spin': '0.3512558', 'spin_buried_vol': '46.831203', 'ionization_energy': '0.9200592041015625', 'electron_affinity': '-0.013121776282787323', 'bde': '76.486275', 'bde_diff': '2.3847427'}"
+[O]N=NN(O)C1=NN2COC12O,55.827527012143825,"{'max_spin': '0.44489658', 'spin_buried_vol': '19.44844', 'ionization_energy': '1.2412505149841309', 'electron_affinity': '0.4576786160469055', 'bde': '83.18837', 'bde_diff': '-4.6967087'}"
+N=C1O[CH]ON(n2oc(=O)c(=O)o2)C#CN=C2C(N)=C12,63.86274268797465,"{'max_spin': '0.7873096', 'spin_buried_vol': '34.706833', 'ionization_energy': '0.4108561873435974', 'electron_affinity': '-0.4713232219219208', 'bde': '96.94231', 'bde_diff': '0.0'}"
+N=NCC1=NCN[N]OC1=C1OO1,159.21830273526055,"{'max_spin': '0.339689', 'spin_buried_vol': '38.193573', 'ionization_energy': '0.6471014022827148', 'electron_affinity': '-0.3576509356498718', 'bde': '72.29227', 'bde_diff': '-8.331871'}"
+[O]NOC1=C(O)N=N1,136.43650297607692,"{'max_spin': '0.31174687', 'spin_buried_vol': '24.22945', 'ionization_energy': '1.2905856370925903', 'electron_affinity': '-0.06937380880117416', 'bde': '72.19468', 'bde_diff': '-12.3355255'}"
+N=NC(O)=C(O)N[O],157.62084698677063,"{'max_spin': '0.33731705', 'spin_buried_vol': '34.788853', 'ionization_energy': '1.0483248233795166', 'electron_affinity': '-0.47948676347732544', 'bde': '69.15853', 'bde_diff': '-6.915676'}"
+N#CN(C=N)N([O])O,123.88352005822317,"{'max_spin': '0.46605086', 'spin_buried_vol': '39.13665', 'ionization_energy': '1.2170900106430054', 'electron_affinity': '0.22076940536499023', 'bde': '76.00336', 'bde_diff': '0.0'}"
+[O]N1CN1N=C1NOC(O)O1,108.12175750732425,"{'max_spin': '0.6290016', 'spin_buried_vol': '24.649124', 'ionization_energy': '1.3491973876953125', 'electron_affinity': '-0.054299063980579376', 'bde': '79.35394', 'bde_diff': '-3.465744'}"
+[CH2]NN=C=C1C#CC(N=NC(=C=C(N)N)ON)=C1N=O,86.86979145663125,"{'max_spin': '0.440707', 'spin_buried_vol': '40.218285', 'ionization_energy': '0.26890501379966736', 'electron_affinity': '-0.44225600361824036', 'bde': '94.87522', 'bde_diff': '-12.459007'}"
+[O]C#CN(O)NNO,112.65076895271028,"{'max_spin': '0.40964743', 'spin_buried_vol': '40.043243', 'ionization_energy': '1.1478276252746582', 'electron_affinity': '0.5406179428100586', 'bde': '65.71668', 'bde_diff': '6.8721848'}"
+N=C1N=CC(=C=O)C2=C1C([O])=N2,60.07561480998993,"{'max_spin': '0.5120321', 'spin_buried_vol': '35.67722', 'ionization_energy': '1.6686749458312988', 'electron_affinity': '0.9914986491203308', 'bde': '86.25832', 'bde_diff': '9.342979'}"
+CNCC(=NNC)N(N=C=N)C1=CN2[N]C(=N)C2=C=N1,141.24035601956504,"{'max_spin': '0.54628336', 'spin_buried_vol': '38.915012', 'ionization_energy': '0.9598628282546997', 'electron_affinity': '0.033227384090423584', 'bde': '65.82234', 'bde_diff': '10.521629'}"
+C[C](N)OC(=NN=O)C1=NOn2oc3oc=3c1c2C,78.83950060606003,"{'max_spin': '0.30224243', 'spin_buried_vol': '43.951622', 'ionization_energy': '-0.7717637419700623', 'electron_affinity': '-0.891524612903595', 'bde': '91.58104', 'bde_diff': '-5.0156784'}"
+CC[N]O,53.46693778038026,"{'max_spin': '0.79199517', 'spin_buried_vol': '29.778198', 'ionization_energy': '1.3176298141479492', 'electron_affinity': '-1.4477647542953491', 'bde': '79.789734', 'bde_diff': '-8.352203'}"
+C=C=CN[O],111.45336495978489,"{'max_spin': '0.36793914', 'spin_buried_vol': '27.784023', 'ionization_energy': '1.163390040397644', 'electron_affinity': '-0.5853005647659302', 'bde': '68.6341', 'bde_diff': '6.5751038'}"
+CON(C#CO)N[O],132.30904122761316,"{'max_spin': '0.49303818', 'spin_buried_vol': '27.054417', 'ionization_energy': '1.2708723545074463', 'electron_affinity': '-0.12526652216911316', 'bde': '72.460556', 'bde_diff': '-7.3896255'}"
+[O]C=C1C=CN1,103.28755082402911,"{'max_spin': '0.51705897', 'spin_buried_vol': '33.56981', 'ionization_energy': '0.3188689351081848', 'electron_affinity': '-0.42467355728149414', 'bde': '70.7223', 'bde_diff': '-5.302742'}"
+O[N]NC1=C(O)N1,79.40631783008575,"{'max_spin': '0.56411165', 'spin_buried_vol': '32.6119', 'ionization_energy': '-0.3281228542327881', 'electron_affinity': '-1.1252814531326294', 'bde': '76.06227', 'bde_diff': '-14.648376'}"
+CNN=C=C(C)[N]O,84.53836193255015,"{'max_spin': '0.4897192', 'spin_buried_vol': '33.484966', 'ionization_energy': '0.2658688724040985', 'electron_affinity': '-0.6224984526634216', 'bde': '74.12968', 'bde_diff': '-4.8947296'}"
+CC#CN(NN)N([O])O,137.78220521552223,"{'max_spin': '0.45262745', 'spin_buried_vol': '40.450382', 'ionization_energy': '0.569656491279602', 'electron_affinity': '-0.060851745307445526', 'bde': '74.62429', 'bde_diff': '0.0'}"
+[O]C(=C=O)OC#CC(=O)N=O,137.12458282709122,"{'max_spin': '0.40193698', 'spin_buried_vol': '32.22143', 'ionization_energy': '1.550437092781067', 'electron_affinity': '-0.021355219185352325', 'bde': '68.00194', 'bde_diff': '30.0'}"
+[O]NC1=C=C2OC12O,144.39196181297302,"{'max_spin': '0.80599606', 'spin_buried_vol': '34.691765', 'ionization_energy': '0.8735724091529846', 'electron_affinity': '-0.28161439299583435', 'bde': '67.21419', 'bde_diff': '-1.8740997'}"
+CC12NC1=C2[N]CO,110.720156788826,"{'max_spin': '0.71177095', 'spin_buried_vol': '38.55377', 'ionization_energy': '0.6374269723892212', 'electron_affinity': '-0.1240282878279686', 'bde': '81.26535', 'bde_diff': '-4.203964'}"
+[N]=C1CN=C1C#CN=NN,101.55810451507568,"{'max_spin': '0.60476935', 'spin_buried_vol': '26.83188', 'ionization_energy': '0.9884675741195679', 'electron_affinity': '-0.5703295469284058', 'bde': '89.864456', 'bde_diff': '-6.7785263'}"
+N#CC1=NN=C1C(=C[NH])NN,155.67054963111877,"{'max_spin': '0.3552817', 'spin_buried_vol': '48.434635', 'ionization_energy': '0.9071239829063416', 'electron_affinity': '0.0809381827712059', 'bde': '71.142296', 'bde_diff': '-0.21465302'}"
+CC(=C=C(O)C1=C(C)O1)[N]O,169.9804407954216,"{'max_spin': '0.41455123', 'spin_buried_vol': '49.294716', 'ionization_energy': '0.6531906723976135', 'electron_affinity': '-0.43121981620788574', 'bde': '74.63154', 'bde_diff': '-5.0108643'}"
+[O]C(NNCO)=C1CNO1,158.07734127555574,"{'max_spin': '0.40687343', 'spin_buried_vol': '43.590603', 'ionization_energy': '0.7532030344009399', 'electron_affinity': '-0.5249161720275879', 'bde': '65.26322', 'bde_diff': '4.7523575'}"
+[CH2]C=C1CC#CC2C(C)=C12,116.45783019065858,"{'max_spin': '0.27591813', 'spin_buried_vol': '44.703667', 'ionization_energy': '0.3062272071838379', 'electron_affinity': '-0.9723600149154663', 'bde': '80.51998', 'bde_diff': '-1.7124176'}"
+NC(N[O])=C(O)C=O,140.44446086883542,"{'max_spin': '0.40578413', 'spin_buried_vol': '34.60504', 'ionization_energy': '1.1349680423736572', 'electron_affinity': '-0.5014317035675049', 'bde': '69.39673', 'bde_diff': '-4.265297'}"
+NC(N=O)=C([N]O)NO,155.36675103647366,"{'max_spin': '0.3336288', 'spin_buried_vol': '37.678238', 'ionization_energy': '1.215442180633545', 'electron_affinity': '0.09710492193698883', 'bde': '65.28591', 'bde_diff': '0.0'}"
+N#CN([O])NN,97.3545433197703,"{'max_spin': '0.5042198', 'spin_buried_vol': '28.988947', 'ionization_energy': '1.6473665237426758', 'electron_affinity': '0.2725454866886139', 'bde': '79.64018', 'bde_diff': '-1.6967163'}"
+C1=NC#C[N]N2COC#CC=1OO2,108.70811831951141,"{'max_spin': '0.59695107', 'spin_buried_vol': '38.55567', 'ionization_energy': '1.529935359954834', 'electron_affinity': '0.36474284529685974', 'bde': '74.975464', 'bde_diff': '20.216316'}"
+N#CC#CN1C=C=C=N[N]OCO1,129.52571944679534,"{'max_spin': '0.4980792', 'spin_buried_vol': '35.55276', 'ionization_energy': '1.23660409450531', 'electron_affinity': '0.03309796005487442', 'bde': '80.58699', 'bde_diff': '6.8324127'}"
+CN(C#COC=C(O)N[O])NNN=N,142.54732984304428,"{'max_spin': '0.3051956', 'spin_buried_vol': '32.80711', 'ionization_energy': '0.6867830753326416', 'electron_affinity': '-0.6380138993263245', 'bde': '69.71548', 'bde_diff': '-2.592842'}"
+[O]NOC#COO,136.31002032756805,"{'max_spin': '0.47933644', 'spin_buried_vol': '26.149649', 'ionization_energy': '1.231479525566101', 'electron_affinity': '-0.16023990511894226', 'bde': '74.41417', 'bde_diff': '5.5650177'}"
+CC#CN([O])NN,159.49458751508166,"{'max_spin': '0.3908395', 'spin_buried_vol': '37.15278', 'ionization_energy': '0.8239996433258057', 'electron_affinity': '-0.21691566705703735', 'bde': '75.7602', 'bde_diff': '-0.23795319'}"
+C=CC([O])=C=C(C)C(=C=N)C1=NN1,125.38280773162842,"{'max_spin': '0.52538157', 'spin_buried_vol': '51.651886', 'ionization_energy': '0.7356246709823608', 'electron_affinity': '-0.07813512533903122', 'bde': '88.87257', 'bde_diff': '-27.996483'}"
+CN([NH])C(=O)NC1=C(NON=C=N)N=N1,132.946673486914,"{'max_spin': '0.5286258', 'spin_buried_vol': '32.058033', 'ionization_energy': '0.8391755819320679', 'electron_affinity': '-0.40005233883857727', 'bde': '82.237', 'bde_diff': '-14.203522'}"
+C=C(C)[C](C)C#CN,116.17265936306543,"{'max_spin': '0.3772603', 'spin_buried_vol': '47.998627', 'ionization_energy': '-0.15649297833442688', 'electron_affinity': '-1.1521720886230469', 'bde': '75.428856', 'bde_diff': '10.039169'}"
+NC#CC=C[N]N,117.5229130291513,"{'max_spin': '0.30026', 'spin_buried_vol': '33.868015', 'ionization_energy': '-0.007958795875310898', 'electron_affinity': '-1.1121925115585327', 'bde': '69.623184', 'bde_diff': '11.381577'}"
+N#CC([N]O)C1=C2OOC(C=NN1)O2,56.52230501174928,"{'max_spin': '0.66787696', 'spin_buried_vol': '38.385773', 'ionization_energy': '1.3753753900527954', 'electron_affinity': '-0.77700275182724', 'bde': '82.92523', 'bde_diff': '-11.202965'}"
+C[C]1OC2OC3(CO)C4=C(C#C4)N2N13,68.37812519073486,"{'max_spin': '0.6528125', 'spin_buried_vol': '51.01875', 'ionization_energy': '-0.8291137218475342', 'electron_affinity': '-0.8698869347572327', 'bde': '90.94736', 'bde_diff': '1.4629135'}"
+C[N]N(O)On1c#c[nH]1,71.83135032653809,"{'max_spin': '0.25319767', 'spin_buried_vol': '34.491234', 'ionization_energy': '-0.11892955750226974', 'electron_affinity': '-0.6238994598388672', 'bde': '89.132065', 'bde_diff': '-13.925781'}"
+[NH]C1=CNC2=C=C3OOC231,83.47202610969545,"{'max_spin': '0.93673646', 'spin_buried_vol': '37.34561', 'ionization_energy': '0.3610192537307739', 'electron_affinity': '-0.7961503267288208', 'bde': '78.54314', 'bde_diff': '-12.971542'}"
+N#CN1C2=NN(N3C#C3)ON(NNN[O])OC1=N2,104.89892948525292,"{'max_spin': '0.33056027', 'spin_buried_vol': '33.01313', 'ionization_energy': '0.383211612701416', 'electron_affinity': '-0.4914710819721222', 'bde': '66.15373', 'bde_diff': '6.2546616'}"
+CC(=N[O])NO,122.29193339177539,"{'max_spin': '0.48159072', 'spin_buried_vol': '24.621685', 'ionization_energy': '1.11366868019104', 'electron_affinity': '-0.05098127946257591', 'bde': '86.460396', 'bde_diff': '-15.573883'}"
+CON1NC23NNC2=C(C#N)C2(N1)O[C]32,107.2263593673706,"{'max_spin': '0.82980776', 'spin_buried_vol': '48.716747', 'ionization_energy': '0.7628960013389587', 'electron_affinity': '-0.0803629532456398', 'bde': '104.71902', 'bde_diff': '-29.462158'}"
+C#CC([O])=C1C#CC1=NN(C)C,143.49879053660806,"{'max_spin': '0.2963699', 'spin_buried_vol': '37.23907', 'ionization_energy': '0.5806037187576294', 'electron_affinity': '0.0700710341334343', 'bde': '76.682106', 'bde_diff': '14.506874'}"
+NN([O])C#COO,161.4673593044281,"{'max_spin': '0.39435685', 'spin_buried_vol': '31.185202', 'ionization_energy': '1.0627931356430054', 'electron_affinity': '-0.1559848189353943', 'bde': '75.574684', 'bde_diff': '7.847481'}"
+C#CN(O)C#CN[O],125.64972610984529,"{'max_spin': '0.39024377', 'spin_buried_vol': '25.882927', 'ionization_energy': '1.4895672798156738', 'electron_affinity': '-0.14716216921806335', 'bde': '71.07913', 'bde_diff': '2.5419312'}"
+CN([O])C#CNNN,151.92485206467765,"{'max_spin': '0.3829376', 'spin_buried_vol': '33.66678', 'ionization_energy': '0.7236016988754272', 'electron_affinity': '-0.5008870959281921', 'bde': '70.523766', 'bde_diff': '-4.1088333'}"
+NN(O)C1=C=C2N=NC=COON([N]C#C1)OO2,116.69266012736729,"{'max_spin': '0.29759148', 'spin_buried_vol': '49.676796', 'ionization_energy': '1.3367727994918823', 'electron_affinity': '0.38908204436302185', 'bde': '76.46687', 'bde_diff': '-7.3764954'}"
+C#CC1=NN2[CH]C#CC3=C2C=C=C=C3C#C1,177.24275696277618,"{'max_spin': '0.24651617', 'spin_buried_vol': '39.568565', 'ionization_energy': '0.8882046937942505', 'electron_affinity': '-0.3766854405403137', 'bde': '76.19671', 'bde_diff': '0.0'}"
+[O]N1ON=C2OC2=C2NC21,148.53982880924428,"{'max_spin': '0.4366816', 'spin_buried_vol': '39.346497', 'ionization_energy': '1.0192145109176636', 'electron_affinity': '0.07962533086538315', 'bde': '74.29432', 'bde_diff': '1.3921356'}"
+NC=c1[nH]c(N)c2c1=C1[C](N=C1ONN)O2,62.28484237194061,"{'max_spin': '0.5195628', 'spin_buried_vol': '38.26298', 'ionization_energy': '-0.5698685050010681', 'electron_affinity': '-1.2669916152954102', 'bde': '98.83512', 'bde_diff': '-23.513855'}"
+NC1=C(ONNO)[N]1,55.330754637718194,"{'max_spin': '0.6751116', 'spin_buried_vol': '31.137535', 'ionization_energy': '-0.1995854526758194', 'electron_affinity': '-0.7026819586753845', 'bde': '58.786346', 'bde_diff': '10.960777'}"
+[O]n1c#ccc1,162.99991697072983,"{'max_spin': '0.30255964', 'spin_buried_vol': '28.1279', 'ionization_energy': '0.994888186454773', 'electron_affinity': '-0.1583130955696106', 'bde': '72.43052', 'bde_diff': '43.95131'}"
+CC1(C(=C=N)NN)[C]=C1,91.64995044469833,"{'max_spin': '0.45690158', 'spin_buried_vol': '39.49503', 'ionization_energy': '0.23101425170898438', 'electron_affinity': '-0.2588315010070801', 'bde': '106.00088', 'bde_diff': '-46.699173'}"
+C#CON(N)N(O)C(=C=C1C(N=O)=NN1C[O])NOC,34.74548041820526,"{'max_spin': '0.8191777', 'spin_buried_vol': '25.704365', 'ionization_energy': '1.439659833908081', 'electron_affinity': '0.7033213973045349', 'bde': '105.21738', 'bde_diff': '-31.951424'}"
+NC#C[N]OO,149.58862589086806,"{'max_spin': '0.51719207', 'spin_buried_vol': '30.844948', 'ionization_energy': '0.724256694316864', 'electron_affinity': '-0.4337027072906494', 'bde': '73.55001', 'bde_diff': '7.9628296'}"
+NC=NNN1[N]C1=C=O,125.02708299670903,"{'max_spin': '0.6638822', 'spin_buried_vol': '29.451283', 'ionization_energy': '0.7153587341308594', 'electron_affinity': '-0.3503519594669342', 'bde': '80.87214', 'bde_diff': '-1.3944397'}"
+CC(=C=C=[N])OO,112.9974789619446,"{'max_spin': '0.46123672', 'spin_buried_vol': '38.002884', 'ionization_energy': '1.8509446382522583', 'electron_affinity': '-0.07596405595541', 'bde': '77.18495', 'bde_diff': '3.3121567'}"
+CN1N(N[O])C(=O)C2=NC(=O)C#CC2=C2C(=NN)N21,120.78358292579651,"{'max_spin': '0.25675762', 'spin_buried_vol': '33.621464', 'ionization_energy': '0.8068439960479736', 'electron_affinity': '0.3875541388988495', 'bde': '72.37756', 'bde_diff': '6.864029'}"
+NC(=C[O])NO,86.26629894971846,"{'max_spin': '0.26712885', 'spin_buried_vol': '26.050268', 'ionization_energy': '-0.36934199929237366', 'electron_affinity': '-0.7395945191383362', 'bde': '62.95266', 'bde_diff': '6.5249557'}"
+[CH]=C(N)C1=C2C3=C=C4C(=C3C42N=O)N=NN1C1=NC#C1,105.90527757150787,"{'max_spin': '0.75612205', 'spin_buried_vol': '40.140278', 'ionization_energy': '1.0618748664855957', 'electron_affinity': '0.11427228897809982', 'bde': '112.39546', 'bde_diff': '-22.64624'}"
+N#COC12C=C3C=C4C=C4N=C1C21C[C]3C1=O,126.99275946617126,"{'max_spin': '0.44550812', 'spin_buried_vol': '49.268166', 'ionization_energy': '0.8249905109405518', 'electron_affinity': '0.040658771991729736', 'bde': '99.818474', 'bde_diff': '0.032852173'}"
+CN(O)C#CC12C(=C(C#CN=N)N=O)C1(N[O])ON2O,122.59944725036621,"{'max_spin': '0.40230846', 'spin_buried_vol': '42.71487', 'ionization_energy': '1.5433564186096191', 'electron_affinity': '0.3437521755695343', 'bde': '72.54272', 'bde_diff': '-3.574051'}"
+OC#C[N]NO,123.3694982443537,"{'max_spin': '0.41761282', 'spin_buried_vol': '32.20174', 'ionization_energy': '0.4978925287723541', 'electron_affinity': '-0.5021507740020752', 'bde': '71.15178', 'bde_diff': '-6.1372604'}"
+NC(N)=C([O])NO,68.88371294736861,"{'max_spin': '0.44793525', 'spin_buried_vol': '39.315964', 'ionization_energy': '-0.5075875520706177', 'electron_affinity': '-1.00653076171875', 'bde': '57.190536', 'bde_diff': '0.6242142'}"
+O=NC1=N[N]1,102.2047545654433,"{'max_spin': '0.45040473', 'spin_buried_vol': '24.77788', 'ionization_energy': '2.256477117538452', 'electron_affinity': '0.672650158405304', 'bde': '73.0818', 'bde_diff': '30.0'}"
+NC1OC12[C]1CCC12,111.04242939608437,"{'max_spin': '0.69606197', 'spin_buried_vol': '40.09664', 'ionization_energy': '0.7220079898834229', 'electron_affinity': '-0.5630103945732117', 'bde': '108.84872', 'bde_diff': '-11.131363'}"
+OOOC#CN1[N]NO1,119.52038550376892,"{'max_spin': '0.70990574', 'spin_buried_vol': '30.015673', 'ionization_energy': '0.6591853499412537', 'electron_affinity': '-0.8587775826454163', 'bde': '74.18618', 'bde_diff': '-0.30480194'}"
+N#CNN(C#N)[N]N,125.91906881332399,"{'max_spin': '0.5155709', 'spin_buried_vol': '36.296364', 'ionization_energy': '0.7436873912811279', 'electron_affinity': '-0.6901537179946899', 'bde': '79.22633', 'bde_diff': '1.3493652'}"
+N#C[N]N(N=O)C(=N)N,94.35257583856583,"{'max_spin': '0.43278262', 'spin_buried_vol': '40.991707', 'ionization_energy': '2.272468328475952', 'electron_affinity': '0.9731055498123169', 'bde': '83.752335', 'bde_diff': '18.16645'}"
+CC(C)C#CN([O])C#N,52.37093651294708,"{'max_spin': '0.4905042', 'spin_buried_vol': '26.896147', 'ionization_energy': '2.269630193710327', 'electron_affinity': '0.449209600687027', 'bde': '84.23525', 'bde_diff': '0.6982269'}"
+[O]C(OC1=NNC1=O)=C1N=C=N1,80.31140697002411,"{'max_spin': '0.660513', 'spin_buried_vol': '29.450256', 'ionization_energy': '1.6200202703475952', 'electron_affinity': '0.3610966205596924', 'bde': '59.03648', 'bde_diff': '40.975605'}"
+[O]NNC#CNO,141.37524827037538,"{'max_spin': '0.5017899', 'spin_buried_vol': '27.478855', 'ionization_energy': '0.6697961091995239', 'electron_affinity': '-0.4861316978931427', 'bde': '72.29381', 'bde_diff': '-3.115631'}"
+CN(C#N)N([O])O,142.83903259038925,"{'max_spin': '0.4737393', 'spin_buried_vol': '38.368996', 'ionization_energy': '1.166242241859436', 'electron_affinity': '0.1269339919090271', 'bde': '74.12852', 'bde_diff': '0.0'}"
+[O]N1ON2N=C=C2N(O)N2C#CC1(OO)N=NN2,135.06656758274352,"{'max_spin': '0.29003426', 'spin_buried_vol': '32.704247', 'ionization_energy': '1.0663952827453613', 'electron_affinity': '0.14510351419448853', 'bde': '78.15592', 'bde_diff': '-9.862701'}"
+C=C[N]Nn1c#cc#cc(N)c(NN)[nH]1,146.79390487500604,"{'max_spin': '0.28855854', 'spin_buried_vol': '24.390474', 'ionization_energy': '0.7652660012245178', 'electron_affinity': '-0.2500235140323639', 'bde': '77.281815', 'bde_diff': '-10.108231'}"
+C1=N[N]C=1N=C1C#CC1,137.03639805316925,"{'max_spin': '0.8763527', 'spin_buried_vol': '31.824083', 'ionization_energy': '1.0295363664627075', 'electron_affinity': '-0.12268582731485367', 'bde': '76.92535', 'bde_diff': '10.977509'}"
+C=NN([O])C=O,102.49358284473422,"{'max_spin': '0.5025882', 'spin_buried_vol': '31.904905', 'ionization_energy': '1.8798645734786987', 'electron_affinity': '0.4778561592102051', 'bde': '77.80851', 'bde_diff': '18.64849'}"
+N=NC#CN([O])O,126.45612208332335,"{'max_spin': '0.34701627', 'spin_buried_vol': '26.964716', 'ionization_energy': '1.3851271867752075', 'electron_affinity': '0.15947261452674866', 'bde': '73.529045', 'bde_diff': '-8.199455'}"
+N#CC(=C=O)C1(C(=O)N[O])C#CN1NO,128.80072735037123,"{'max_spin': '0.47879642', 'spin_buried_vol': '46.875046', 'ionization_energy': '0.5365602970123291', 'electron_affinity': '-0.15212658047676086', 'bde': '79.480446', 'bde_diff': '-7.146515'}"
+CNC1=NN(C[O])C(=C=O)C#COO1,81.26183771235603,"{'max_spin': '0.66177255', 'spin_buried_vol': '35.679718', 'ionization_energy': '1.0021388530731201', 'electron_affinity': '0.28240635991096497', 'bde': '108.33051', 'bde_diff': '-25.597626'}"
+C#CN=NN([O])NO,123.98266680751529,"{'max_spin': '0.4239042', 'spin_buried_vol': '35.875523', 'ionization_energy': '1.4381200075149536', 'electron_affinity': '0.22984468936920166', 'bde': '74.17165', 'bde_diff': '-0.28274536'}"
+[O]N1C2=CC(=O)C#CC2=C1NOO,110.91101908683775,"{'max_spin': '0.281312', 'spin_buried_vol': '44.731297', 'ionization_energy': '1.2677103281021118', 'electron_affinity': '0.44943442940711975', 'bde': '70.182396', 'bde_diff': '0.5765381'}"
+CC(N)N([O])OOOC1=NN1,164.0371345281601,"{'max_spin': '0.4642251', 'spin_buried_vol': '37.24839', 'ionization_energy': '0.9953279495239258', 'electron_affinity': '-0.2865672707557678', 'bde': '71.417015', 'bde_diff': '1.4671707'}"
+CN([O])NC(=C=C=O)NN,128.93478320326125,"{'max_spin': '0.45926997', 'spin_buried_vol': '40.381615', 'ionization_energy': '0.4908222258090973', 'electron_affinity': '-0.6459802389144897', 'bde': '73.161545', 'bde_diff': '5.2901'}"
+C=NC1([O])CN=NC23C4=NOOC2=C1N(C#C4)N3C#N,61.060163259506226,"{'max_spin': '0.6553575', 'spin_buried_vol': '43.828037', 'ionization_energy': '1.8652276992797852', 'electron_affinity': '1.0478771924972534', 'bde': '107.62353', 'bde_diff': '-25.76799'}"
+C#CCC#C[N]N,131.69309140103204,"{'max_spin': '0.34307387', 'spin_buried_vol': '26.812304', 'ionization_energy': '0.7096930742263794', 'electron_affinity': '-0.9013184309005737', 'bde': '73.263664', 'bde_diff': '3.8883972'}"
+[CH2]N1N2On3c#cn4c(cnc34)C12C,66.38835546693632,"{'max_spin': '0.4792062', 'spin_buried_vol': '31.873684', 'ionization_energy': '0.0070887841284275055', 'electron_affinity': '-0.9553443789482117', 'bde': '97.420784', 'bde_diff': '0.0'}"
+CN([N]N)N1OC23N=C1C21C24C#CC5=NC2(O3)C51OO4,116.07072462354387,"{'max_spin': '0.46193564', 'spin_buried_vol': '63.50426', 'ionization_energy': '0.24734526872634888', 'electron_affinity': '-0.6104763746261597', 'bde': '71.557304', 'bde_diff': '7.3722153'}"
+NC#CN([O])NNO,151.19400477409363,"{'max_spin': '0.43831754', 'spin_buried_vol': '38.402687', 'ionization_energy': '0.8068848848342896', 'electron_affinity': '-0.16704893112182617', 'bde': '73.8906', 'bde_diff': '-1.3017349'}"
+CN=c1c2c1OC([N]NO)=CC#C2,173.5457022190094,"{'max_spin': '0.29873836', 'spin_buried_vol': '38.48262', 'ionization_energy': '0.9386767745018005', 'electron_affinity': '-0.21176883578300476', 'bde': '72.084015', 'bde_diff': '-0.16985321'}"
+C=C([NH])C=NC(NN)=C1OC(C2(C#N)CO2)n2c#cn21,72.65687370300293,"{'max_spin': '0.30788708', 'spin_buried_vol': '38.051228', 'ionization_energy': '0.23120811581611633', 'electron_affinity': '-0.6194817423820496', 'bde': '90.857254', 'bde_diff': '-19.00444'}"
+C=NN(N=O)OOC(=C=C([O])NO)N=Nn1c#co1,183.36071747541428,"{'max_spin': '0.34876862', 'spin_buried_vol': '50.79915', 'ionization_energy': '0.9909849166870117', 'electron_affinity': '-0.1373746395111084', 'bde': '74.21702', 'bde_diff': '-4.0997086'}"
+O=C1CC(=[C]O)C1=C1C2=NN1C2,86.96412752355849,"{'max_spin': '0.69239646', 'spin_buried_vol': '33.861805', 'ionization_energy': '0.7692642211914062', 'electron_affinity': '0.19792664051055908', 'bde': '108.77976', 'bde_diff': '-38.679047'}"
+C=C(N=O)ON[O],134.14850449562073,"{'max_spin': '0.48620784', 'spin_buried_vol': '33.458897', 'ionization_energy': '1.3688571453094482', 'electron_affinity': '-0.18384358286857605', 'bde': '73.11814', 'bde_diff': '3.5044785'}"
+N=CN=CC1=C(NO)N(O)CO[N]OC#C1,108.75938890661511,"{'max_spin': '0.54470325', 'spin_buried_vol': '29.987253', 'ionization_energy': '0.43940144777297974', 'electron_affinity': '-0.2870866358280182', 'bde': '76.5603', 'bde_diff': '-8.354523'}"
+CC#CC1=C2N=C2C1(C#N)[N]O,100.98194345406124,"{'max_spin': '0.44153953', 'spin_buried_vol': '40.196815', 'ionization_energy': '1.477769374847412', 'electron_affinity': '0.24328702688217163', 'bde': '85.321014', 'bde_diff': '-11.312065'}"
+C=C(N)N[N]N,102.9123569726944,"{'max_spin': '0.5871064', 'spin_buried_vol': '32.267677', 'ionization_energy': '-0.5511244535446167', 'electron_affinity': '-1.8548802137374878', 'bde': '72.80566', 'bde_diff': '6.5060043'}"
+C[N]NC1=C2C#CCC2(ON)C1,116.40883523225786,"{'max_spin': '0.29557738', 'spin_buried_vol': '41.242245', 'ionization_energy': '0.050851572304964066', 'electron_affinity': '-1.4644747972488403', 'bde': '79.34788', 'bde_diff': '-0.1614151'}"
+CC(=O)N([O])O,135.6553237438202,"{'max_spin': '0.41116583', 'spin_buried_vol': '31.213615', 'ionization_energy': '1.6039906740188599', 'electron_affinity': '0.03127282112836838', 'bde': '71.69457', 'bde_diff': '0.0'}"
+O=C=C1C#CC(C2=N[N]2)=C2C#CC2=C1CO,114.39045975889476,"{'max_spin': '0.23187298', 'spin_buried_vol': '26.959396', 'ionization_energy': '1.314268708229065', 'electron_affinity': '0.2628846764564514', 'bde': '72.59572', 'bde_diff': '0.60126495'}"
+C=NNN([N]NO)N(C)C#CN1C(=C)c2cn1o2,108.93608094964709,"{'max_spin': '0.27808338', 'spin_buried_vol': '39.525467', 'ionization_energy': '0.004201624542474747', 'electron_affinity': '-0.5390620231628418', 'bde': '72.676346', 'bde_diff': '-2.423111'}"
+[NH]N=C=C=CC1(OC23N=C2c2c4[nH]n2c3nc4=O)N=N1,82.0354768037796,"{'max_spin': '0.28471512', 'spin_buried_vol': '21.271233', 'ionization_energy': '1.0045112371444702', 'electron_affinity': '0.40157416462898254', 'bde': '84.15364', 'bde_diff': '-2.4749298'}"
+[CH]=C(C)C(=C)N,94.43391764163971,"{'max_spin': '0.7935502', 'spin_buried_vol': '34.111427', 'ionization_energy': '0.775729775428772', 'electron_affinity': '-0.6256440281867981', 'bde': '109.75328', 'bde_diff': '-19.981674'}"
+C=C(NN[N]N=NC)C(=O)O,110.7223507336208,"{'max_spin': '0.51687163', 'spin_buried_vol': '39.8526', 'ionization_energy': '0.5691918730735779', 'electron_affinity': '-0.7055837512016296', 'bde': '82.853355', 'bde_diff': '-8.245499'}"
+CC(=N)C1=[C]ON=NC12OC(N=O)=C(N=O)N2NN=N,104.85889751570565,"{'max_spin': '0.29903138', 'spin_buried_vol': '45.473648', 'ionization_energy': '1.7456846237182617', 'electron_affinity': '0.6352076530456543', 'bde': '108.80544', 'bde_diff': '-35.39054'}"
+C#CN(N)[N]NC,111.61961150169373,"{'max_spin': '0.5585176', 'spin_buried_vol': '39.54549', 'ionization_energy': '-0.30107104778289795', 'electron_affinity': '-1.4863640069961548', 'bde': '73.29854', 'bde_diff': '3.5720825'}"
+C#CN(N(OC)OC(=C)C)N1OCOC12OC2=[C]OC,105.6361323595047,"{'max_spin': '0.6502065', 'spin_buried_vol': '38.146458', 'ionization_energy': '0.7049444317817688', 'electron_affinity': '-0.014562003314495087', 'bde': '107.31927', 'bde_diff': '-16.794983'}"
+CN1CN=C1N([O])O,155.65956772225243,"{'max_spin': '0.39507803', 'spin_buried_vol': '28.07554', 'ionization_energy': '1.1081793308258057', 'electron_affinity': '-0.3247886598110199', 'bde': '70.48478', 'bde_diff': '0.0'}"
+NC(N)=CNN[O],89.44243061376203,"{'max_spin': '0.4695463', 'spin_buried_vol': '30.330093', 'ionization_energy': '1.3385200873017311e-05', 'electron_affinity': '-0.9541566967964172', 'bde': '70.920586', 'bde_diff': '-1.7006226'}"
+CNOC#CN(O)OC(C)N=N[O],67.22812197889601,"{'max_spin': '0.5072044', 'spin_buried_vol': '30.775002', 'ionization_energy': '1.5268393754959106', 'electron_affinity': '0.5394445061683655', 'bde': '83.156296', 'bde_diff': '-8.651497'}"
+CC1(C=N)N2[N]C13ON2C1=C(C#CC3=N)OC12OC2=O,139.69742006702083,"{'max_spin': '0.6600016', 'spin_buried_vol': '47.339546', 'ionization_energy': '1.0944336652755737', 'electron_affinity': '0.05707602947950363', 'bde': '80.654755', 'bde_diff': '8.934814'}"
+C=CC#CN[O],108.9984238743782,"{'max_spin': '0.32687005', 'spin_buried_vol': '25.341927', 'ionization_energy': '1.6080601215362549', 'electron_affinity': '-0.22008517384529114', 'bde': '71.56619', 'bde_diff': '-0.12483215'}"
+CN1c2c3c(C#N)n(c2C(=O)C(=O)C(N)=N[N]O)C1O3,143.75572395324707,"{'max_spin': '0.37371296', 'spin_buried_vol': '32.886745', 'ionization_energy': '0.834168553352356', 'electron_affinity': '-0.09167462587356567', 'bde': '74.03874', 'bde_diff': '-4.2252502'}"
+NNC1=N[N]1,143.86614933184214,"{'max_spin': '0.5286911', 'spin_buried_vol': '24.969984', 'ionization_energy': '1.092291235923767', 'electron_affinity': '-0.4179553687572479', 'bde': '72.830696', 'bde_diff': '-0.13883972'}"
+C1=C2ON=C2[N]1,107.875612948622,"{'max_spin': '0.41763577', 'spin_buried_vol': '34.24999', 'ionization_energy': '1.9841150045394897', 'electron_affinity': '0.3495175242424011', 'bde': '75.518166', 'bde_diff': '41.308807'}"
+N[N]C#CON(O)C(=CO)ON,118.30397602490015,"{'max_spin': '0.32312262', 'spin_buried_vol': '26.627176', 'ionization_energy': '0.45644068717956543', 'electron_affinity': '-0.7565796375274658', 'bde': '72.87556', 'bde_diff': '-3.9360352'}"
+[c]1c2c[nH]c1-2,77.6651182259832,"{'max_spin': '0.39815998', 'spin_buried_vol': '27.676584', 'ionization_energy': '1.5035903453826904', 'electron_affinity': '0.4345560371875763', 'bde': '96.0612', 'bde_diff': '-14.059601'}"
+O=C([N]O)OONOC#COC12C#CN(O1)C1=NC2=N1,96.6485750079155,"{'max_spin': '0.43864837', 'spin_buried_vol': '43.580994', 'ionization_energy': '2.3306939601898193', 'electron_affinity': '0.7576261162757874', 'bde': '85.25408', 'bde_diff': '-6.5494537'}"
+C=C1CN=CC(NNO)=C(N[O])N1,109.89704326008047,"{'max_spin': '0.24926901', 'spin_buried_vol': '35.49474', 'ionization_energy': '0.07652200013399124', 'electron_affinity': '-0.9175583720207214', 'bde': '68.44711', 'bde_diff': '-2.1472855'}"
+C1#CC2=NC(=N2)[N]OC1,88.22933942079544,"{'max_spin': '0.42765602', 'spin_buried_vol': '34.61214', 'ionization_energy': '2.1915078163146973', 'electron_affinity': '0.8125528693199158', 'bde': '84.6574', 'bde_diff': '-2.2220688'}"
+[O]C=CN(N=NC1=CC#C1)C(=O)N(O)O,160.0431267619133,"{'max_spin': '0.45870152', 'spin_buried_vol': '32.978203', 'ionization_energy': '0.9484134912490845', 'electron_affinity': '-0.24978193640708923', 'bde': '73.210266', 'bde_diff': '6.9530945'}"
+N#CC12C#CN(ON=N)OC=C3O[N]N=C4C1=COC342,142.9405239054135,"{'max_spin': '0.21495605', 'spin_buried_vol': '50.26028', 'ionization_energy': '1.4587810039520264', 'electron_affinity': '0.2846715748310089', 'bde': '67.71031', 'bde_diff': '6.908188'}"
+C=CC1=C(OC)C23C#CN4C15C([N]O)=C1OC6=C2C45C163,160.46400767139025,"{'max_spin': '0.3226415', 'spin_buried_vol': '43.615425', 'ionization_energy': '1.0512564182281494', 'electron_affinity': '0.08838514238595963', 'bde': '70.44534', 'bde_diff': '-0.5809326'}"
+O=C=NC1=C2N3ON1C#COC21C3C#CN[N]ON1O,145.3792434334755,"{'max_spin': '0.27803576', 'spin_buried_vol': '31.570133', 'ionization_energy': '0.6394914984703064', 'electron_affinity': '-0.26914355158805847', 'bde': '73.14801', 'bde_diff': '0.86400604'}"
+NC=NN1C#CC2(C#C2)N=C[N]1,162.06934073141642,"{'max_spin': '0.33379942', 'spin_buried_vol': '35.549965', 'ionization_energy': '0.8979327082633972', 'electron_affinity': '-0.15535452961921692', 'bde': '73.78677', 'bde_diff': '18.085083'}"
+NNN1N=C=C2[N]N(O1)C1=C2OC#CC2(OO2)O1,143.82066700926848,"{'max_spin': '0.47205248', 'spin_buried_vol': '39.93554', 'ionization_energy': '0.9836960434913635', 'electron_affinity': '0.07714369148015976', 'bde': '64.27549', 'bde_diff': '12.589584'}"
+NC1=C2CC2N1[O],95.98602145910263,"{'max_spin': '0.38559917', 'spin_buried_vol': '40.26598', 'ionization_energy': '0.13894233107566833', 'electron_affinity': '-0.7270081639289856', 'bde': '69.02435', 'bde_diff': '9.748108'}"
+CC=C=[C]OC1=C2N=C1N2N=C=C(C)N=N,93.99517806938715,"{'max_spin': '0.3679309', 'spin_buried_vol': '31.40509', 'ionization_energy': '0.4696042835712433', 'electron_affinity': '-0.45227524638175964', 'bde': '84.81124', 'bde_diff': '-17.897507'}"
+ONC#C[N]NO,92.98840897423881,"{'max_spin': '0.37406856', 'spin_buried_vol': '32.002525', 'ionization_energy': '0.2749418318271637', 'electron_affinity': '-0.5728997588157654', 'bde': '70.114395', 'bde_diff': '-0.93621826'}"
+[CH]=CC1(NN=N)C2=C(O)N1C2=C=O,62.86124433789935,"{'max_spin': '0.7162257', 'spin_buried_vol': '30.4422', 'ionization_energy': '0.3293818235397339', 'electron_affinity': '-0.4465169310569763', 'bde': '108.51039', 'bde_diff': '-38.573624'}"
+CN(OC1=CC(n2[nH]o2)=C1N)N([O])NN,106.11900869011879,"{'max_spin': '0.17043881', 'spin_buried_vol': '39.64095', 'ionization_energy': '-0.33140870928764343', 'electron_affinity': '-1.0775892734527588', 'bde': '72.81338', 'bde_diff': '0.82533264'}"
+CN(N[O])N(O)C1=NC2(C#CC2)C1=O,137.4573674542563,"{'max_spin': '0.35597935', 'spin_buried_vol': '34.263016', 'ionization_energy': '0.5558429956436157', 'electron_affinity': '-0.35091832280158997', 'bde': '72.00211', 'bde_diff': '1.617485'}"
+C[C]1C#CC2(C(=O)N=O)C1=C=NC=CC=NC1=C2C#C1,150.30979399170195,"{'max_spin': '0.54323184', 'spin_buried_vol': '47.484016', 'ionization_energy': '0.782356321811676', 'electron_affinity': '-0.29152312874794006', 'bde': '80.780876', 'bde_diff': '19.258247'}"
+N=C=C=C=N[N]C#CN,146.39285664047515,"{'max_spin': '0.36575738', 'spin_buried_vol': '30.510164', 'ionization_energy': '0.6586284637451172', 'electron_affinity': '-0.31029677391052246', 'bde': '73.52416', 'bde_diff': '2.8774643'}"
+C=CNN[O],129.81087395123072,"{'max_spin': '0.47600174', 'spin_buried_vol': '29.133224', 'ionization_energy': '0.6117922067642212', 'electron_affinity': '-0.6465635299682617', 'bde': '71.33958', 'bde_diff': '2.076149'}"
+C#CC=[C]OC#COOC12C#CN(N=O)NN=C1C2=N,56.13007354736327,"{'max_spin': '0.7728306', 'spin_buried_vol': '35.102604', 'ionization_energy': '1.226422667503357', 'electron_affinity': '0.3989599943161011', 'bde': '111.77085', 'bde_diff': '-37.367485'}"
+CC=C1[N]C(CC23N=C2O3)=N1,116.97774206740519,"{'max_spin': '0.38308477', 'spin_buried_vol': '39.96541', 'ionization_energy': '1.6812831163406372', 'electron_affinity': '0.24988391995429993', 'bde': '79.59699', 'bde_diff': '6.027313'}"
+NN1N=C2C=C(O1)N2N=N[N]O,117.76100200414659,"{'max_spin': '0.4983082', 'spin_buried_vol': '26.054766', 'ionization_energy': '0.6281430125236511', 'electron_affinity': '-0.6837267875671387', 'bde': '78.900894', 'bde_diff': '-7.7104416'}"
+[O]N(O)C=C1OC1=CCO,132.0646910241672,"{'max_spin': '0.39891687', 'spin_buried_vol': '33.96367', 'ionization_energy': '0.5517707467079163', 'electron_affinity': '-0.16593113541603088', 'bde': '70.31248', 'bde_diff': '0.0'}"
+CC=C(O)N[O],94.44385318245206,"{'max_spin': '0.31657937', 'spin_buried_vol': '23.561243', 'ionization_energy': '1.2073585987091064', 'electron_affinity': '-0.652523398399353', 'bde': '69.22393', 'bde_diff': '0.061676025'}"
+C=C=C(c1c([NH])c#cn1O)N(C)O,98.9515471458435,"{'max_spin': '0.27931714', 'spin_buried_vol': '37.917404', 'ionization_energy': '0.08296755701303482', 'electron_affinity': '-0.7077908515930176', 'bde': '76.35998', 'bde_diff': '-9.997574'}"
+NC1=C2CC(CN=N2)N1[O],125.48339865888867,"{'max_spin': '0.31943795', 'spin_buried_vol': '32.56648', 'ionization_energy': '0.46629562973976135', 'electron_affinity': '-0.9063349962234497', 'bde': '67.220024', 'bde_diff': '12.276672'}"
+NOC#CN[O],108.49969438995632,"{'max_spin': '0.41127312', 'spin_buried_vol': '25.29681', 'ionization_energy': '1.546855092048645', 'electron_affinity': '-0.2346571981906891', 'bde': '72.20606', 'bde_diff': '1.6581421'}"
+N=C(C#COC1=[C]O1)NN,59.022406322615495,"{'max_spin': '0.5083836', 'spin_buried_vol': '26.665367', 'ionization_energy': '1.4895185232162476', 'electron_affinity': '0.5974208116531372', 'bde': '81.510086', 'bde_diff': '-3.7393112'}"
+NN1C#CC#C[N]C1,68.43918205159049,"{'max_spin': '0.36503798', 'spin_buried_vol': '33.366', 'ionization_energy': '1.303052306175232', 'electron_affinity': '0.40229925513267517', 'bde': '88.89987', 'bde_diff': '-6.40596'}"
+CC1=NC[N]C2=C3ON=CC12C3=O,100.6328022480011,"{'max_spin': '0.26504552', 'spin_buried_vol': '38.88508', 'ionization_energy': '1.6636344194412231', 'electron_affinity': '0.39254751801490784', 'bde': '87.98574', 'bde_diff': '-15.223343'}"
+C#CC(=C=C(O)N[O])NN,96.57335698604584,"{'max_spin': '0.43991268', 'spin_buried_vol': '31.711693', 'ionization_energy': '1.3800735473632812', 'electron_affinity': '-0.5059985518455505', 'bde': '70.11731', 'bde_diff': '5.649864'}"
+[O]NCO,75.84027004241942,"{'max_spin': '0.5175986', 'spin_buried_vol': '23.170483', 'ionization_energy': '1.2835359573364258', 'electron_affinity': '-0.6399424076080322', 'bde': '74.66059', 'bde_diff': '9.696251'}"
+N#CC(O)=C=C=C[O],132.88333970308304,"{'max_spin': '0.34642723', 'spin_buried_vol': '36.26227', 'ionization_energy': '1.6711704730987549', 'electron_affinity': '0.18653732538223267', 'bde': '70.57012', 'bde_diff': '5.577896'}"
+N=NC1=CN=C[C]2C#CNN1N2N1C#CN=NOOO1,154.10405152610372,"{'max_spin': '0.23698615', 'spin_buried_vol': '34.96828', 'ionization_energy': '0.6674424409866333', 'electron_affinity': '-0.358130544424057', 'bde': '79.134636', 'bde_diff': '-11.7204895'}"
+C=C1NC#CN2OCONN1[C](C)N2O,84.98892617225647,"{'max_spin': '0.38896835', 'spin_buried_vol': '54.437344', 'ionization_energy': '-0.9542175531387329', 'electron_affinity': '-1.2957524061203003', 'bde': '90.77082', 'bde_diff': '-17.583214'}"
+NN(O)C#CNN[O],138.2895746231079,"{'max_spin': '0.48764127', 'spin_buried_vol': '27.57235', 'ionization_energy': '0.6477745175361633', 'electron_affinity': '-0.5224066376686096', 'bde': '72.29381', 'bde_diff': '-2.1647186'}"
+CC(N)=C=C1N2N=C=C2NC(=C[N]O)N1NO,93.32662379741669,"{'max_spin': '0.7899509', 'spin_buried_vol': '32.82417', 'ionization_energy': '0.006926167756319046', 'electron_affinity': '-1.127055048942566', 'bde': '66.74785', 'bde_diff': '-3.3301468'}"
+NC#CN([O])NO,134.0346205085516,"{'max_spin': '0.4269862', 'spin_buried_vol': '29.295584', 'ionization_energy': '0.7758822441101074', 'electron_affinity': '-0.11760898679494858', 'bde': '74.761635', 'bde_diff': '-2.3253937'}"
+CC(=O)N=C(N[O])C1=NC#C1,136.37470360313142,"{'max_spin': '0.3243495', 'spin_buried_vol': '27.193327', 'ionization_energy': '1.3129440546035767', 'electron_affinity': '0.042634159326553345', 'bde': '74.46265', 'bde_diff': '13.772018'}"
+N#CN([O])N(O)O,97.98424572604046,"{'max_spin': '0.53178936', 'spin_buried_vol': '31.701553', 'ionization_energy': '1.8120139837265015', 'electron_affinity': '0.7010596990585327', 'bde': '78.40421', 'bde_diff': '-3.9791412'}"
+C[N]C=CNNN,100.60869981561387,"{'max_spin': '0.32947287', 'spin_buried_vol': '37.51713', 'ionization_energy': '-0.34906384348869324', 'electron_affinity': '-1.27500581741333', 'bde': '73.85129', 'bde_diff': '-3.500473'}"
+OC1=CNN=C2N[N]NN3N=C2C13,108.70804075470991,"{'max_spin': '0.29943824', 'spin_buried_vol': '33.542545', 'ionization_energy': '-0.0683806762099266', 'electron_affinity': '-1.0929964780807495', 'bde': '71.683815', 'bde_diff': '-4.0619354'}"
+CCC1=C2C=C1N1C3=C4N(C)C41[N]N(C#C3)O2,110.64848968812399,"{'max_spin': '0.5871836', 'spin_buried_vol': '43.150795', 'ionization_energy': '0.4443257749080658', 'electron_affinity': '-0.30353280901908875', 'bde': '79.247475', 'bde_diff': '1.3733597'}"
+C#CCC(=NNN)N([O])O,135.8194665312767,"{'max_spin': '0.40207633', 'spin_buried_vol': '31.928799', 'ionization_energy': '0.5944364666938782', 'electron_affinity': '-0.3017422556877136', 'bde': '70.98073', 'bde_diff': '0.0'}"
+C=C(NO)ONC#CN([O])C(N)=O,103.21198346785138,"{'max_spin': '0.51040983', 'spin_buried_vol': '30.827908', 'ionization_energy': '1.6175681352615356', 'electron_affinity': '0.2566532790660858', 'bde': '78.94012', 'bde_diff': '-9.20163'}"
+C=CN1N=NC(=N[O])C(=C2C#CN3Oc4nn3nc42)O1,85.50244152545932,"{'max_spin': '0.44270653', 'spin_buried_vol': '24.15842', 'ionization_energy': '1.6308423280715942', 'electron_affinity': '0.3344150483608246', 'bde': '81.072174', 'bde_diff': '29.279778'}"
+C#CN(N[O])N(O)NNN,140.23472927297865,"{'max_spin': '0.48549646', 'spin_buried_vol': '32.940662', 'ionization_energy': '1.255357027053833', 'electron_affinity': '-0.14554518461227417', 'bde': '73.811844', 'bde_diff': '-4.198395'}"
+N=NN(N)ON=C=C1[CH]C#CO1,101.21153431279318,"{'max_spin': '0.35663754', 'spin_buried_vol': '33.36075', 'ionization_energy': '0.49151909351348877', 'electron_affinity': '-0.5205457210540771', 'bde': '85.144844', 'bde_diff': '-8.867699'}"
+[NH]C#CN(O)NO,99.89980214834213,"{'max_spin': '0.41806868', 'spin_buried_vol': '20.803236', 'ionization_energy': '0.740420937538147', 'electron_affinity': '0.054415591061115265', 'bde': '83.48391', 'bde_diff': '-11.047668'}"
+O[N]C1=NN1,108.10574865341187,"{'max_spin': '0.54442143', 'spin_buried_vol': '24.42761', 'ionization_energy': '1.798274040222168', 'electron_affinity': '0.17592620849609375', 'bde': '72.71431', 'bde_diff': '-0.42371368'}"
+C=CNC(N[O])=C(C)N=C=C1C2(C#N)OC13C=C2N3O,163.13721128020967,"{'max_spin': '0.21984473', 'spin_buried_vol': '38.174164', 'ionization_energy': '0.6576985120773315', 'electron_affinity': '-0.32788413763046265', 'bde': '69.238365', 'bde_diff': '-1.0123215'}"
+CC(N)(O)N([O])NO,151.2047559448651,"{'max_spin': '0.50361997', 'spin_buried_vol': '48.987045', 'ionization_energy': '0.5812694430351257', 'electron_affinity': '-0.35984906554222107', 'bde': '69.55039', 'bde_diff': '3.9964142'}"
+N#C[N]N=N,52.089421689510345,"{'max_spin': '0.48317483', 'spin_buried_vol': '26.248163', 'ionization_energy': '1.580078363418579', 'electron_affinity': '1.1232006549835205', 'bde': '90.66646', 'bde_diff': '-16.865524'}"
+[CH2]C=C1N=C(N)N1NO,95.48375975234168,"{'max_spin': '0.31277907', 'spin_buried_vol': '44.373497', 'ionization_energy': '-0.2326524555683136', 'electron_affinity': '-1.272311806678772', 'bde': '84.923874', 'bde_diff': '-11.710793'}"
+[O]C1=C2N=C3N=C1C32n1c#c[nH]1,146.14685044969832,"{'max_spin': '0.16987684', 'spin_buried_vol': '41.486465', 'ionization_energy': '1.046716332435608', 'electron_affinity': '0.19389387965202332', 'bde': '68.90484', 'bde_diff': '22.949501'}"
+C[C](C#N)C=CO,149.25706380605698,"{'max_spin': '0.36637285', 'spin_buried_vol': '42.575706', 'ionization_energy': '0.6783861517906189', 'electron_affinity': '-0.7405611276626587', 'bde': '76.389915', 'bde_diff': '6.384262'}"
+[O]NC=C=O,148.18401864596774,"{'max_spin': '0.35107666', 'spin_buried_vol': '27.637444', 'ionization_energy': '1.1093376874923706', 'electron_affinity': '-0.4683918356895447', 'bde': '69.43453', 'bde_diff': '6.6853104'}"
+NN[N]OC1=C(O)C1,101.82287763272012,"{'max_spin': '0.61759496', 'spin_buried_vol': '37.525806', 'ionization_energy': '-0.20199282467365265', 'electron_affinity': '-1.273643136024475', 'bde': '70.929504', 'bde_diff': '-3.8960724'}"
+[O]NN(O)C1=NN1,154.07606196403503,"{'max_spin': '0.45426428', 'spin_buried_vol': '26.789276', 'ionization_energy': '1.0251694917678833', 'electron_affinity': '-0.19062626361846924', 'bde': '72.086266', 'bde_diff': '1.7939377'}"
+NC=C=C=C[N]O,145.64531333105904,"{'max_spin': '0.25765413', 'spin_buried_vol': '27.653517', 'ionization_energy': '0.7216216921806335', 'electron_affinity': '-0.5618379712104797', 'bde': '67.88074', 'bde_diff': '3.6678085'}"
+CC(=N)C#C[N]NO,148.73384123401982,"{'max_spin': '0.28139588', 'spin_buried_vol': '27.555494', 'ionization_energy': '0.8818039298057556', 'electron_affinity': '-0.09717871993780136', 'bde': '71.72308', 'bde_diff': '0.5707245'}"
+C#CC(C)=C=N[O],83.46358813558308,"{'max_spin': '0.5444988', 'spin_buried_vol': '19.447548', 'ionization_energy': '1.6020636558532715', 'electron_affinity': '0.16729402542114258', 'bde': '83.270195', 'bde_diff': '7.2881165'}"
+N=NN1C2=NC2=C=C=C=C(N(O)C[C]=O)C#CN1N=O,131.89303243160248,"{'max_spin': '0.43377104', 'spin_buried_vol': '37.331566', 'ionization_energy': '0.8276645541191101', 'electron_affinity': '-0.20733562111854553', 'bde': '89.83761', 'bde_diff': '-18.183838'}"
+ONC12N=C1[N]N2,134.5021659731865,"{'max_spin': '0.48282304', 'spin_buried_vol': '33.64332', 'ionization_energy': '0.898604154586792', 'electron_affinity': '0.07881851494312286', 'bde': '75.4843', 'bde_diff': '-0.40516663'}"
+N[N]C1=C(N(O)O)C#C1,100.9095276594162,"{'max_spin': '0.2936707', 'spin_buried_vol': '40.593063', 'ionization_energy': '-0.08402859419584274', 'electron_affinity': '-0.7271246910095215', 'bde': '75.48869', 'bde_diff': '-9.558289'}"
+CC=CN(O)N[O],128.1658755370549,"{'max_spin': '0.43563914', 'spin_buried_vol': '29.959118', 'ionization_energy': '0.5349473357200623', 'electron_affinity': '-0.3895464837551117', 'bde': '71.761894', 'bde_diff': '-2.2430878'}"
+C=C(O)N(C)[O],91.354269019195,"{'max_spin': '0.43425986', 'spin_buried_vol': '31.117626', 'ionization_energy': '1.2518033981323242', 'electron_affinity': '-0.6213977932929993', 'bde': '67.85223', 'bde_diff': '5.602669'}"
+O=C1C23OC4=CC4=C2N(OO)C13[N]O,129.4118299484253,"{'max_spin': '0.55758715', 'spin_buried_vol': '39.65674', 'ionization_energy': '0.6205328702926636', 'electron_affinity': '0.021973464637994766', 'bde': '78.63081', 'bde_diff': '-5.1271896'}"
+CN1C#CN(N[O])NC=CC(NO)=N1,93.62133467197418,"{'max_spin': '0.293544', 'spin_buried_vol': '33.298534', 'ionization_energy': '0.12852320075035095', 'electron_affinity': '-0.6865224838256836', 'bde': '72.509224', 'bde_diff': '-4.5593643'}"
+C#C[N]N=C,94.19628941161295,"{'max_spin': '0.30944815', 'spin_buried_vol': '22.25598', 'ionization_energy': '0.8729071021080017', 'electron_affinity': '0.2085789442062378', 'bde': '83.111496', 'bde_diff': '20.646881'}"
+CN1C2=C(CC2=O)n2nc1n2[O],108.83451326404301,"{'max_spin': '0.3510232', 'spin_buried_vol': '44.250076', 'ionization_energy': '0.43440887331962585', 'electron_affinity': '-0.316297322511673', 'bde': '82.88981', 'bde_diff': '2.5378494'}"
+[CH]=CN(C)C(=NN)N=C1OOC2=C(C#C2)C12C#COO2,128.44930340562547,"{'max_spin': '0.5548611', 'spin_buried_vol': '40.851006', 'ionization_energy': '0.6431859731674194', 'electron_affinity': '-0.4593912959098816', 'bde': '111.14512', 'bde_diff': '-27.141373'}"
+N#CC1=C2C#CN=NC=C2C(=C=N)OC(O)(O)N=C1[O],89.41325160861015,"{'max_spin': '0.22875668', 'spin_buried_vol': '50.851086', 'ionization_energy': '1.6399364471435547', 'electron_affinity': '0.8754244446754456', 'bde': '107.35354', 'bde_diff': '-49.256336'}"
+C#CN(N(C(C)=O)N([O])N=C)n1nc2c(c1OC=C)N2,157.7181030788592,"{'max_spin': '0.46922472', 'spin_buried_vol': '44.589832', 'ionization_energy': '1.0323151350021362', 'electron_affinity': '-0.05036943405866623', 'bde': '79.27188', 'bde_diff': '-6.566818'}"
+C=CC#CN(N)[O],161.05827873945236,"{'max_spin': '0.31369343', 'spin_buried_vol': '26.74295', 'ionization_energy': '1.0141631364822388', 'electron_affinity': '-0.26098325848579407', 'bde': '76.560555', 'bde_diff': '7.352234'}"
+C#CNN[N]O,90.14431059360504,"{'max_spin': '0.7643215', 'spin_buried_vol': '28.360386', 'ionization_energy': '0.1457335203886032', 'electron_affinity': '-1.1352779865264893', 'bde': '72.51402', 'bde_diff': '-4.2843246'}"
+N#CC1(C#N)C2=C3[N]C4(O3)C1=C2C41N=C1O,75.1030673810414,"{'max_spin': '0.53539157', 'spin_buried_vol': '37.54689', 'ionization_energy': '1.7877795696258545', 'electron_affinity': '0.8029131293296814', 'bde': '82.41408', 'bde_diff': '7.2552567'}"
+[N]=C=C(C=C(N)C#COOON)NO,85.63152608275412,"{'max_spin': '0.3474336', 'spin_buried_vol': '46.32377', 'ionization_energy': '0.20274920761585236', 'electron_affinity': '-0.6930147409439087', 'bde': '58.09269', 'bde_diff': '10.808136'}"
+CC1=C=C=NNC#CN[N]O1,136.69728682722365,"{'max_spin': '0.24039757', 'spin_buried_vol': '32.905857', 'ionization_energy': '0.530905544757843', 'electron_affinity': '-0.7832050919532776', 'bde': '69.76529', 'bde_diff': '5.319031'}"
+C#CC12C#CC1=C=C(NO)N([O])ON2N(N=O)N(C)C,133.2515203995364,"{'max_spin': '0.22567187', 'spin_buried_vol': '32.989754', 'ionization_energy': '0.4910900294780731', 'electron_affinity': '-0.3330211639404297', 'bde': '75.57424', 'bde_diff': '-4.28891'}"
+[O]NC#CN=O,93.16436868054525,"{'max_spin': '0.26113227', 'spin_buried_vol': '25.121674', 'ionization_energy': '2.0978472232818604', 'electron_affinity': '0.3381074368953705', 'bde': '72.259636', 'bde_diff': '-10.48505'}"
+ONN1C#CC#C[N]1,97.71352326018469,"{'max_spin': '0.27042547', 'spin_buried_vol': '31.273125', 'ionization_energy': '1.2703577280044556', 'electron_affinity': '0.393855482339859', 'bde': '75.42427', 'bde_diff': '-2.3216324'}"
+N=CC1C#C[N]N1,123.48247459105082,"{'max_spin': '0.27894536', 'spin_buried_vol': '35.654804', 'ionization_energy': '0.399899423122406', 'electron_affinity': '-1.1812289953231812', 'bde': '75.06538', 'bde_diff': '-0.0017166138'}"
+C=C=CNN([O])C=N,161.56080436706543,"{'max_spin': '0.42099094', 'spin_buried_vol': '32.61035', 'ionization_energy': '0.8668360710144043', 'electron_affinity': '-0.25215163826942444', 'bde': '74.502785', 'bde_diff': '5.8433304'}"
+CC#CC(=O)N([O])O,113.0555613381522,"{'max_spin': '0.439003', 'spin_buried_vol': '30.775341', 'ionization_energy': '1.8605165481567383', 'electron_affinity': '0.21709811687469482', 'bde': '74.456825', 'bde_diff': '0.0'}"
+CN([O])N(C)C#CN,111.24046782936368,"{'max_spin': '0.42377442', 'spin_buried_vol': '41.559654', 'ionization_energy': '0.32375773787498474', 'electron_affinity': '-0.7076912522315979', 'bde': '71.639595', 'bde_diff': '7.0935287'}"
+CCC#CN[O],105.94455868005753,"{'max_spin': '0.39158437', 'spin_buried_vol': '25.523777', 'ionization_energy': '1.5839204788208008', 'electron_affinity': '-0.3613480031490326', 'bde': '71.27077', 'bde_diff': '0.30795288'}"
+NC=NN[O],110.06422584397453,"{'max_spin': '0.472431', 'spin_buried_vol': '27.635601', 'ionization_energy': '0.4398016333580017', 'electron_affinity': '-0.7402236461639404', 'bde': '70.845894', 'bde_diff': '5.3178635'}"
+CN([O])NOC1=CC(=C2C(=O)C3=C(C#C3)C2=O)C#CO1,123.43662518262863,"{'max_spin': '0.25389758', 'spin_buried_vol': '33.522823', 'ionization_energy': '1.1196520328521729', 'electron_affinity': '0.256000280380249', 'bde': '72.27216', 'bde_diff': '6.5139847'}"
+C[N]C#CCC=O,84.62509572505954,"{'max_spin': '0.5371259', 'spin_buried_vol': '29.346008', 'ionization_energy': '1.8502427339553833', 'electron_affinity': '-0.2830028831958771', 'bde': '81.430565', 'bde_diff': '-5.4702682'}"
+NN=C(NN)N([O])O,148.1905829651015,"{'max_spin': '0.40222707', 'spin_buried_vol': '37.33032', 'ionization_energy': '0.640265166759491', 'electron_affinity': '-0.5609315633773804', 'bde': '67.57759', 'bde_diff': '0.0'}"
+[O]NC(=CO)C12C3=CC1CN(O)C2=N3,159.41832508785382,"{'max_spin': '0.22705318', 'spin_buried_vol': '40.578922', 'ionization_energy': '1.0658808946609497', 'electron_affinity': '-0.5428299307823181', 'bde': '69.59597', 'bde_diff': '-5.93705'}"
+NOCN(O)C#CC(=C=C=NO)N[O],151.6849410023008,"{'max_spin': '0.25554305', 'spin_buried_vol': '25.117237', 'ionization_energy': '1.1827813386917114', 'electron_affinity': '-0.26160928606987', 'bde': '69.09322', 'bde_diff': '4.5607147'}"
+N#CN([O])N=N,75.11376261711122,"{'max_spin': '0.6268498', 'spin_buried_vol': '28.567886', 'ionization_energy': '2.1888372898101807', 'electron_affinity': '0.7820516228675842', 'bde': '82.5631', 'bde_diff': '-7.9854507'}"
+COC#C[N]N=N,92.43373680114746,"{'max_spin': '0.2445755', 'spin_buried_vol': '29.662512', 'ionization_energy': '0.7983285188674927', 'electron_affinity': '0.45174482464790344', 'bde': '84.96956', 'bde_diff': '-11.419632'}"
+[NH]OON(C1=C2OC(=C=O)C2=C=N1)N(C#CCN)N=O,78.05780134882245,"{'max_spin': '0.75031316', 'spin_buried_vol': '36.35472', 'ionization_energy': '1.6081136465072632', 'electron_affinity': '-0.16917812824249268', 'bde': '85.3887', 'bde_diff': '-5.889229'}"
+N#CNN([O])ON,125.41713892562049,"{'max_spin': '0.4982479', 'spin_buried_vol': '34.962894', 'ionization_energy': '1.117321491241455', 'electron_affinity': '0.18176567554473877', 'bde': '76.94419', 'bde_diff': '1.3190231'}"
+[NH]N(O)C#CN1CN1NN,76.9583191531045,"{'max_spin': '0.5626624', 'spin_buried_vol': '26.778166', 'ionization_energy': '0.4571286141872406', 'electron_affinity': '-0.6089853048324585', 'bde': '83.48108', 'bde_diff': '-8.047173'}"
+C#CN([O])NNO,132.4838815331459,"{'max_spin': '0.46146628', 'spin_buried_vol': '30.557196', 'ionization_energy': '1.3464187383651733', 'electron_affinity': '-0.041737087070941925', 'bde': '74.73746', 'bde_diff': '-1.8413162'}"
+N=CNC(=NC#C[CH]N)C1(O)C#COO1,93.22343528270721,"{'max_spin': '0.50000197', 'spin_buried_vol': '43.223534', 'ionization_energy': '-0.21570470929145813', 'electron_affinity': '-1.075435996055603', 'bde': '72.86377', 'bde_diff': '0.0'}"
+CCN(O)N1OCC(=C=O)N([O])N=C1C,160.64287505831038,"{'max_spin': '0.37313753', 'spin_buried_vol': '30.51978', 'ionization_energy': '0.7271766066551208', 'electron_affinity': '-0.3781031370162964', 'bde': '68.08679', 'bde_diff': '2.7526932'}"
+CC=C(N)[N]O,113.58101123571399,"{'max_spin': '0.39138415', 'spin_buried_vol': '38.729633', 'ionization_energy': '0.9458482265472412', 'electron_affinity': '-0.9393463730812073', 'bde': '78.15451', 'bde_diff': '-8.781586'}"
+C[C](O)C12C(N)=C=Nc3nc(C#N)c(n31)N1C(=C=O)N12,88.78355182920183,"{'max_spin': '0.4371809', 'spin_buried_vol': '52.33043', 'ionization_energy': '0.21493974328041077', 'electron_affinity': '-0.7459738254547119', 'bde': '90.512794', 'bde_diff': '-3.1623154'}"
+ON[N]OC12N=C1C1=C2N1,128.55277731588907,"{'max_spin': '0.42970046', 'spin_buried_vol': '39.372993', 'ionization_energy': '0.48287153244018555', 'electron_affinity': '-0.16098910570144653', 'bde': '71.968254', 'bde_diff': '-9.27034'}"
+C[C]1C#CCC1=N,108.53677724940435,"{'max_spin': '0.43305638', 'spin_buried_vol': '36.722153', 'ionization_energy': '0.6682315468788147', 'electron_affinity': '-0.9760723114013672', 'bde': '83.520004', 'bde_diff': '3.46418'}"
+CON(C)C(=O)N[O],87.0962334275246,"{'max_spin': '0.49909946', 'spin_buried_vol': '25.993248', 'ionization_energy': '2.1189472675323486', 'electron_affinity': '-0.14864075183868408', 'bde': '80.384544', 'bde_diff': '1.9072571'}"
+C#CC12C#COCC13C([NH])=CC23,123.99605427469527,"{'max_spin': '0.45509517', 'spin_buried_vol': '39.992447', 'ionization_energy': '1.2948505878448486', 'electron_affinity': '-0.27364328503608704', 'bde': '82.15442', 'bde_diff': '0.0'}"
+N=C(NN)C1=NN(N[O])C1=O,103.83939083984919,"{'max_spin': '0.5519745', 'spin_buried_vol': '25.59695', 'ionization_energy': '1.8454824686050415', 'electron_affinity': '0.24177050590515137', 'bde': '73.731316', 'bde_diff': '2.6055527'}"
+NOC1=C2[C]=C1C13NC21C3=O,59.25882291793823,"{'max_spin': '0.689152', 'spin_buried_vol': '43.716423', 'ionization_energy': '1.350070595741272', 'electron_affinity': '0.6166066527366638', 'bde': '107.40625', 'bde_diff': '-23.865051'}"
+NC=C(CO)N[O],110.0031828369413,"{'max_spin': '0.391811', 'spin_buried_vol': '26.114532', 'ionization_energy': '0.4158058762550354', 'electron_affinity': '-0.9276040196418762', 'bde': '69.53416', 'bde_diff': '-2.255745'}"
+C=NC(C=C(N)O)c1c2n(c3c(=O)c13)C#C[CH]C2=NC,134.76756802201274,"{'max_spin': '0.23174016', 'spin_buried_vol': '38.94405', 'ionization_energy': '1.3662208318710327', 'electron_affinity': '-0.11486660689115524', 'bde': '81.35719', 'bde_diff': '-13.820229'}"
+CC1=CO[N]C2=COC2=C1,96.20435380935669,"{'max_spin': '0.7088125', 'spin_buried_vol': '31.644978', 'ionization_energy': '0.3700051009654999', 'electron_affinity': '-0.9020336866378784', 'bde': '69.59232', 'bde_diff': '16.315811'}"
+[O]N(C#CO)NO,159.75208036601543,"{'max_spin': '0.4369791', 'spin_buried_vol': '36.202087', 'ionization_energy': '1.1126066446304321', 'electron_affinity': '0.009609825909137726', 'bde': '75.119156', 'bde_diff': '-9.402473'}"
+CN(C#CN([O])NN)NN,131.3872018626758,"{'max_spin': '0.3854865', 'spin_buried_vol': '37.475048', 'ionization_energy': '0.5064071416854858', 'electron_affinity': '-0.3189575970172882', 'bde': '75.42537', 'bde_diff': '-2.7559128'}"
+NC#CC[N]O,52.46571016311647,"{'max_spin': '0.7430074', 'spin_buried_vol': '29.169123', 'ionization_energy': '1.3823699951171875', 'electron_affinity': '-1.3027375936508179', 'bde': '80.54748', 'bde_diff': '-8.307396'}"
+C=C(OOO)C1=C2C(=C=[N])OC=NC2=C1C#N,117.19878064734596,"{'max_spin': '0.34191138', 'spin_buried_vol': '45.09966', 'ionization_energy': '1.4091559648513794', 'electron_affinity': '0.2295726239681244', 'bde': '57.963516', 'bde_diff': '25.938911'}"
+C#CC=C([N]NN)N=O,156.2352273804801,"{'max_spin': '0.3153152', 'spin_buried_vol': '40.460804', 'ionization_energy': '0.8130478858947754', 'electron_affinity': '-0.2570444941520691', 'bde': '80.25859', 'bde_diff': '-5.034584'}"
+N=c1c#con1[N]O,94.81698379346304,"{'max_spin': '0.57337314', 'spin_buried_vol': '31.194891', 'ionization_energy': '0.4301757514476776', 'electron_affinity': '-0.34532076120376587', 'bde': '80.06082', 'bde_diff': '-8.022209'}"
+CCN([O])NO,113.77332332304545,"{'max_spin': '0.47657326', 'spin_buried_vol': '41.09446', 'ionization_energy': '0.42536845803260803', 'electron_affinity': '-0.6068297028541565', 'bde': '69.582085', 'bde_diff': '0.82164'}"
+CC(=N)[N]O,90.3619548082352,"{'max_spin': '0.4221391', 'spin_buried_vol': '32.20093', 'ionization_energy': '2.1121585369110107', 'electron_affinity': '-0.22923493385314941', 'bde': '82.195206', 'bde_diff': '-11.538368'}"
+N=NC#CNON[O],134.76734427043368,"{'max_spin': '0.48100042', 'spin_buried_vol': '24.59314', 'ionization_energy': '1.2305738925933838', 'electron_affinity': '-0.12069045752286911', 'bde': '73.4625', 'bde_diff': '-8.199501'}"
+CC1=CON(C)C23ON4[CH]ON2C2=C=C1C(=O)OC4=C23,91.62659913301468,"{'max_spin': '0.42675528', 'spin_buried_vol': '37.964363', 'ionization_energy': '0.2351660132408142', 'electron_affinity': '-0.2444571852684021', 'bde': '93.6043', 'bde_diff': '-5.415619'}"
+C#CC(N)=C(N)C1=N[N]1,151.388346357005,"{'max_spin': '0.44022667', 'spin_buried_vol': '28.550373', 'ionization_energy': '0.7439029216766357', 'electron_affinity': '-0.3246906101703644', 'bde': '69.38103', 'bde_diff': '4.708481'}"
+CC=CC1(C2=N[CH]N2)NO1,56.28968979631151,"{'max_spin': '0.6301369', 'spin_buried_vol': '28.468056', 'ionization_energy': '-0.34906744956970215', 'electron_affinity': '-1.3194665908813477', 'bde': '92.84853', 'bde_diff': '-13.709221'}"
+COC#CN(O)OC(N)=C=[N],123.95425914015088,"{'max_spin': '0.4330037', 'spin_buried_vol': '41.52201', 'ionization_energy': '0.42143604159355164', 'electron_affinity': '-0.7225761413574219', 'bde': '63.650352', 'bde_diff': '11.639374'}"
+CC12C3=C4C1=C(N=N[N]3)C42NNO,115.7583702802658,"{'max_spin': '0.26430207', 'spin_buried_vol': '52.97561', 'ionization_energy': '1.3073532581329346', 'electron_affinity': '0.4751040041446686', 'bde': '65.35897', 'bde_diff': '5.239334'}"
+N=NC#CCC#CON(O)N([O])O,150.60615808197429,"{'max_spin': '0.40539446', 'spin_buried_vol': '39.027542', 'ionization_energy': '1.177199125289917', 'electron_affinity': '0.10970775038003922', 'bde': '73.72944', 'bde_diff': '-5.9372864'}"
+NC(ON[O])=C1N=NC1=C(N)C1=C=N1,124.96572135175977,"{'max_spin': '0.2260142', 'spin_buried_vol': '31.681732', 'ionization_energy': '0.42612385749816895', 'electron_affinity': '-0.3389948010444641', 'bde': '72.712524', 'bde_diff': '-1.574913'}"
+C[CH]C1=NOC1C,79.1441457441875,"{'max_spin': '0.4419219', 'spin_buried_vol': '37.02698', 'ionization_energy': '1.244225025177002', 'electron_affinity': '-0.7684926390647888', 'bde': '81.61289', 'bde_diff': '0.0'}"
+CON(C#CN)N(C)[O],158.41853781257356,"{'max_spin': '0.43489978', 'spin_buried_vol': '36.677998', 'ionization_energy': '0.6725316047668457', 'electron_affinity': '-0.4151016175746918', 'bde': '72.55733', 'bde_diff': '9.709122'}"
+[O]N1C#COC=C2COON1C(O)=N2,150.05082100842682,"{'max_spin': '0.28216672', 'spin_buried_vol': '28.733074', 'ionization_energy': '1.1420239210128784', 'electron_affinity': '0.07087884098291397', 'bde': '77.575554', 'bde_diff': '9.278015'}"
+[O]C1N2OC2=C(C=CO)N=NC2=NC23C2=C(N=N2)ON13,60.779240489006035,"{'max_spin': '0.5091024', 'spin_buried_vol': '35.054356', 'ionization_energy': '1.7061896324157715', 'electron_affinity': '0.8118429183959961', 'bde': '112.3717', 'bde_diff': '-42.29725'}"
+[O]N=C1OC1=C1NO1,61.36809928928102,"{'max_spin': '0.43636677', 'spin_buried_vol': '21.436594', 'ionization_energy': '1.4128423929214478', 'electron_affinity': '0.419843852519989', 'bde': '91.87304', 'bde_diff': '-22.076378'}"
+CN=C(C)N=C1C#C[N]1,98.70718112162182,"{'max_spin': '0.50281405', 'spin_buried_vol': '34.876892', 'ionization_energy': '1.5280128717422485', 'electron_affinity': '0.18627074360847473', 'bde': '84.74295', 'bde_diff': '-1.0653763'}"
+N=C1C#CC12OC2(N)ON(N)[O],139.8493405495371,"{'max_spin': '0.35476586', 'spin_buried_vol': '37.851654', 'ionization_energy': '0.5664767622947693', 'electron_affinity': '-0.3179156184196472', 'bde': '73.2837', 'bde_diff': '9.735542'}"
+CC(=NN[O])NNO,118.39656264441354,"{'max_spin': '0.41940293', 'spin_buried_vol': '30.947617', 'ionization_energy': '0.46191152930259705', 'electron_affinity': '-0.6712294816970825', 'bde': '70.56359', 'bde_diff': '-0.9323425'}"
+NC#CN(O)N[O],139.80479701289107,"{'max_spin': '0.4624867', 'spin_buried_vol': '26.919918', 'ionization_energy': '0.8908464908599854', 'electron_affinity': '-0.09523951262235641', 'bde': '72.43624', 'bde_diff': '2.3253937'}"
+[O]NC#CC1(O)C=N1,113.38425377437045,"{'max_spin': '0.37485704', 'spin_buried_vol': '25.468033', 'ionization_energy': '1.4069617986679077', 'electron_affinity': '-0.3475535213947296', 'bde': '71.68209', 'bde_diff': '-0.011100769'}"
+CN([O])NN,97.0556287765503,"{'max_spin': '0.4709133', 'spin_buried_vol': '35.7734', 'ionization_energy': '0.18307173252105713', 'electron_affinity': '-0.7919886112213135', 'bde': '70.20295', 'bde_diff': '2.2390442'}"
+C#CC(N)=N[O],102.19502717256546,"{'max_spin': '0.43524012', 'spin_buried_vol': '23.957033', 'ionization_energy': '1.5641119480133057', 'electron_affinity': '0.029843248426914215', 'bde': '85.755745', 'bde_diff': '5.2909317'}"
+COOC1=CN2CC34C2=CNN(N=N)N1N3C4=C([NH])N,94.34434247868404,"{'max_spin': '0.48998255', 'spin_buried_vol': '49.165916', 'ionization_energy': '0.06045738235116005', 'electron_affinity': '-0.4658066928386688', 'bde': '82.39627', 'bde_diff': '-20.250801'}"
+[N]=C(O)C1C2=C3C4=C5C67ON=C6C47C35C(NO)=C1OC2,89.13828944308416,"{'max_spin': '0.34024712', 'spin_buried_vol': '33.30159', 'ionization_energy': '1.1034088134765625', 'electron_affinity': '0.38720741868019104', 'bde': '97.677216', 'bde_diff': '-29.45478'}"
+CNN1ONC(=C(NNO)N(NC)N(O)O)ON1[O],108.37164300680162,"{'max_spin': '0.41573933', 'spin_buried_vol': '45.93186', 'ionization_energy': '0.2046542763710022', 'electron_affinity': '-0.21928781270980835', 'bde': '81.139534', 'bde_diff': '-9.971642'}"
+C=CN(C#N)N([C]=O)OC(N)N(OO)n1c#c[nH]oo1,120.1750876903534,"{'max_spin': '0.43242896', 'spin_buried_vol': '41.796535', 'ionization_energy': '0.8476778864860535', 'electron_affinity': '-0.024644844233989716', 'bde': '95.25647', 'bde_diff': '-19.082283'}"
+NC1=C(C2=NN2)[C]=N1,108.77375411987305,"{'max_spin': '0.53025246', 'spin_buried_vol': '35.286377', 'ionization_energy': '0.782006561756134', 'electron_affinity': '-0.008076302707195282', 'bde': '100.34762', 'bde_diff': '-29.693565'}"
+C=C1NN2NONC1=C(N1C#C1)[N]NC2=N,82.93021623470952,"{'max_spin': '0.33019635', 'spin_buried_vol': '35.329136', 'ionization_energy': '-0.017313148826360703', 'electron_affinity': '-0.9616678953170776', 'bde': '58.686104', 'bde_diff': '8.858406'}"
+CC1=C(C(C#CO)C(C)ON)[N]1,149.26829143081392,"{'max_spin': '0.42005834', 'spin_buried_vol': '33.92678', 'ionization_energy': '0.633813738822937', 'electron_affinity': '-0.5107853412628174', 'bde': '69.78793', 'bde_diff': '0.41635132'}"
+N=NC(N)=C[O],137.44739593778337,"{'max_spin': '0.3525282', 'spin_buried_vol': '32.36093', 'ionization_energy': '0.8539996147155762', 'electron_affinity': '-0.604770302772522', 'bde': '62.383537', 'bde_diff': '7.2025375'}"
+CN(O)N(O)n1c#cn([O])c1=N,152.37224137570178,"{'max_spin': '0.38037267', 'spin_buried_vol': '43.836502', 'ionization_energy': '0.7877849340438843', 'electron_affinity': '-0.11938921362161636', 'bde': '73.1893', 'bde_diff': '-2.0294724'}"
+CC12[C]3NOC1=NN(NO)N1C#COC12C3=N,96.86036425828934,"{'max_spin': '0.30498037', 'spin_buried_vol': '37.109383', 'ionization_energy': '0.20901748538017273', 'electron_affinity': '-0.3625774383544922', 'bde': '95.652245', 'bde_diff': '-23.004555'}"
+C=CC(N)C=CN=[N],64.7282731884292,"{'max_spin': '0.7199963', 'spin_buried_vol': '21.838491', 'ionization_energy': '-0.021724190562963486', 'electron_affinity': '-1.7820850610733032', 'bde': '62.76182', 'bde_diff': '1.1122665'}"
+N=NOC12[C]=C=C(O)C1=C2,112.02973102671758,"{'max_spin': '0.4614831', 'spin_buried_vol': '38.575657', 'ionization_energy': '1.2093653678894043', 'electron_affinity': '0.15786826610565186', 'bde': '113.067665', 'bde_diff': '-39.55139'}"
+C#CC1=NN(C#COC#CC#N)N(CO)N=C([NH])C1=C,163.24370624125004,"{'max_spin': '0.17723875', 'spin_buried_vol': '50.832848', 'ionization_energy': '1.0223302841186523', 'electron_affinity': '-0.05954914540052414', 'bde': '84.51855', 'bde_diff': '0.0'}"
+C1#CC2=C1C=N[N]CO2,109.51567693267549,"{'max_spin': '0.4076893', 'spin_buried_vol': '32.503136', 'ionization_energy': '0.5461860299110413', 'electron_affinity': '-0.5034621357917786', 'bde': '87.46146', 'bde_diff': '0.40104675'}"
+CC(=N)N([O])O,131.41507732868192,"{'max_spin': '0.39941284', 'spin_buried_vol': '30.605429', 'ionization_energy': '1.3148058652877808', 'electron_affinity': '-0.30977222323417664', 'bde': '67.640724', 'bde_diff': '0.0'}"
+N=C=c1oc#cc1=C1N(O)OC12CN(N)[N]2,113.3578108549118,"{'max_spin': '0.5502153', 'spin_buried_vol': '40.868576', 'ionization_energy': '0.2308424413204193', 'electron_affinity': '-0.9231545329093933', 'bde': '75.9337', 'bde_diff': '-14.666233'}"
+[O]N1C#CNNC1,167.85798501968384,"{'max_spin': '0.40250278', 'spin_buried_vol': '37.983124', 'ionization_energy': '0.9986821413040161', 'electron_affinity': '-0.22831475734710693', 'bde': '71.13001', 'bde_diff': '3.2825012'}"
+C=C(C)C1=C(N)[N]1,74.39264142513274,"{'max_spin': '0.48539478', 'spin_buried_vol': '31.897425', 'ionization_energy': '-0.016024764627218246', 'electron_affinity': '-0.8108269572257996', 'bde': '61.13732', 'bde_diff': '14.53389'}"
+[CH]=C1OC1C1ON(C=O)N(N2C#CC2(C#N)C=C=N)O1,136.45285439917018,"{'max_spin': '0.37744066', 'spin_buried_vol': '47.910744', 'ionization_energy': '0.8215910792350769', 'electron_affinity': '-0.13094092905521393', 'bde': '111.3463', 'bde_diff': '-37.691223'}"
+CC1OC1(C)N[O],97.55361653225762,"{'max_spin': '0.4660428', 'spin_buried_vol': '38.3297', 'ionization_energy': '1.2464234828948975', 'electron_affinity': '-0.8219654560089111', 'bde': '72.664345', 'bde_diff': '7.124054'}"
+N#CN1C=COO[N]N=N1,124.95515190703527,"{'max_spin': '0.33179286', 'spin_buried_vol': '36.68472', 'ionization_energy': '1.8546392917633057', 'electron_affinity': '0.24352285265922546', 'bde': '74.88748', 'bde_diff': '37.424904'}"
+C#CC=NC(=C=C(N=CNC)N(N)C(C)=O)C([NH])=C=O,106.99079704284668,"{'max_spin': '0.44400883', 'spin_buried_vol': '54.19124', 'ionization_energy': '0.3644272983074188', 'electron_affinity': '-0.7688066363334656', 'bde': '91.23752', 'bde_diff': '-6.744507'}"
+C=CNN=C[N]O,139.02034498112542,"{'max_spin': '0.291796', 'spin_buried_vol': '27.890266', 'ionization_energy': '0.7258840799331665', 'electron_affinity': '-0.6099478006362915', 'bde': '75.46866', 'bde_diff': '-5.4603424'}"
+[CH2]C=C(N)C#N,114.21452003717424,"{'max_spin': '0.2935023', 'spin_buried_vol': '39.2138', 'ionization_energy': '0.2929432988166809', 'electron_affinity': '-0.9809653759002686', 'bde': '79.41978', 'bde_diff': '0.0'}"
+C=C(N)N(C)N=CC[NH],31.76233160495758,"{'max_spin': '0.8666975', 'spin_buried_vol': '25.097206', 'ionization_energy': '1.659356713294983', 'electron_affinity': '-0.8644267916679382', 'bde': '99.77292', 'bde_diff': '-26.723045'}"
+C#CC1=C(C)N=C=C(C#CC(=C)N=N)C(O)=C=C(O)[N]1,139.36897373199463,"{'max_spin': '0.31131506', 'spin_buried_vol': '29.934727', 'ionization_energy': '1.3193491697311401', 'electron_affinity': '0.07823991030454636', 'bde': '67.02123', 'bde_diff': '-1.0685883'}"
+C=C=COC#CN[O],121.71796236719403,"{'max_spin': '0.40078455', 'spin_buried_vol': '25.334892', 'ionization_energy': '1.414326786994934', 'electron_affinity': '-0.249065101146698', 'bde': '72.206055', 'bde_diff': '2.253479'}"
+NNN[N]C#CO,90.49353823491505,"{'max_spin': '0.41636887', 'spin_buried_vol': '36.1068', 'ionization_energy': '0.18258988857269287', 'electron_affinity': '-0.6147516369819641', 'bde': '68.5172', 'bde_diff': '-3.5026703'}"
+[C]1=NC#CC23C4=NC5=C4C2=NC13OC#COO5,88.52112073557717,"{'max_spin': '0.48386255', 'spin_buried_vol': '43.50883', 'ionization_energy': '1.5072593688964844', 'electron_affinity': '0.444675475358963', 'bde': '104.669685', 'bde_diff': '30.0'}"
+C#CC(=C(NN)C(C#CCO)=c1c(=N)c1=C=O)N(C)[O],141.75926960366112,"{'max_spin': '0.366626', 'spin_buried_vol': '35.902256', 'ionization_energy': '0.6090909242630005', 'electron_affinity': '-0.19348609447479248', 'bde': '65.8023', 'bde_diff': '7.8992615'}"
+C=C1NN([O])C#CC1=C=C(N)N,133.7779865009444,"{'max_spin': '0.31369546', 'spin_buried_vol': '26.07073', 'ionization_energy': '0.6016589403152466', 'electron_affinity': '-0.12055229395627975', 'bde': '75.24046', 'bde_diff': '-1.4191284'}"
+N=NN1[N]N(O)N(N)C2=C3C4=C1C4C1=C3C(N)(NO2)O1,127.48028704098293,"{'max_spin': '0.14776507', 'spin_buried_vol': '43.586674', 'ionization_energy': '0.13632133603096008', 'electron_affinity': '-0.4647025763988495', 'bde': '70.190506', 'bde_diff': '4.5201645'}"
+CN[N]C(=NC=NNO)N1OOOC2(C#N)c3[nH]n2c31,109.59995431559426,"{'max_spin': '0.46203396', 'spin_buried_vol': '45.529747', 'ionization_energy': '0.4969377815723419', 'electron_affinity': '-0.022628871724009514', 'bde': '88.03902', 'bde_diff': '-17.327888'}"
+OOO[N]C#CC1C#C1,155.1836376275335,"{'max_spin': '0.33644527', 'spin_buried_vol': '32.84925', 'ionization_energy': '0.7167956233024597', 'electron_affinity': '-0.48453792929649353', 'bde': '75.688934', 'bde_diff': '10.973976'}"
+CN(O)N(C)C#C[O],138.7398101091385,"{'max_spin': '0.59525293', 'spin_buried_vol': '43.502457', 'ionization_energy': '0.7523272037506104', 'electron_affinity': '0.06558013707399368', 'bde': '63.682728', 'bde_diff': '7.956867'}"
+CC(C#N)(NCON)N([O])C#N,70.93617701530458,"{'max_spin': '0.55100787', 'spin_buried_vol': '35.535587', 'ionization_energy': '2.2475078105926514', 'electron_affinity': '0.3851070702075958', 'bde': '79.87974', 'bde_diff': '2.6096725'}"
+N#CC(N=N)=C(C#CN)C(=NN)C(=O)NN([O])O,117.61020249128342,"{'max_spin': '0.39500466', 'spin_buried_vol': '37.360435', 'ionization_energy': '0.8965418934822083', 'electron_affinity': '0.3254840075969696', 'bde': '74.085304', 'bde_diff': '-5.4087143'}"
+[O]NOC1=NN1,141.07608971425464,"{'max_spin': '0.48480353', 'spin_buried_vol': '27.690731', 'ionization_energy': '1.1988283395767212', 'electron_affinity': '-0.28822463750839233', 'bde': '74.089516', 'bde_diff': '-1.8268356'}"
+O=C1CN=C1[N]O,90.43985479218618,"{'max_spin': '0.38544428', 'spin_buried_vol': '30.603071', 'ionization_energy': '2.1757729053497314', 'electron_affinity': '0.3974568843841553', 'bde': '76.446335', 'bde_diff': '-0.9158554'}"
+N=NNC#CN1[N]C=CN1N,90.17465251684189,"{'max_spin': '0.29075864', 'spin_buried_vol': '37.107933', 'ionization_energy': '-0.7091596126556396', 'electron_affinity': '-1.134277582168579', 'bde': '61.36124', 'bde_diff': '12.188686'}"
+C#C[C](C)C,92.47650728906902,"{'max_spin': '0.59064865', 'spin_buried_vol': '39.384434', 'ionization_energy': '0.6021417379379272', 'electron_affinity': '-1.1288379430770874', 'bde': '85.37443', 'bde_diff': '16.179062'}"
+[O]N=NC1=NN1,93.2049254179001,"{'max_spin': '0.33202606', 'spin_buried_vol': '25.66281', 'ionization_energy': '1.8291958570480347', 'electron_affinity': '0.6789618730545044', 'bde': '80.89509', 'bde_diff': '-8.011932'}"
+CN=c1c(C#CN=N[N]OC)c2nc3c-2c1-3,130.71983338253838,"{'max_spin': '0.43113533', 'spin_buried_vol': '39.887627', 'ionization_energy': '1.3071883916854858', 'electron_affinity': '-0.2207399606704712', 'bde': '80.300415', 'bde_diff': '4.147667'}"
+CC(O)=C([N]N=O)N(C)O,111.60486429929735,"{'max_spin': '0.35948673', 'spin_buried_vol': '33.638725', 'ionization_energy': '0.9593544602394104', 'electron_affinity': '0.3948686420917511', 'bde': '77.74921', 'bde_diff': '-14.624451'}"
+O=C=C1C2=C3C(OC=O)=NC3C[C]=Nn3c#cc2c31,113.78752483640397,"{'max_spin': '0.67402476', 'spin_buried_vol': '36.315773', 'ionization_energy': '0.7694805860519409', 'electron_affinity': '-0.21813398599624634', 'bde': '104.94953', 'bde_diff': '-22.677734'}"
+CN1OC23C#CC4=NC4(CN)C(=O)C14C([O])=C1C2=NC134,117.56389191320966,"{'max_spin': '0.37263736', 'spin_buried_vol': '51.012547', 'ionization_energy': '1.869205355644226', 'electron_affinity': '0.8429099321365356', 'bde': '78.035774', 'bde_diff': '8.643921'}"
+C[C]1C2C3=NC(=C=NN=NOC2(C#N)CO)OC(=O)N13,128.18229347467422,"{'max_spin': '0.44476554', 'spin_buried_vol': '50.42057', 'ionization_energy': '0.6712725162506104', 'electron_affinity': '-0.6864264607429504', 'bde': '96.49432', 'bde_diff': '-3.8837814'}"
+C#CON=NN(CO)N1C#CC(=O)C2=CC(=C[N]C)N21,170.08172142505646,"{'max_spin': '0.2616462', 'spin_buried_vol': '58.164032', 'ionization_energy': '0.7540016770362854', 'electron_affinity': '-0.0368877574801445', 'bde': '73.134', 'bde_diff': '13.827858'}"
+NOC(CC#CO)=C(N)[O],127.13713327475956,"{'max_spin': '0.61485535', 'spin_buried_vol': '51.07045', 'ionization_energy': '0.4468882083892822', 'electron_affinity': '-0.7428741455078125', 'bde': '67.004005', 'bde_diff': '2.9476013'}"
+[N]=NC(=N)C(O)=C1NN2C#CN(N=C2)OO1,100.09936785697936,"{'max_spin': '0.5925232', 'spin_buried_vol': '25.678183', 'ionization_energy': '0.47596701979637146', 'electron_affinity': '-1.1622247695922852', 'bde': '66.89171', 'bde_diff': '-4.499138'}"
+C#CC1=NN1C(N)=C(N)ONO[CH]C=O,99.63132838691985,"{'max_spin': '0.4791062', 'spin_buried_vol': '38.491932', 'ionization_energy': '0.4197036921977997', 'electron_affinity': '-0.35300037264823914', 'bde': '81.680565', 'bde_diff': '-12.080879'}"
+NNN(O)N1N=C(N([O])O)C1=NO,149.40673007071018,"{'max_spin': '0.36060077', 'spin_buried_vol': '29.09988', 'ionization_energy': '0.9667890667915344', 'electron_affinity': '-0.04102189093828201', 'bde': '67.63436', 'bde_diff': '0.0'}"
+C=CN(OC)C(C([O])=NON)=C(O)OO,145.58840376138687,"{'max_spin': '0.27337238', 'spin_buried_vol': '59.257023', 'ionization_energy': '0.8452183604240417', 'electron_affinity': '0.0667121633887291', 'bde': '84.23391', 'bde_diff': '-27.152649'}"
+[O]N(NO)n1c#cc2c(O)oon-2c2c1C(O)=N2,130.75606924295425,"{'max_spin': '0.37327078', 'spin_buried_vol': '37.67482', 'ionization_energy': '1.2404884099960327', 'electron_affinity': '0.20352432131767273', 'bde': '71.185524', 'bde_diff': '0.0259552'}"
+[O]NOC1=NC23OC24C(=C3C(=O)C#CC2=NN24)ON=N1,91.61981902803693,"{'max_spin': '0.36838323', 'spin_buried_vol': '28.770435', 'ionization_energy': '1.6744052171707153', 'electron_affinity': '0.7325654625892639', 'bde': '73.38236', 'bde_diff': '3.1673965'}"
+CC1=NN2C#CN([CH]O)C#Cc3c#cn4c3OC12N4O,66.84577006101608,"{'max_spin': '0.34012142', 'spin_buried_vol': '33.85184', 'ionization_energy': '-0.0914933905005455', 'electron_affinity': '-0.8289760947227478', 'bde': '92.285545', 'bde_diff': '-20.55452'}"
+N=NNC#CC1=C([N]N)OC#CC(O)=CC(O)O1,107.09034827777316,"{'max_spin': '0.27473563', 'spin_buried_vol': '26.460491', 'ionization_energy': '0.4153776466846466', 'electron_affinity': '-0.6164373159408569', 'bde': '67.77049', 'bde_diff': '5.779434'}"
+CC1=C=NO[N]ON(C=N)C(C(N)=NN=N)=N1,160.8421773314476,"{'max_spin': '0.35925677', 'spin_buried_vol': '40.641724', 'ionization_energy': '1.1938092708587646', 'electron_affinity': '-0.2335333228111267', 'bde': '74.2638', 'bde_diff': '-4.4813843'}"
+[O]N=NN=C1CCONN1,96.43287886040554,"{'max_spin': '0.46413592', 'spin_buried_vol': '25.146547', 'ionization_energy': '1.0018181800842285', 'electron_affinity': '0.16337543725967407', 'bde': '82.514915', 'bde_diff': '-9.839302'}"
+CC=C1CC2=C3C14OC23C4=N[O],69.61301191364015,"{'max_spin': '0.43661976', 'spin_buried_vol': '26.118973', 'ionization_energy': '1.4281822443008423', 'electron_affinity': '0.4018153250217438', 'bde': '84.751816', 'bde_diff': '-6.105957'}"
+[NH]OC1=C(N)C2=NOOON=C1C13N=C4N=C(O2)C41O3,88.55635046958923,"{'max_spin': '0.34214413', 'spin_buried_vol': '30.663557', 'ionization_energy': '1.625486969947815', 'electron_affinity': '-0.3655105531215668', 'bde': '84.94827', 'bde_diff': '-4.208252'}"
+CC(N)(O)ON=C=N[O],65.9768009185791,"{'max_spin': '0.50792086', 'spin_buried_vol': '18.94412', 'ionization_energy': '1.9820224046707153', 'electron_affinity': '0.359821081161499', 'bde': '82.90849', 'bde_diff': '19.786858'}"
+CC(=NON)N(O)[N]C1=C(O)N(OO)N=C=N1,109.3614365373339,"{'max_spin': '0.69994134', 'spin_buried_vol': '36.13243', 'ionization_energy': '0.46011000871658325', 'electron_affinity': '-0.7384060621261597', 'bde': '76.060394', 'bde_diff': '-18.63932'}"
+N=COC12C(N)=C3ON4OCC(C5=C(O5)N1[O])C4=C32,137.89596987622124,"{'max_spin': '0.25955012', 'spin_buried_vol': '34.53554', 'ionization_energy': '0.535820722579956', 'electron_affinity': '-0.23149028420448303', 'bde': '76.18383', 'bde_diff': '1.1088715'}"
+CC(C1=NC1(N)C[N]N)(N1C2=NC1=C2C#N)C12N=C1O2,121.58473697730474,"{'max_spin': '0.4065503', 'spin_buried_vol': '36.58586', 'ionization_energy': '0.4591677784919739', 'electron_affinity': '-1.0522737503051758', 'bde': '77.412994', 'bde_diff': '1.0834122'}"
+CN(C)N=N[O],114.73723281281337,"{'max_spin': '0.45037243', 'spin_buried_vol': '29.087845', 'ionization_energy': '0.7599928379058838', 'electron_affinity': '-0.14813971519470215', 'bde': '81.86375', 'bde_diff': '8.489586'}"
+[CH]=NC1=COOC23ON1N(C)C(=O)N=NN2C1=C3C#C1,79.1931723356247,"{'max_spin': '0.4410587', 'spin_buried_vol': '26.246107', 'ionization_energy': '0.18830746412277222', 'electron_affinity': '-0.21270716190338135', 'bde': '98.165016', 'bde_diff': '-5.002304'}"
+NOC1=C2OOC(ON=O)=C=C(ON=C1N(N)[O])C2=O,129.8718580007553,"{'max_spin': '0.27017325', 'spin_buried_vol': '45.59193', 'ionization_energy': '1.385872483253479', 'electron_affinity': '0.30325615406036377', 'bde': '70.6222', 'bde_diff': '9.658173'}"
+CC=N[N]C(=C=C1OC(=C=O)C2(O1)c1c2c1=NN)NC,123.29248934984207,"{'max_spin': '0.3852187', 'spin_buried_vol': '42.553425', 'ionization_energy': '0.7105540037155151', 'electron_affinity': '-0.11129473894834518', 'bde': '86.06738', 'bde_diff': '-0.3934021'}"
+C=C1C(N(C#CCC(=O)C#CN)OOC)=CC=[C]N1N,85.61227869987488,"{'max_spin': '0.60612357', 'spin_buried_vol': '40.918457', 'ionization_energy': '0.32242628931999207', 'electron_affinity': '-0.3804185092449188', 'bde': '108.92184', 'bde_diff': '-29.76007'}"
+N#CC#CC12CNC1=NN2N([NH])N(O)ONC(N)=NN,132.70292070082257,"{'max_spin': '0.5517531', 'spin_buried_vol': '37.45961', 'ionization_energy': '0.7319365739822388', 'electron_affinity': '-0.40577974915504456', 'bde': '83.27042', 'bde_diff': '-8.056747'}"
+C=C1C2=CCON([O])C34C5=NC53C(=C2)C14C#CC,144.93754199785843,"{'max_spin': '0.4321079', 'spin_buried_vol': '34.46849', 'ionization_energy': '1.241255521774292', 'electron_affinity': '0.09271631389856339', 'bde': '75.62847', 'bde_diff': '-4.713463'}"
+C1CN[N]1,72.77310920613154,"{'max_spin': '0.69346493', 'spin_buried_vol': '28.577623', 'ionization_energy': '-0.22604778409004211', 'electron_affinity': '-2.002253532409668', 'bde': '76.79103', 'bde_diff': '0.0'}"
+C#CN(N)N[O],153.67006331682205,"{'max_spin': '0.4765869', 'spin_buried_vol': '27.499409', 'ionization_energy': '1.0605671405792236', 'electron_affinity': '-0.18150830268859863', 'bde': '73.54832', 'bde_diff': '6.9053497'}"
+COCON([O])C#N,100.67252912691663,"{'max_spin': '0.44952613', 'spin_buried_vol': '30.744581', 'ionization_energy': '1.8208917379379272', 'electron_affinity': '0.28993090987205505', 'bde': '79.45608', 'bde_diff': '17.016396'}"
+N=CC#CN([O])ON,134.270401597023,"{'max_spin': '0.43770522', 'spin_buried_vol': '31.155663', 'ionization_energy': '1.3774055242538452', 'electron_affinity': '0.004258148372173309', 'bde': '73.788', 'bde_diff': '14.7241745'}"
+[O]NC1=C(N=O)C#C1,115.74256438016891,"{'max_spin': '0.27562204', 'spin_buried_vol': '29.523666', 'ionization_energy': '1.699922800064087', 'electron_affinity': '0.4665051996707916', 'bde': '67.97477', 'bde_diff': '-2.9960556'}"
+C#CC#CN(O)[N]O,122.99200950350081,"{'max_spin': '0.6255354', 'spin_buried_vol': '31.70544', 'ionization_energy': '0.6260320544242859', 'electron_affinity': '-0.4067114293575287', 'bde': '80.91736', 'bde_diff': '-8.481117'}"
+O[N]C#CN=NC1=C=N1,128.68307852745056,"{'max_spin': '0.44248688', 'spin_buried_vol': '25.807423', 'ionization_energy': '1.358502745628357', 'electron_affinity': '-0.06151214987039566', 'bde': '66.55113', 'bde_diff': '5.7085037'}"
+N#CON[N]N(O)NO,110.31811654567719,"{'max_spin': '0.6036776', 'spin_buried_vol': '40.501995', 'ionization_energy': '0.2868497967720032', 'electron_affinity': '-0.18827256560325623', 'bde': '73.5509', 'bde_diff': '-3.440628'}"
+N#CN(N[O])OC(=N)N,92.76099537100112,"{'max_spin': '0.4993873', 'spin_buried_vol': '28.765793', 'ionization_energy': '2.018871545791626', 'electron_affinity': '0.18633070588111877', 'bde': '73.99558', 'bde_diff': '5.194008'}"
+CN(C#CO)N(C#N)N([O])O,152.31058818314756,"{'max_spin': '0.44814292', 'spin_buried_vol': '42.911285', 'ionization_energy': '0.9956197738647461', 'electron_affinity': '0.0487595871090889', 'bde': '76.33694', 'bde_diff': '-12.654209'}"
+[CH]=CN(N)C#CNOON,89.14547530242373,"{'max_spin': '0.8014705', 'spin_buried_vol': '28.170324', 'ionization_energy': '1.2116258144378662', 'electron_affinity': '-0.42514702677726746', 'bde': '112.75381', 'bde_diff': '-35.875626'}"
+[CH]=C=C1C#CC12C#CC2,65.58410197496414,"{'max_spin': '0.35544023', 'spin_buried_vol': '33.356113', 'ionization_energy': '0.0664624348282814', 'electron_affinity': '-0.6727727055549622', 'bde': '88.38576', 'bde_diff': '0.0'}"
+[O]C1C2=CNOC=C21,86.88896643263953,"{'max_spin': '0.6474166', 'spin_buried_vol': '25.956526', 'ionization_energy': '0.9959158897399902', 'electron_affinity': '0.14583614468574524', 'bde': '88.34671', 'bde_diff': '-32.008293'}"
+NNNN=C(NN[O])N1C#C1,92.82315999269485,"{'max_spin': '0.39259228', 'spin_buried_vol': '37.452774', 'ionization_energy': '-0.08350764960050583', 'electron_affinity': '-0.863898754119873', 'bde': '70.80288', 'bde_diff': '-0.40366364'}"
+CN1C#C[N]N1OON(O)O,84.4520629644394,"{'max_spin': '0.33145553', 'spin_buried_vol': '34.148132', 'ionization_energy': '-0.3091824948787689', 'electron_affinity': '-0.8275325298309326', 'bde': '78.83288', 'bde_diff': '-2.8535461'}"
+N=NC([O])=C=O,116.79400420827527,"{'max_spin': '0.41919813', 'spin_buried_vol': '28.314964', 'ionization_energy': '1.4874564409255981', 'electron_affinity': '-0.12155961245298386', 'bde': '80.08249', 'bde_diff': '-12.279686'}"
+O=C1C=C2C#C[C](C=N1)O2,79.40386538846153,"{'max_spin': '0.36646938', 'spin_buried_vol': '37.209404', 'ionization_energy': '1.6105207204818726', 'electron_affinity': '0.6290200352668762', 'bde': '96.49166', 'bde_diff': '2.644638'}"
+C#CC(O)=C1N[N]N1OC#N,151.62518356527602,"{'max_spin': '0.34389114', 'spin_buried_vol': '36.440582', 'ionization_energy': '0.7086866497993469', 'electron_affinity': '-0.54779452085495', 'bde': '73.171036', 'bde_diff': '-10.576515'}"
+CN(O)C#CCC1=NN=C=N[N]1,52.23039776938302,"{'max_spin': '0.748394', 'spin_buried_vol': '33.491505', 'ionization_energy': '1.6711362600326538', 'electron_affinity': '0.7303227186203003', 'bde': '84.53756', 'bde_diff': '-13.681862'}"
+NC(O)=C(C=O)C(O[O])=C(O)NO,105.77366454260692,"{'max_spin': '0.46246082', 'spin_buried_vol': '44.777966', 'ionization_energy': '0.45653778314590454', 'electron_affinity': '-0.11436347663402557', 'bde': '82.993225', 'bde_diff': '-17.264862'}"
+C=CCN=NNN([O])NC#CNOC,127.13089842455727,"{'max_spin': '0.5633161', 'spin_buried_vol': '33.611294', 'ionization_energy': '0.5857304930686951', 'electron_affinity': '-0.27751442790031433', 'bde': '74.642006', 'bde_diff': '-3.056366'}"
+[CH]=C=C(CN)c1nc1=O,125.39583888224195,"{'max_spin': '0.43255034', 'spin_buried_vol': '40.908154', 'ionization_energy': '1.2664438486099243', 'electron_affinity': '-0.04653795063495636', 'bde': '83.13755', 'bde_diff': '-2.6909485'}"
+NN=C1O[N]N2C#CN=NN1OC2,174.81849749173438,"{'max_spin': '0.19088008', 'spin_buried_vol': '38.14623', 'ionization_energy': '0.7501421570777893', 'electron_affinity': '-0.3312097191810608', 'bde': '70.39791', 'bde_diff': '10.616188'}"
+N=C1C#CC2(C#CO2)N([O])NN=C1,160.47783769028527,"{'max_spin': '0.30310565', 'spin_buried_vol': '43.09397', 'ionization_energy': '0.6367310285568237', 'electron_affinity': '-0.3169676959514618', 'bde': '74.51592', 'bde_diff': '2.4068909'}"
+NNC#CNN([O])O,109.79056854758943,"{'max_spin': '0.49012935', 'spin_buried_vol': '31.99552', 'ionization_energy': '0.4048141539096832', 'electron_affinity': '-0.15331918001174927', 'bde': '73.61059', 'bde_diff': '-4.1116104'}"
+NC1=C(C2([N]N(O)O)CC=N2)C#C1,76.62093776464462,"{'max_spin': '0.4635935', 'spin_buried_vol': '49.800613', 'ionization_energy': '0.040558699518442154', 'electron_affinity': '-0.7629552483558655', 'bde': '86.42426', 'bde_diff': '-13.201691'}"
+CC=CCC(=O)[N]C,69.71897494792938,"{'max_spin': '0.8267217', 'spin_buried_vol': '36.05506', 'ionization_energy': '2.0438811779022217', 'electron_affinity': '0.7582136988639832', 'bde': '107.090034', 'bde_diff': '-26.876968'}"
+C=C1NOC#CN(ON[O])C#CN1NO,138.73013780798232,"{'max_spin': '0.32778567', 'spin_buried_vol': '25.316212', 'ionization_energy': '0.6806194186210632', 'electron_affinity': '-0.24754387140274048', 'bde': '73.811134', 'bde_diff': '0.37631226'}"
+[CH]1C2=COOC(=C3ON=C13)ONOC=N2,152.71391788550784,"{'max_spin': '0.33829063', 'spin_buried_vol': '29.810656', 'ionization_energy': '1.178367257118225', 'electron_affinity': '-0.21717053651809692', 'bde': '73.82788', 'bde_diff': '0.0'}"
+CC(C#C[O])(C#CNC=O)N(N)O,115.24954041412897,"{'max_spin': '0.48693717', 'spin_buried_vol': '48.421127', 'ionization_energy': '1.650464653968811', 'electron_affinity': '0.616162121295929', 'bde': '71.16685', 'bde_diff': '1.2540894'}"
+C#CN(N)C#CN(N)[O],165.7699653506279,"{'max_spin': '0.31666437', 'spin_buried_vol': '31.603184', 'ionization_energy': '0.8348549008369446', 'electron_affinity': '-0.2917535901069641', 'bde': '75.15861', 'bde_diff': '8.264183'}"
+[O]NC#CNNO,152.87931308576037,"{'max_spin': '0.41345903', 'spin_buried_vol': '25.374025', 'ionization_energy': '1.1003364324569702', 'electron_affinity': '-0.27212807536125183', 'bde': '71.08019', 'bde_diff': '-1.9020157'}"
+CNN=C=C=C1C#CON[N]1,156.81541159536158,"{'max_spin': '0.3612991', 'spin_buried_vol': '36.91302', 'ionization_energy': '0.9174962043762207', 'electron_affinity': '-0.08686568588018417', 'bde': '73.637566', 'bde_diff': '-1.8056107'}"
+N#CNN([O])O,105.8112859725952,"{'max_spin': '0.5207011', 'spin_buried_vol': '32.37686', 'ionization_energy': '1.20896577835083', 'electron_affinity': '0.2608090937137604', 'bde': '73.90625', 'bde_diff': '0.0'}"
+CC1=C2N=C[N]N(N=N1)O2,135.72935444968087,"{'max_spin': '0.30490968', 'spin_buried_vol': '46.095028', 'ionization_energy': '1.5861834287643433', 'electron_affinity': '0.2711217701435089', 'bde': '63.783012', 'bde_diff': '14.206955'}"
+CNNOC(=O)C(C)(OC#CNOO)N(N)[O],166.3297814130783,"{'max_spin': '0.45174986', 'spin_buried_vol': '38.917274', 'ionization_energy': '0.8218541145324707', 'electron_affinity': '-0.3102320730686188', 'bde': '73.90174', 'bde_diff': '1.8259583'}"
+C=Cc1c[nH]c(=O)c#con1C1=C(N=N[N]N=O)C#C1,85.63504908766066,"{'max_spin': '0.33114177', 'spin_buried_vol': '35.830383', 'ionization_energy': '1.1963520050048828', 'electron_affinity': '0.678615391254425', 'bde': '82.40776', 'bde_diff': '1.8674927'}"
+C#CN([O])N=C=COC(=C=C(N=O)OOO)C(N)=CN,125.00889098644258,"{'max_spin': '0.42436415', 'spin_buried_vol': '27.908836', 'ionization_energy': '0.8287720084190369', 'electron_affinity': '-0.014063805341720581', 'bde': '78.44846', 'bde_diff': '-5.3832626'}"
+CN=C[N]O,108.30869907140735,"{'max_spin': '0.37825778', 'spin_buried_vol': '30.946344', 'ionization_energy': '1.7607847452163696', 'electron_affinity': '-0.3441597521305084', 'bde': '77.659935', 'bde_diff': '-6.0113144'}"
+CNNN([O])C#N,108.87112150021963,"{'max_spin': '0.47875014', 'spin_buried_vol': '30.22784', 'ionization_energy': '1.4169930219650269', 'electron_affinity': '0.19744771718978882', 'bde': '79.38471', 'bde_diff': '-3.8826218'}"
+CN(C#CNO)C1=C(N)[CH]1,53.45954251289368,"{'max_spin': '0.5720638', 'spin_buried_vol': '32.062733', 'ionization_energy': '-1.524271011352539', 'electron_affinity': '-1.631986141204834', 'bde': '93.21815', 'bde_diff': '-22.579506'}"
+NONC#CN([O])O,146.16091166436672,"{'max_spin': '0.43521017', 'spin_buried_vol': '29.888594', 'ionization_energy': '0.9347505569458008', 'electron_affinity': '-0.07022248953580856', 'bde': '71.99642', 'bde_diff': '0.0'}"
+CC(=C1C=CC1=CO)N([O])O,88.39395016431808,"{'max_spin': '0.3837861', 'spin_buried_vol': '32.583256', 'ionization_energy': '0.16130894422531128', 'electron_affinity': '-0.6832100749015808', 'bde': '70.429504', 'bde_diff': '0.0'}"
+C#C[N]C(C)=C(C(=O)O)N1C2=C3N=C(C=C(N)N)C2=C31,137.99302277394705,"{'max_spin': '0.24702677', 'spin_buried_vol': '44.97093', 'ionization_energy': '0.5815145969390869', 'electron_affinity': '0.1491783857345581', 'bde': '79.014786', 'bde_diff': '5.4991913'}"
+[O]N=C1NN2C#CC1=CC2,124.98645460605621,"{'max_spin': '0.5269882', 'spin_buried_vol': '26.335865', 'ionization_energy': '0.9059075117111206', 'electron_affinity': '-0.22964760661125183', 'bde': '86.36334', 'bde_diff': '-14.967911'}"
+C#CC(=C=[N])C(=CN)CC,167.3790718146733,"{'max_spin': '0.30571103', 'spin_buried_vol': '51.326767', 'ionization_energy': '0.587909996509552', 'electron_affinity': '-0.3933994770050049', 'bde': '65.69264', 'bde_diff': '19.40419'}"
+NNN=C1CON([O])C#COO1,134.14153816018788,"{'max_spin': '0.30181134', 'spin_buried_vol': '26.18776', 'ionization_energy': '1.2184091806411743', 'electron_affinity': '0.13581785559654236', 'bde': '77.52239', 'bde_diff': '-2.2367172'}"
+[NH]NC(=C=C1ON(OCO)C2=C1C#C2)C(=N)C=CC=O,111.22734364441465,"{'max_spin': '0.43836147', 'spin_buried_vol': '49.684093', 'ionization_energy': '0.4086301326751709', 'electron_affinity': '-0.5441127419471741', 'bde': '79.18918', 'bde_diff': '-2.3123016'}"
+CC1(O)ON([N]N)C#CC12C(=C=N)C2=C(O)C(=O)O,135.9784301519394,"{'max_spin': '0.3945344', 'spin_buried_vol': '33.49547', 'ionization_energy': '0.6951772570610046', 'electron_affinity': '-0.13319510221481323', 'bde': '77.41075', 'bde_diff': '-7.002716'}"
+C#CCN([O])CO,131.28325074059623,"{'max_spin': '0.51661396', 'spin_buried_vol': '34.108955', 'ionization_energy': '1.0237476825714111', 'electron_affinity': '-0.5974361896514893', 'bde': '73.335045', 'bde_diff': '9.4859085'}"
+[O]C=C(ONO)C1=CC#C1,149.52335162673677,"{'max_spin': '0.31805742', 'spin_buried_vol': '38.601692', 'ionization_energy': '0.6754747033119202', 'electron_affinity': '-0.22488757967948914', 'bde': '65.89742', 'bde_diff': '6.9615097'}"
+NN[N]C(N)=CO,103.10836126123155,"{'max_spin': '0.39644095', 'spin_buried_vol': '40.09049', 'ionization_energy': '-0.2815943658351898', 'electron_affinity': '-1.238100290298462', 'bde': '74.779785', 'bde_diff': '-11.775097'}"
+C=CC1=NN(N=N)C(=N)NN(C2=C=N[C]=CO2)N=C=N1,143.34259057044983,"{'max_spin': '0.32094276', 'spin_buried_vol': '34.38973', 'ionization_energy': '1.027706265449524', 'electron_affinity': '-0.13977977633476257', 'bde': '111.92779', 'bde_diff': '-35.259636'}"
+N#CN[N]O,81.81214652742659,"{'max_spin': '0.7181581', 'spin_buried_vol': '26.773947', 'ionization_energy': '1.124792456626892', 'electron_affinity': '-0.8456333875656128', 'bde': '77.89649', 'bde_diff': '-4.6590424'}"
+[CH]=C=C(N)C12OC34OC5=C6C(N=O)(C3=C(O)N(N)N51)C642,118.66146928071976,"{'max_spin': '0.25839362', 'spin_buried_vol': '56.58115', 'ionization_energy': '0.21026751399040222', 'electron_affinity': '-0.2984485328197479', 'bde': '85.78292', 'bde_diff': '-9.799591'}"
+O=C=NC1(C2=C=N[C](O)NN=N2)C2=C=NN21,131.7884515268462,"{'max_spin': '0.48718247', 'spin_buried_vol': '31.954102', 'ionization_energy': '0.609139084815979', 'electron_affinity': '-0.09809132665395737', 'bde': '74.03538', 'bde_diff': '15.194611'}"
+C#CC(=N)C(=O)ON[O],118.15355573594569,"{'max_spin': '0.5054761', 'spin_buried_vol': '30.048325', 'ionization_energy': '1.5888458490371704', 'electron_affinity': '-0.10294980555772781', 'bde': '73.81418', 'bde_diff': '7.1694717'}"
+CCOC#CC=C[O],139.52757421987397,"{'max_spin': '0.4599024', 'spin_buried_vol': '32.876602', 'ionization_energy': '1.1678069829940796', 'electron_affinity': '0.11998490244150162', 'bde': '76.05429', 'bde_diff': '20.946617'}"
+O=C=CC#CN1[N]OOC#CO1,146.26605575638158,"{'max_spin': '0.56154597', 'spin_buried_vol': '35.117207', 'ionization_energy': '0.9307318329811096', 'electron_affinity': '-0.08537887781858444', 'bde': '74.80577', 'bde_diff': '19.017174'}"
+C#CC#CC1=C([O])C#C1,108.67805057764053,"{'max_spin': '0.49335572', 'spin_buried_vol': '33.345837', 'ionization_energy': '1.6827173233032227', 'electron_affinity': '0.4735013544559479', 'bde': '68.291756', 'bde_diff': '56.898483'}"
+C=CC([C](C)C1(C#CN)NO1)=C(O)NOC,82.5758945941925,"{'max_spin': '0.5514873', 'spin_buried_vol': '60.15026', 'ionization_energy': '-0.5291690826416016', 'electron_affinity': '-1.2780227661132812', 'bde': '87.629845', 'bde_diff': '-22.499107'}"
+N=CN([O])N(C#CONN(O)C(=O)O)OO,121.89379897287914,"{'max_spin': '0.4779852', 'spin_buried_vol': '39.24468', 'ionization_energy': '1.5530762672424316', 'electron_affinity': '0.2555484473705292', 'bde': '74.60868', 'bde_diff': '1.3977966'}"
+CNN=C(ON(C)[O])C(N)=O,138.86450276204516,"{'max_spin': '0.48039195', 'spin_buried_vol': '33.943027', 'ionization_energy': '0.5767250061035156', 'electron_affinity': '-0.4462656080722809', 'bde': '72.59048', 'bde_diff': '12.447884'}"
+C#CC12C#CN(O[O])C(=N1)C2=C1ON1C#CN=C=C=C,107.1528992141996,"{'max_spin': '0.16104245', 'spin_buried_vol': '45.234974', 'ionization_energy': '1.5263839960098267', 'electron_affinity': '0.4566635489463806', 'bde': '88.1158', 'bde_diff': '2.40493'}"
+N=CC1CC(O)=C1[O],152.88019999435969,"{'max_spin': '0.557291', 'spin_buried_vol': '40.29758', 'ionization_energy': '1.1724931001663208', 'electron_affinity': '-0.011132284998893738', 'bde': '70.83838', 'bde_diff': '0.016662598'}"
+N=CC=C1OC(C#C[O])C2=C1O2,108.48305152995246,"{'max_spin': '0.4285883', 'spin_buried_vol': '40.594025', 'ionization_energy': '1.6088742017745972', 'electron_affinity': '0.5919020771980286', 'bde': '69.46119', 'bde_diff': '2.8325424'}"
+NC1=C=CO[N]1,86.10617637634277,"{'max_spin': '0.7383251', 'spin_buried_vol': '36.06743', 'ionization_energy': '0.3016950786113739', 'electron_affinity': '-0.917153537273407', 'bde': '59.854668', 'bde_diff': '19.249245'}"
+CC1=C(N[O])C#C1,130.0620705485344,"{'max_spin': '0.26128718', 'spin_buried_vol': '31.35389', 'ionization_energy': '0.4932103753089905', 'electron_affinity': '-0.9823166131973267', 'bde': '69.70115', 'bde_diff': '1.5784149'}"
+C#CCC#CN[O],105.80111539363861,"{'max_spin': '0.3925298', 'spin_buried_vol': '25.427605', 'ionization_energy': '1.7231701612472534', 'electron_affinity': '-0.27814581990242004', 'bde': '71.27077', 'bde_diff': '2.6137772'}"
+C#CC(N)=C=N[O],84.27251837934769,"{'max_spin': '0.50529265', 'spin_buried_vol': '19.51454', 'ionization_energy': '1.3709449768066406', 'electron_affinity': '0.20913559198379517', 'bde': '82.39962', 'bde_diff': '12.070625'}"
+N=CN([O])NN,158.77065241336823,"{'max_spin': '0.46132725', 'spin_buried_vol': '31.837015', 'ionization_energy': '0.8433986902236938', 'electron_affinity': '-0.27534201741218567', 'bde': '72.87676', 'bde_diff': '2.2074661'}"
+[CH2]C1NC=C=C(C2(C#N)C3=NC32C#N)C(=O)C2=C1N=N2,65.63266726902553,"{'max_spin': '0.5077593', 'spin_buried_vol': '38.20267', 'ionization_energy': '1.5954457521438599', 'electron_affinity': '-0.5903657078742981', 'bde': '101.69196', 'bde_diff': '-32.26818'}"
+O=CC1=C[N]NC#C1,105.5226086803845,"{'max_spin': '0.29887494', 'spin_buried_vol': '31.82618', 'ionization_energy': '1.1893583536148071', 'electron_affinity': '0.3331475555896759', 'bde': '63.445305', 'bde_diff': '1.9950027'}"
+[O]N(O)C#CC1=NN1,136.20311397314072,"{'max_spin': '0.37442115', 'spin_buried_vol': '29.924171', 'ionization_energy': '1.3901845216751099', 'electron_affinity': '0.07568082958459854', 'bde': '72.873024', 'bde_diff': '-2.0238266'}"
+CN([O])NN(C)O,106.46418043545313,"{'max_spin': '0.46440357', 'spin_buried_vol': '38.675003', 'ionization_energy': '0.3997103273868561', 'electron_affinity': '-0.6092270016670227', 'bde': '70.84345', 'bde_diff': '0.0'}"
+[O]NC#CN(NO)C1=NN=C1,158.13000067642756,"{'max_spin': '0.28114432', 'spin_buried_vol': '25.633732', 'ionization_energy': '1.115500807762146', 'electron_affinity': '-0.29753902554512024', 'bde': '71.07913', 'bde_diff': '0.8339691'}"
+NC#CN([O])N1C=N1,159.0204391926527,"{'max_spin': '0.44677967', 'spin_buried_vol': '32.636898', 'ionization_energy': '1.0449401140213013', 'electron_affinity': '-0.059803448617458344', 'bde': '74.56656', 'bde_diff': '9.537315'}"
+[CH2]CC(N)=C(N)C(=C)C#N,55.66684218815394,"{'max_spin': '0.8611032', 'spin_buried_vol': '31.324581', 'ionization_energy': '0.5457092523574829', 'electron_affinity': '-1.4039968252182007', 'bde': '99.58715', 'bde_diff': '-24.182037'}"
+[CH2]N(NN)C(=C=C=O)C1=C=C=C=C2C(=O)OC#CN2O1,74.01998901367188,"{'max_spin': '0.28655815', 'spin_buried_vol': '38.347897', 'ionization_energy': '0.13990387320518494', 'electron_affinity': '-0.6899369359016418', 'bde': '91.36075', 'bde_diff': '-19.440918'}"
+[O]N(C#CC(=C=C=O)OC1(OC2=NC#C2)C#CO1)CO,165.4137068731444,"{'max_spin': '0.2685731', 'spin_buried_vol': '43.24865', 'ionization_energy': '0.6786595582962036', 'electron_affinity': '-0.3035484254360199', 'bde': '72.98761', 'bde_diff': '19.082504'}"
+C#CN([C]=C)C(N)(C#C)C#CC1=C2C#CC2(CC)C1=O,108.22284303392682,"{'max_spin': '0.3747842', 'spin_buried_vol': '45.08315', 'ionization_energy': '0.447536438703537', 'electron_affinity': '-0.06406841427087784', 'bde': '109.005806', 'bde_diff': '-12.319275'}"
+C#CC1[N]C1C=O,77.63760942007814,"{'max_spin': '0.8195493', 'spin_buried_vol': '34.933125', 'ionization_energy': '1.7453497648239136', 'electron_affinity': '0.00971464067697525', 'bde': '95.8483', 'bde_diff': '-5.8643265'}"
+C1#CC2=C1CO[N]O2,120.77315715381079,"{'max_spin': '0.4359567', 'spin_buried_vol': '30.917164', 'ionization_energy': '0.49630293250083923', 'electron_affinity': '-1.0228157043457031', 'bde': '76.78668', 'bde_diff': '7.3628464'}"
+[O]N(O)C1=NC1,153.12060129642487,"{'max_spin': '0.31615084', 'spin_buried_vol': '33.20262', 'ionization_energy': '1.2165617942810059', 'electron_affinity': '-0.09929277747869492', 'bde': '74.57664', 'bde_diff': '0.0'}"
+N=C=C=C([O])N1CNC(O)=CC2=C(O)N1C#CC2=C=O,105.93219256401062,"{'max_spin': '0.2511897', 'spin_buried_vol': '40.910755', 'ionization_energy': '0.10607192665338516', 'electron_affinity': '-0.5925780534744263', 'bde': '70.98803', 'bde_diff': '-7.5918617'}"
+CN1NNOO[N]C2(C#C2)N1N(N)O,123.32130706310272,"{'max_spin': '0.41434878', 'spin_buried_vol': '41.589275', 'ionization_energy': '0.5697641968727112', 'electron_affinity': '-0.4467375874519348', 'bde': '83.64848', 'bde_diff': '-10.604469'}"
+CC#CON(N=[N])N1ON=C(C#N)C(=C=C2N=N2)O1,112.83035280023303,"{'max_spin': '0.59033144', 'spin_buried_vol': '30.915686', 'ionization_energy': '1.2041547298431396', 'electron_affinity': '-0.46222957968711853', 'bde': '78.87257', 'bde_diff': '11.072556'}"
+C=C(C=C=N[O])N=C(N=O)C1(N=O)C#COO1,100.13084599801472,"{'max_spin': '0.43510118', 'spin_buried_vol': '44.265755', 'ionization_energy': '1.8755452632904053', 'electron_affinity': '0.27554789185523987', 'bde': '84.12201', 'bde_diff': '6.528084'}"
+CNC(O)=C=C(C=O)NN(O)O[NH],61.23592453343526,"{'max_spin': '0.85488456', 'spin_buried_vol': '24.47671', 'ionization_energy': '1.1772011518478394', 'electron_affinity': '-0.5601161122322083', 'bde': '85.5794', 'bde_diff': '-10.707184'}"
+C#CN([O])N=C=C1C(C#N)=C=C(C)N1O,139.17447691942965,"{'max_spin': '0.65569663', 'spin_buried_vol': '43.004536', 'ionization_energy': '0.9909939169883728', 'electron_affinity': '0.013880334794521332', 'bde': '78.2915', 'bde_diff': '-11.15979'}"
+[O]N=NC1=C(OOO)C23N=C=C=C4C2=NC413,118.3821539751121,"{'max_spin': '0.220688', 'spin_buried_vol': '53.982426', 'ionization_energy': '1.6239262819290161', 'electron_affinity': '0.6822924017906189', 'bde': '78.21663', 'bde_diff': '6.094612'}"
+C=C=C(NN)C1=C=NC1(C#CO[CH]C=NN)ON1C#C1,80.7881536483765,"{'max_spin': '0.33297747', 'spin_buried_vol': '40.22965', 'ionization_energy': '0.25446817278862', 'electron_affinity': '-0.5925233960151672', 'bde': '82.10117', 'bde_diff': '-4.6698074'}"
+C1#CC#CC2N=NC2O[N]C#C1,115.4561462402344,"{'max_spin': '0.21992302', 'spin_buried_vol': '31.69125', 'ionization_energy': '2.1433663368225098', 'electron_affinity': '0.7304300665855408', 'bde': '78.06372', 'bde_diff': '2.2063217'}"
+CON=NC#CC(C)C(O)=C([NH])ON,156.33526414632797,"{'max_spin': '0.39368084', 'spin_buried_vol': '51.019306', 'ionization_energy': '0.6544420719146729', 'electron_affinity': '-0.846136748790741', 'bde': '74.163574', 'bde_diff': '-7.420433'}"
+CC(=C([O])O)N1C#C1,97.63553383520672,"{'max_spin': '0.41847953', 'spin_buried_vol': '40.479454', 'ionization_energy': '0.08183387666940689', 'electron_affinity': '-0.5879194736480713', 'bde': '63.756733', 'bde_diff': '0.0'}"
+CC1CC2(OC2=O)C(=CNO)[C]=N1,77.90281988893236,"{'max_spin': '0.66767496', 'spin_buried_vol': '43.9372', 'ionization_energy': '0.3868766725063324', 'electron_affinity': '-0.6548407673835754', 'bde': '99.34348', 'bde_diff': '-30.46502'}"
+CN(C)NN[O],103.94774568080902,"{'max_spin': '0.46794015', 'spin_buried_vol': '27.344753', 'ionization_energy': '0.2940863072872162', 'electron_affinity': '-0.8282475471496582', 'bde': '69.06883', 'bde_diff': '0.9308014'}"
+CC1=CN(N)C=C=CC#CN1N[O],103.92307183465786,"{'max_spin': '0.2519594', 'spin_buried_vol': '39.829792', 'ionization_energy': '0.03787193074822426', 'electron_affinity': '-0.8612464070320129', 'bde': '73.7472', 'bde_diff': '-0.872612'}"
+C=C(N)C#C[N]O,108.60259771347046,"{'max_spin': '0.34117532', 'spin_buried_vol': '25.661364', 'ionization_energy': '1.5591485500335693', 'electron_affinity': '-0.3107118010520935', 'bde': '71.35349', 'bde_diff': '0.62496185'}"
+NN=NC#C[O],150.85955536365506,"{'max_spin': '0.29015547', 'spin_buried_vol': '29.695402', 'ionization_energy': '1.1579498052597046', 'electron_affinity': '-0.04704352095723152', 'bde': '61.644413', 'bde_diff': '29.945835'}"
+[O]NOOC1=NN1,129.79251807928085,"{'max_spin': '0.48294106', 'spin_buried_vol': '24.996372', 'ionization_energy': '1.2798634767532349', 'electron_affinity': '-0.2909429967403412', 'bde': '73.299675', 'bde_diff': '-0.3780136'}"
+C=[C]C(COCO)=C(N)N=NNN,68.85215204954147,"{'max_spin': '0.29712215', 'spin_buried_vol': '33.70826', 'ionization_energy': '-0.7400433421134949', 'electron_affinity': '-1.3155843019485474', 'bde': '88.54994', 'bde_diff': '-10.391327'}"
+NC#CC(C1=NN1)=C(C=CN)NN=N[O],105.06912001541684,"{'max_spin': '0.41657537', 'spin_buried_vol': '26.364393', 'ionization_energy': '0.5498965978622437', 'electron_affinity': '-0.1150454506278038', 'bde': '81.55002', 'bde_diff': '-10.112679'}"
+N#CN([O])NNO,90.05806100368503,"{'max_spin': '0.48989183', 'spin_buried_vol': '31.036255', 'ionization_energy': '1.981465220451355', 'electron_affinity': '0.45164766907691956', 'bde': '81.062294', 'bde_diff': '-7.699745'}"
+CNC(C(O)=NO)=C([NH])C#CNN,91.52160150664193,"{'max_spin': '0.34934914', 'spin_buried_vol': '32.016678', 'ionization_energy': '0.07988319545984268', 'electron_affinity': '-0.5982577800750732', 'bde': '74.25927', 'bde_diff': '-4.168358'}"
+N#CN(C(=C=C(C1=C=N1)C1=C=NC1=O)N=O)N([O])N=O,102.85955658980777,"{'max_spin': '0.2812945', 'spin_buried_vol': '29.51624', 'ionization_energy': '1.267008662223816', 'electron_affinity': '0.3175249397754669', 'bde': '76.13178', 'bde_diff': '30.0'}"
+CC1N=CN([O])N2C#CNC(=C2)N1,101.23250890629632,"{'max_spin': '0.29652658', 'spin_buried_vol': '34.167286', 'ionization_energy': '0.28628161549568176', 'electron_affinity': '-0.5523455142974854', 'bde': '73.015976', 'bde_diff': '2.0793762'}"
+CC#CN(O)N[O],142.090488748891,"{'max_spin': '0.46297863', 'spin_buried_vol': '26.388218', 'ionization_energy': '1.1873887777328491', 'electron_affinity': '-0.024751819670200348', 'bde': '72.43624', 'bde_diff': '2.4524002'}"
+N=C=CON=C(N[O])C(=O)OO,135.80888935497828,"{'max_spin': '0.3200293', 'spin_buried_vol': '29.060268', 'ionization_energy': '1.4283924102783203', 'electron_affinity': '-0.1759401261806488', 'bde': '70.95782', 'bde_diff': '-4.473984'}"
+NOC([O])=C=C1NC#CNn2c#cn21,111.3390634570803,"{'max_spin': '0.23158538', 'spin_buried_vol': '35.024323', 'ionization_energy': '0.12347110360860825', 'electron_affinity': '-0.4963225722312927', 'bde': '68.76295', 'bde_diff': '7.280052'}"
+C=NNC#C[N]O,121.8261604309082,"{'max_spin': '0.56256485', 'spin_buried_vol': '24.954403', 'ionization_energy': '0.7153780460357666', 'electron_affinity': '-0.6822695136070251', 'bde': '70.65698', 'bde_diff': '0.42321014'}"
+[O]N1C2=NC2=C2OC21,159.7590806058475,"{'max_spin': '0.34493577', 'spin_buried_vol': '29.587606', 'ionization_energy': '0.9404541254043579', 'electron_affinity': '-0.1521163284778595', 'bde': '76.41386', 'bde_diff': '28.834496'}"
+[O]C=C1C#CC1,154.81829412494386,"{'max_spin': '0.43425822', 'spin_buried_vol': '31.955235', 'ionization_energy': '0.8221246600151062', 'electron_affinity': '-0.24391773343086243', 'bde': '74.278465', 'bde_diff': '10.050064'}"
+CC#CCC(=NNN)C(N[O])N(O)C=C=N,150.47281402349472,"{'max_spin': '0.42450765', 'spin_buried_vol': '46.698196', 'ionization_energy': '0.7447786331176758', 'electron_affinity': '-0.7458227276802063', 'bde': '74.09506', 'bde_diff': '-8.751793'}"
+C#CN(O)[N]C#N,108.3498948812485,"{'max_spin': '0.28007776', 'spin_buried_vol': '36.42643', 'ionization_energy': '1.9434095621109009', 'electron_affinity': '0.7106847167015076', 'bde': '80.41937', 'bde_diff': '-2.805153'}"
+NNN1C#CC=[C]N=C1N,43.36578416824341,"{'max_spin': '0.82724357', 'spin_buried_vol': '34.727962', 'ionization_energy': '0.10082346946001053', 'electron_affinity': '-0.705446720123291', 'bde': '109.64546', 'bde_diff': '-35.832115'}"
+[CH]=C1C(=N)C23C=CC2=CC13,120.71269762516022,"{'max_spin': '0.6829888', 'spin_buried_vol': '29.862139', 'ionization_energy': '0.9456759095191956', 'electron_affinity': '-0.3438791036605835', 'bde': '109.11496', 'bde_diff': '-20.493118'}"
+C(=C1C2=C1C=C2)=C1NC2=NC1[N]2,105.57153173855372,"{'max_spin': '0.48190272', 'spin_buried_vol': '34.249706', 'ionization_energy': '0.5738916397094727', 'electron_affinity': '-0.1258755326271057', 'bde': '99.64514', 'bde_diff': '-13.847458'}"
+[NH]C(N)=C=CCO,98.08505938734325,"{'max_spin': '0.66546416', 'spin_buried_vol': '42.722713', 'ionization_energy': '1.2839783430099487', 'electron_affinity': '-0.41072240471839905', 'bde': '91.910095', 'bde_diff': '-13.00547'}"
+[O]NOC1=C2C3=C4C#CN5N=C(C5=O)C2(C2=C4O2)N13,119.86457785964012,"{'max_spin': '0.22644074', 'spin_buried_vol': '31.186615', 'ionization_energy': '0.9883980751037598', 'electron_affinity': '0.41370725631713867', 'bde': '72.39236', 'bde_diff': '3.7365189'}"
+NN1N2C#CC3(NO)C(=C(N[O])N2)ON13,126.14000303404671,"{'max_spin': '0.2038736', 'spin_buried_vol': '50.69067', 'ionization_energy': '0.3660014569759369', 'electron_affinity': '-0.561211884021759', 'bde': '70.758', 'bde_diff': '1.532959'}"
+NC1=CC(=C(C#COO)[N]O)CO1,94.241375207901,"{'max_spin': '0.31549156', 'spin_buried_vol': '35.015953', 'ionization_energy': '-0.053543683141469955', 'electron_affinity': '-0.8051760792732239', 'bde': '66.39166', 'bde_diff': '2.5054855'}"
+[N]=C=C1C23CN(O2)C2=C3C13C(NCO)=C=C23,128.91681015491486,"{'max_spin': '0.7140874', 'spin_buried_vol': '39.62118', 'ionization_energy': '0.8921008110046387', 'electron_affinity': '0.043049998581409454', 'bde': '72.18822', 'bde_diff': '8.860695'}"
+[NH]N(C=N)C(=O)C(=C=C1C#C1)N=O,160.51332518458366,"{'max_spin': '0.19497909', 'spin_buried_vol': '45.26228', 'ionization_energy': '0.9629796743392944', 'electron_affinity': '-0.22484052181243896', 'bde': '86.14908', 'bde_diff': '0.0'}"
+N=C1[N]N=NNC#CC1=C(N)O,98.20562112331389,"{'max_spin': '0.6306466', 'spin_buried_vol': '31.110619', 'ionization_energy': '1.168357491493225', 'electron_affinity': '0.14807245135307312', 'bde': '87.7359', 'bde_diff': '-13.626709'}"
+C=C1C2=CC1=C2ON(C)[O],131.04817297628946,"{'max_spin': '0.32199678', 'spin_buried_vol': '35.24474', 'ionization_energy': '0.49721527099609375', 'electron_affinity': '-0.5858475565910339', 'bde': '72.82694', 'bde_diff': '25.83802'}"
+CC(=CO)N[O],119.30913278886248,"{'max_spin': '0.3236076', 'spin_buried_vol': '25.599115', 'ionization_energy': '1.0084527730941772', 'electron_affinity': '-0.7159035205841064', 'bde': '68.98401', 'bde_diff': '-0.4704361'}"
+CC([C]=O)=C(N=NNO)C1=C2N=C1C2=O,85.94064695494515,"{'max_spin': '0.60194725', 'spin_buried_vol': '36.237373', 'ionization_energy': '0.42813926935195923', 'electron_affinity': '-0.0836118832230568', 'bde': '88.4484', 'bde_diff': '-16.37239'}"
+N#CC(C(N)=O)=C(N)N[O],139.30726194381714,"{'max_spin': '0.44843316', 'spin_buried_vol': '36.72892', 'ionization_energy': '1.4550772905349731', 'electron_affinity': '-0.1266363561153412', 'bde': '73.290565', 'bde_diff': '10.571579'}"
+CC#CN(N)N([O])O,126.7812118274825,"{'max_spin': '0.44630298', 'spin_buried_vol': '37.385933', 'ionization_energy': '0.49263066053390503', 'electron_affinity': '0.00792548805475235', 'bde': '75.939', 'bde_diff': '0.0'}"
+C=CN(N)[O],141.99729186296463,"{'max_spin': '0.34028396', 'spin_buried_vol': '34.01149', 'ionization_energy': '0.6963264346122742', 'electron_affinity': '-0.6443824768066406', 'bde': '72.513374', 'bde_diff': '8.566612'}"
+COC1=CC2(C)OC(N)C12C=C=[N],127.30370366573334,"{'max_spin': '0.47052413', 'spin_buried_vol': '50.82991', 'ionization_energy': '1.5147594213485718', 'electron_affinity': '-0.3438134789466858', 'bde': '70.00922', 'bde_diff': '21.162071'}"
+N=[C]C1C(N)=NC1=C1C2=NOC(=C1O)NC2,73.02871352434158,"{'max_spin': '0.27299842', 'spin_buried_vol': '36.678635', 'ionization_energy': '-0.3221334218978882', 'electron_affinity': '-0.866608738899231', 'bde': '96.34579', 'bde_diff': '-26.287064'}"
+N=C1N=C=Nc2c#cc(nc2C#C[O])C1=O,109.14334590945924,"{'max_spin': '0.24649617', 'spin_buried_vol': '37.654972', 'ionization_energy': '1.7294484376907349', 'electron_affinity': '0.7638587355613708', 'bde': '69.747086', 'bde_diff': '27.294388'}"
+O=NC1=C2C3=C=C=C(N=N3)C3=C2[C](O)C32NN=C12,86.67859061275209,"{'max_spin': '0.3217062', 'spin_buried_vol': '43.152645', 'ionization_energy': '1.226961612701416', 'electron_affinity': '0.3750638961791992', 'bde': '85.477806', 'bde_diff': '7.4409866'}"
+CCON1[N]C1=NC(=N)CO,122.97555513041361,"{'max_spin': '0.60656', 'spin_buried_vol': '30.381226', 'ionization_energy': '1.21842622756958', 'electron_affinity': '0.1274000108242035', 'bde': '78.03595', 'bde_diff': '3.0950623'}"
+[O]NN(O)N1C#C1,113.24071729183197,"{'max_spin': '0.47000247', 'spin_buried_vol': '36.74084', 'ionization_energy': '0.2580612003803253', 'electron_affinity': '-0.3215005397796631', 'bde': '69.42176', 'bde_diff': '2.7713852'}"
+C=N[N]C1=NC1O,84.70080697536469,"{'max_spin': '0.4694256', 'spin_buried_vol': '29.22046', 'ionization_energy': '0.7723503112792969', 'electron_affinity': '0.27978482842445374', 'bde': '85.16674', 'bde_diff': '7.6195908'}"
+CC=CC#CN([O])O,162.33267176151276,"{'max_spin': '0.35590142', 'spin_buried_vol': '30.127743', 'ionization_energy': '1.0248420238494873', 'electron_affinity': '-0.11112206429243088', 'bde': '72.68645', 'bde_diff': '0.0'}"
+CC1=C(N(OOC=N)N(C#N)C#CON=O)N1NO[NH],58.7387415766716,"{'max_spin': '0.5043357', 'spin_buried_vol': '24.632435', 'ionization_energy': '0.35368219017982483', 'electron_affinity': '-0.5890411138534546', 'bde': '84.12195', 'bde_diff': '-5.00177'}"
+CC1(O)C=NN([O])C2=C1O2,150.28308373902524,"{'max_spin': '0.3867304', 'spin_buried_vol': '27.383102', 'ionization_energy': '1.1372357606887817', 'electron_affinity': '0.03912598639726639', 'bde': '76.545845', 'bde_diff': '24.791122'}"
+CC#CN([O])NO,153.79035108430043,"{'max_spin': '0.40594947', 'spin_buried_vol': '29.35782', 'ionization_energy': '1.1325199604034424', 'electron_affinity': '-0.061373911798000336', 'bde': '74.88864', 'bde_diff': '-2.4524002'}"
+C#C[N]NC#CN,157.14791423082352,"{'max_spin': '0.31886187', 'spin_buried_vol': '31.92805', 'ionization_energy': '0.8534631133079529', 'electron_affinity': '-0.4658123850822449', 'bde': '75.53442', 'bde_diff': '-5.8040543'}"
+C[C]1N=C2OC34C#COC(=NC(=O)C#CN3N12)ON4C,88.98918795585632,"{'max_spin': '0.55829203', 'spin_buried_vol': '41.90379', 'ionization_energy': '0.30827903747558594', 'electron_affinity': '-0.35443785786628723', 'bde': '93.42359', 'bde_diff': '2.528038'}"
+[O]NC12C=NC1=CC2,106.34711205107824,"{'max_spin': '0.36931196', 'spin_buried_vol': '38.41016', 'ionization_energy': '1.2102428674697876', 'electron_affinity': '-0.630017876625061', 'bde': '71.91645', 'bde_diff': '9.887436'}"
+NCCC#CN[O],106.13328462839127,"{'max_spin': '0.38962385', 'spin_buried_vol': '25.614477', 'ionization_energy': '1.624312400817871', 'electron_affinity': '-0.3521680533885956', 'bde': '71.27077', 'bde_diff': '0.49217987'}"
+[N]1NNC2N=C2N1,86.26956588029861,"{'max_spin': '0.4669014', 'spin_buried_vol': '34.614635', 'ionization_energy': '-0.16043907403945923', 'electron_affinity': '-1.017350435256958', 'bde': '76.00853', 'bde_diff': '0.5069275'}"
+[O]NC1=C2NN(O1)O2,162.12230030127935,"{'max_spin': '0.41132423', 'spin_buried_vol': '32.697193', 'ionization_energy': '0.7811020612716675', 'electron_affinity': '-0.3834143579006195', 'bde': '71.516754', 'bde_diff': '-10.034153'}"
+O[CH]C1=NC2=C3NOC4OC34C12,123.61512328897206,"{'max_spin': '0.25189975', 'spin_buried_vol': '45.88501', 'ionization_energy': '0.3826991021633148', 'electron_affinity': '-0.4574628174304962', 'bde': '77.128654', 'bde_diff': '-13.54261'}"
+NC#CC(=C=C[N]N)C(NO)=C(N)N(N)N,103.79559591838293,"{'max_spin': '0.33443308', 'spin_buried_vol': '47.159523', 'ionization_energy': '-0.27249112725257874', 'electron_affinity': '-0.6031429767608643', 'bde': '77.491', 'bde_diff': '-7.155815'}"
+NNOC(O)=C1OC1=C=C1OON1[O],134.96049630961247,"{'max_spin': '0.45973793', 'spin_buried_vol': '25.36182', 'ionization_energy': '0.940961480140686', 'electron_affinity': '-0.013170529156923294', 'bde': '70.238266', 'bde_diff': '-9.434563'}"
+N[N]N=C(N)O,99.82036004747663,"{'max_spin': '0.62599134', 'spin_buried_vol': '31.616608', 'ionization_energy': '-0.7161751985549927', 'electron_affinity': '-1.828206181526184', 'bde': '74.10726', 'bde_diff': '-5.0392303'}"
+NNOC12C#COC1(C(=C=O)O[N]O)C#CC1=C(N1)O2,160.30750504774707,"{'max_spin': '0.32309332', 'spin_buried_vol': '50.302574', 'ionization_energy': '0.8441104888916016', 'electron_affinity': '-0.05004575103521347', 'bde': '75.710144', 'bde_diff': '-7.7443085'}"
+C=CC(NO)=C(N)C#C[O],119.02860754728317,"{'max_spin': '0.44154516', 'spin_buried_vol': '41.105865', 'ionization_energy': '0.34847378730773926', 'electron_affinity': '-0.11897159367799759', 'bde': '67.22033', 'bde_diff': '-0.6599808'}"
+N=C1ON=CC1C1(OC#CO)C[N]1,118.99122692857469,"{'max_spin': '0.84531385', 'spin_buried_vol': '37.084934', 'ionization_energy': '1.0910614728927612', 'electron_affinity': '-0.3470100462436676', 'bde': '95.593994', 'bde_diff': '-26.6922'}"
+COC=C=C1COC23NC4=C(O)C5(O[C]4CO)C2=NC135,114.96966958045961,"{'max_spin': '0.24523532', 'spin_buried_vol': '51.17321', 'ionization_energy': '0.09745583683252335', 'electron_affinity': '-1.0555849075317383', 'bde': '83.05114', 'bde_diff': '-11.793953'}"
+C=CC=C=NN=NC(C#CN)=C1OC(=O)C1(O)C1=N[N]1,123.84953874349593,"{'max_spin': '0.39907727', 'spin_buried_vol': '30.344503', 'ionization_energy': '1.2665363550186157', 'electron_affinity': '0.1955251395702362', 'bde': '74.085724', 'bde_diff': '8.612434'}"
+NC1[C](CC=O)C12C#CN=NC1=C(O1)C1=C(C#C1)OO2,135.66561361721583,"{'max_spin': '0.75491095', 'spin_buried_vol': '50.01464', 'ionization_energy': '1.0982991456985474', 'electron_affinity': '-0.034752942621707916', 'bde': '105.978065', 'bde_diff': '-18.626297'}"
+[CH]=C=C=CC(C#N)=C1N=C(N)O1,126.19534917388643,"{'max_spin': '0.32456395', 'spin_buried_vol': '38.33934', 'ionization_energy': '1.2785474061965942', 'electron_affinity': '-0.2551417350769043', 'bde': '93.699776', 'bde_diff': '-3.5892487'}"
+CC(C)=C(C#N)[C](N)C(=C=N)C#CO,112.57232028245926,"{'max_spin': '0.34284315', 'spin_buried_vol': '54.714478', 'ionization_energy': '-0.30502554774284363', 'electron_affinity': '-0.9774746298789978', 'bde': '74.9059', 'bde_diff': '-10.14344'}"
+C=C[N]OC#CCC(C)(C#CO)N(O)N(CO)N(O)O,78.35647876773564,"{'max_spin': '0.39958477', 'spin_buried_vol': '24.196138', 'ionization_energy': '1.5494142770767212', 'electron_affinity': '-0.48957303166389465', 'bde': '80.52736', 'bde_diff': '-10.300453'}"
+[O]Nn1[nH]ncoc2c(O)c#cn21,143.79887798002787,"{'max_spin': '0.35267162', 'spin_buried_vol': '25.699368', 'ionization_energy': '0.621425449848175', 'electron_affinity': '-0.36208340525627136', 'bde': '73.781845', 'bde_diff': '-2.6240005'}"
+C#CN([O])NC#CN(NO)C(=O)CO,139.54426555974143,"{'max_spin': '0.4589874', 'spin_buried_vol': '29.381554', 'ionization_energy': '1.2337647676467896', 'electron_affinity': '0.06540954858064651', 'bde': '76.87207', 'bde_diff': '-1.2665787'}"
+COC(C)([C]=O)N1ON=C2N=C3C24N=C=C(O4)C31C#N,138.65396944965636,"{'max_spin': '0.53987503', 'spin_buried_vol': '42.222046', 'ionization_energy': '0.9368061423301697', 'electron_affinity': '-0.3980270326137543', 'bde': '87.90244', 'bde_diff': '8.0156555'}"
+C=C(C=O)OC1=C2[CH]C3=C(N=C31)O2,181.0362944304943,"{'max_spin': '0.18714322', 'spin_buried_vol': '40.393456', 'ionization_energy': '0.9061339497566223', 'electron_affinity': '-0.22378066182136536', 'bde': '67.02247', 'bde_diff': '0.0'}"
+CC#CN(C)N[O],140.7671455826078,"{'max_spin': '0.44393128', 'spin_buried_vol': '33.474636', 'ionization_energy': '0.5792823433876038', 'electron_affinity': '-0.48111265897750854', 'bde': '73.10774', 'bde_diff': '3.1072388'}"
+C=CN(C#N)N[O],103.41150879859924,"{'max_spin': '0.5002345', 'spin_buried_vol': '28.423233', 'ionization_energy': '1.7763797044754028', 'electron_affinity': '-0.07005690783262253', 'bde': '76.31569', 'bde_diff': '2.471756'}"
+C#CNC(=O)N(O)N([O])O,132.6049923471042,"{'max_spin': '0.45986202', 'spin_buried_vol': '40.937195', 'ionization_energy': '1.212651014328003', 'electron_affinity': '0.18991580605506897', 'bde': '74.574615', 'bde_diff': '0.0'}"
+O=NC1=N[N]N=C=C(C#CC2=NO2)O1,83.79212820529938,"{'max_spin': '0.5854246', 'spin_buried_vol': '38.06336', 'ionization_energy': '2.3527684211730957', 'electron_affinity': '0.7950352430343628', 'bde': '84.4729', 'bde_diff': '30.0'}"
+CC(C#N)=C(O)N[O],107.1419637799263,"{'max_spin': '0.34580788', 'spin_buried_vol': '24.432358', 'ionization_energy': '1.5806756019592285', 'electron_affinity': '-0.31278201937675476', 'bde': '69.72283', 'bde_diff': '1.5215912'}"
+N=CN(N)[O],158.4749915599823,"{'max_spin': '0.3933119', 'spin_buried_vol': '28.705315', 'ionization_energy': '1.0159916877746582', 'electron_affinity': '-0.38860413432121277', 'bde': '73.85313', 'bde_diff': '7.1892776'}"
+CC#CNN[O],142.27305561304092,"{'max_spin': '0.5003182', 'spin_buried_vol': '27.546797', 'ionization_energy': '0.7026755809783936', 'electron_affinity': '-0.47907307744026184', 'bde': '72.29381', 'bde_diff': '-1.2980728'}"
+CN(N)C(=O)C#C[N]NO,155.36074321397712,"{'max_spin': '0.3060229', 'spin_buried_vol': '27.503235', 'ionization_energy': '0.971656322479248', 'electron_affinity': '-0.08115778118371964', 'bde': '74.05011', 'bde_diff': '-1.7563019'}"
+COC#CN(C)N(O)N[O],153.56590312719345,"{'max_spin': '0.4950705', 'spin_buried_vol': '28.319427', 'ionization_energy': '0.8348401188850403', 'electron_affinity': '-0.3697393238544464', 'bde': '70.52015', 'bde_diff': '2.4026413'}"
+[N]=C=CC(ON=O)=C(OC#CNN)C(=C=N)NN(N)O,129.89758372306824,"{'max_spin': '0.33354643', 'spin_buried_vol': '45.05455', 'ionization_energy': '0.39752331376075745', 'electron_affinity': '-0.15638196468353271', 'bde': '64.71175', 'bde_diff': '-5.2198143'}"
+O[N]C1=C(ONNO)C(O)=N1,168.1528490441186,"{'max_spin': '0.31292576', 'spin_buried_vol': '47.011307', 'ionization_energy': '1.2066469192504883', 'electron_affinity': '0.04237096756696701', 'bde': '63.95734', 'bde_diff': '5.1453285'}"
+N#CC1=C2C(=O)C1(ON)ON(N([O])O)N2OC(N)=O,91.62804019451141,"{'max_spin': '0.3118387', 'spin_buried_vol': '32.219975', 'ionization_energy': '1.5050240755081177', 'electron_affinity': '0.6409288048744202', 'bde': '76.63682', 'bde_diff': '0.0'}"
+[O]N(COO)C1=C=N1,153.2441986288343,"{'max_spin': '0.33843684', 'spin_buried_vol': '31.98767', 'ionization_energy': '0.6229981184005737', 'electron_affinity': '-0.44086459279060364', 'bde': '70.26207', 'bde_diff': '14.735275'}"
+O=C=C[N]N=C1N=NC2C=C1O2,154.38839765105928,"{'max_spin': '0.29447633', 'spin_buried_vol': '38.066956', 'ionization_energy': '0.8063125610351562', 'electron_affinity': '-0.19703146815299988', 'bde': '78.483475', 'bde_diff': '13.102028'}"
+CNOOC1N([O])NN1C#CO,153.24234308515275,"{'max_spin': '0.43271804', 'spin_buried_vol': '31.7263', 'ionization_energy': '1.1472485065460205', 'electron_affinity': '-0.10893041640520096', 'bde': '75.28931', 'bde_diff': '-10.555832'}"
+CC#CNN(O)C#CC(=C1N=[C]C1=NN(C)N)N(O)O,95.32159027882985,"{'max_spin': '0.52192736', 'spin_buried_vol': '42.121044', 'ionization_energy': '0.42343786358833313', 'electron_affinity': '0.07561811804771423', 'bde': '105.27331', 'bde_diff': '-36.294212'}"
+ONN1C=[C]C#CN1,93.82785095487321,"{'max_spin': '0.57687294', 'spin_buried_vol': '33.592022', 'ionization_energy': '0.5147417783737183', 'electron_affinity': '-0.08309458941221237', 'bde': '110.0991', 'bde_diff': '-42.302147'}"
+[N]=C=C(C#N)OC1=C2OC3=C(C#CCCO)C14C(=C24)O3,136.27526814596993,"{'max_spin': '0.26310062', 'spin_buried_vol': '45.886757', 'ionization_energy': '1.0271652936935425', 'electron_affinity': '0.25022029876708984', 'bde': '62.37981', 'bde_diff': '23.10793'}"
+CCC#CC(=C=N)N([O])O,126.27319803408213,"{'max_spin': '0.42754796', 'spin_buried_vol': '32.40842', 'ionization_energy': '0.525593638420105', 'electron_affinity': '-0.33189284801483154', 'bde': '68.24037', 'bde_diff': '-7.795841'}"
+[O]NC1C=CC1O,87.10118499823977,"{'max_spin': '0.44050902', 'spin_buried_vol': '25.623299', 'ionization_energy': '1.2373021841049194', 'electron_affinity': '-0.9566847085952759', 'bde': '71.7759', 'bde_diff': '8.277077'}"
+CN([O])N(N)O,97.2001167365483,"{'max_spin': '0.48406768', 'spin_buried_vol': '32.85155', 'ionization_energy': '0.3645711839199066', 'electron_affinity': '-0.4901818037033081', 'bde': '70.61877', 'bde_diff': '0.8808899'}"
+CC(N)N(N=C=C([N]N=N)N=NN)OO,100.05161415679115,"{'max_spin': '0.32443985', 'spin_buried_vol': '37.497963', 'ionization_energy': '0.6194882392883301', 'electron_affinity': '0.2814273238182068', 'bde': '98.46451', 'bde_diff': '-22.661331'}"
+CC1=C[C](OO)N(O)C#C1,91.38854146003725,"{'max_spin': '0.26567495', 'spin_buried_vol': '42.29843', 'ionization_energy': '-0.262607604265213', 'electron_affinity': '-1.1358294486999512', 'bde': '80.03364', 'bde_diff': '-9.976692'}"
+NNC1C2=CC21ON([O])O,113.63809920208794,"{'max_spin': '0.33088785', 'spin_buried_vol': '37.85395', 'ionization_energy': '0.14227159321308136', 'electron_affinity': '-0.45493361353874207', 'bde': '74.82644', 'bde_diff': '0.0'}"
+C=C1C#CN2[N]OC#CN3NONN2C(=C=N1)N3O,162.90741000005175,"{'max_spin': '0.25997794', 'spin_buried_vol': '43.1051', 'ionization_energy': '0.6053224802017212', 'electron_affinity': '-0.36216631531715393', 'bde': '73.3078', 'bde_diff': '1.5847778'}"
+C#CC1=NN(C#N)N=C[N]ON=C1O,114.7031730988196,"{'max_spin': '0.29054672', 'spin_buried_vol': '31.09096', 'ionization_energy': '1.9508202075958252', 'electron_affinity': '0.10069753974676132', 'bde': '66.96817', 'bde_diff': '26.821472'}"
+NNN([O])C1=CC#C1,104.04978638887405,"{'max_spin': '0.27808982', 'spin_buried_vol': '36.806084', 'ionization_energy': '0.26643624901771545', 'electron_affinity': '-0.6742802262306213', 'bde': '72.22612', 'bde_diff': '2.630745'}"
+N=C1C(=O)[N]NN(NN)N1NN,119.38643014431,"{'max_spin': '0.3735121', 'spin_buried_vol': '38.062035', 'ionization_energy': '0.6748045086860657', 'electron_affinity': '-0.011223427951335907', 'bde': '92.13085', 'bde_diff': '-17.444008'}"
+NN[N]N(O)C#CO,86.57006168365479,"{'max_spin': '0.5222583', 'spin_buried_vol': '37.682976', 'ionization_energy': '-0.19017863273620605', 'electron_affinity': '-0.9810538291931152', 'bde': '72.48272', 'bde_diff': '-6.766037'}"
+CN=NN(N([O])C#N)N1NC(OC)O1,69.325892831598,"{'max_spin': '0.58962965', 'spin_buried_vol': '39.304306', 'ionization_energy': '1.2429476976394653', 'electron_affinity': '0.34463801980018616', 'bde': '84.934135', 'bde_diff': '-4.58152'}"
+NC1O[N]C12C=NO2,72.3670210838318,"{'max_spin': '0.72779584', 'spin_buried_vol': '34.953598', 'ionization_energy': '1.5945547819137573', 'electron_affinity': '-1.051923155784607', 'bde': '76.98581', 'bde_diff': '14.300987'}"
+NC1=C(OO)[N]C1(O)C#CONO,147.71435551983967,"{'max_spin': '0.37337548', 'spin_buried_vol': '42.898193', 'ionization_energy': '0.5512630343437195', 'electron_affinity': '-0.4021667540073395', 'bde': '74.624756', 'bde_diff': '-0.21058655'}"
+[O]N(C#CC1=NO1)NN=O,95.59150197676252,"{'max_spin': '0.46091324', 'spin_buried_vol': '31.161938', 'ionization_energy': '2.010749340057373', 'electron_affinity': '0.3861747682094574', 'bde': '78.828285', 'bde_diff': '4.0845947'}"
+NN=Nn1[nH]c2c1O[N]C2,122.3162434101105,"{'max_spin': '0.3710779', 'spin_buried_vol': '30.07445', 'ionization_energy': '0.6560099124908447', 'electron_affinity': '-0.7788816094398499', 'bde': '80.45448', 'bde_diff': '2.2151718'}"
+[NH]n1on1C(ON)=c1n2c(=C=C=C3N=NC=C3N)n1-2,143.64752443347658,"{'max_spin': '0.47327265', 'spin_buried_vol': '47.8758', 'ionization_energy': '0.8213232159614563', 'electron_affinity': '-0.2434067726135254', 'bde': '87.24334', 'bde_diff': '-5.5866547'}"
+C1=NC=NN[N]1,158.2783272266388,"{'max_spin': '0.48615587', 'spin_buried_vol': '32.58612', 'ionization_energy': '0.8816227316856384', 'electron_affinity': '-0.36215099692344666', 'bde': '72.017586', 'bde_diff': '-1.3034592'}"
+C=COC(=NN)N[O],130.23879590204783,"{'max_spin': '0.36793962', 'spin_buried_vol': '23.982004', 'ionization_energy': '1.052688479423523', 'electron_affinity': '-0.575271487236023', 'bde': '71.742775', 'bde_diff': '-5.357826'}"
+NN([O])NC(=C=O)C#CO,102.40448750768388,"{'max_spin': '0.4377747', 'spin_buried_vol': '39.36082', 'ionization_energy': '0.3006443679332733', 'electron_affinity': '-0.6753913760185242', 'bde': '74.48307', 'bde_diff': '-6.4637985'}"
+C=CN([O])O,161.04624195609773,"{'max_spin': '0.35799253', 'spin_buried_vol': '32.632854', 'ionization_energy': '0.9845761060714722', 'electron_affinity': '-0.4177452027797699', 'bde': '69.11529', 'bde_diff': '0.0'}"
+CC#CN([O])N(C)O,163.74032308374132,"{'max_spin': '0.360542', 'spin_buried_vol': '32.72204', 'ionization_energy': '1.0922430753707886', 'electron_affinity': '-0.0391446128487587', 'bde': '75.55253', 'bde_diff': '-3.3097992'}"
+CN(O)C#CO[N]O,102.77850091457368,"{'max_spin': '0.7693594', 'spin_buried_vol': '26.568317', 'ionization_energy': '0.9282435178756714', 'electron_affinity': '-0.623960018157959', 'bde': '79.41916', 'bde_diff': '-8.345772'}"
+[CH]=CC1(O)C2=C(C3=C=C4ON4N=C(O2)C32C#CO2)N1O,125.93512469530106,"{'max_spin': '0.48541248', 'spin_buried_vol': '28.943352', 'ionization_energy': '0.820010781288147', 'electron_affinity': '-0.2617715895175934', 'bde': '109.446815', 'bde_diff': '-40.854393'}"
+N#CC12C(N)=C(ON)C1=C2N([O])O,139.34479421377182,"{'max_spin': '0.36762598', 'spin_buried_vol': '32.726093', 'ionization_energy': '0.7802528738975525', 'electron_affinity': '-0.004695557057857513', 'bde': '71.941956', 'bde_diff': '0.0'}"
+CC#C[N]N=CC,122.32338722263066,"{'max_spin': '0.38350537', 'spin_buried_vol': '33.999233', 'ionization_energy': '0.5418193340301514', 'electron_affinity': '-0.274528443813324', 'bde': '79.19499', 'bde_diff': '8.8834915'}"
+C#CN=NN([O])O,120.53679529258184,"{'max_spin': '0.4176489', 'spin_buried_vol': '31.24985', 'ionization_energy': '1.392990231513977', 'electron_affinity': '0.2217523455619812', 'bde': '71.94722', 'bde_diff': '0.0'}"
+C#C[C](C)C(=C=O)C1=C=C=c2c#c[nH]ooo[nH]c2=N1,101.5510955963816,"{'max_spin': '0.4561905', 'spin_buried_vol': '50.39334', 'ionization_energy': '0.41842663288116455', 'electron_affinity': '-0.5017710328102112', 'bde': '82.28072', 'bde_diff': '-6.075096'}"
+NNOON(N[O])C(=O)N=C1N2N1C21OCC2OC21,94.06416238205773,"{'max_spin': '0.46081054', 'spin_buried_vol': '31.388062', 'ionization_energy': '1.4226213693618774', 'electron_affinity': '0.439266175031662', 'bde': '72.66618', 'bde_diff': '3.2059631'}"
+N#CC=C([O])C#CC12C#COC1=C=C=NC(=N)OC2=O,86.95299899578094,"{'max_spin': '0.64454895', 'spin_buried_vol': '44.180447', 'ionization_energy': '2.374459981918335', 'electron_affinity': '1.1119444370269775', 'bde': '85.49174', 'bde_diff': '16.423729'}"
+N#CC1=C(C#CN(O)N[O])N=N1,99.09813306161335,"{'max_spin': '0.37490055', 'spin_buried_vol': '27.13955', 'ionization_energy': '1.5615347623825073', 'electron_affinity': '0.5316343903541565', 'bde': '72.43624', 'bde_diff': '4.812523'}"
+[O]C1=CCO1,64.5490325689316,"{'max_spin': '0.7821763', 'spin_buried_vol': '31.980116', 'ionization_energy': '2.172321081161499', 'electron_affinity': '0.35465723276138306', 'bde': '77.552605', 'bde_diff': '13.468079'}"
+CC1C(=C[O])NN1O,125.29635917288917,"{'max_spin': '0.40802917', 'spin_buried_vol': '42.50527', 'ionization_energy': '0.4131304621696472', 'electron_affinity': '-0.23648256063461304', 'bde': '67.522026', 'bde_diff': '1.1854782'}"
+N=NN1C2CC13C#CN2[N]C3,141.37009428228652,"{'max_spin': '0.30456734', 'spin_buried_vol': '42.78726', 'ionization_energy': '0.6027803421020508', 'electron_affinity': '-0.5878347754478455', 'bde': '80.07736', 'bde_diff': '-7.2872925'}"
+CC(=N)C#CN([O])O,129.06169668265753,"{'max_spin': '0.35336146', 'spin_buried_vol': '26.242613', 'ionization_energy': '1.4275983572006226', 'electron_affinity': '0.12545320391654968', 'bde': '72.641716', 'bde_diff': '0.0'}"
+NN([O])C#CNO,149.84662009988511,"{'max_spin': '0.3805684', 'spin_buried_vol': '31.2516', 'ionization_energy': '0.7193436622619629', 'electron_affinity': '-0.28180843591690063', 'bde': '75.17776', 'bde_diff': '-4.098625'}"
+[N]1c2noc3c2N=NN1N=N3,116.93482726812363,"{'max_spin': '0.33445218', 'spin_buried_vol': '33.657436', 'ionization_energy': '2.228783369064331', 'electron_affinity': '0.7228819131851196', 'bde': '74.8777', 'bde_diff': '30.0'}"
+C=C1NN2C(=C=CO)C#CC3(OO[C]13)N2NO,112.80511953149522,"{'max_spin': '0.6147605', 'spin_buried_vol': '49.980747', 'ionization_energy': '0.5468441843986511', 'electron_affinity': '-0.6069284677505493', 'bde': '89.10534', 'bde_diff': '-14.163834'}"
+CC(=O)C1=C=C=C1N[O],142.09455514805657,"{'max_spin': '0.44214824', 'spin_buried_vol': '32.94118', 'ionization_energy': '0.6476894021034241', 'electron_affinity': '-0.29407793283462524', 'bde': '68.76605', 'bde_diff': '-22.624626'}"
+CON1OC(C)=NOOC1=C(N)C([O])=O,60.685566842556,"{'max_spin': '0.4972103', 'spin_buried_vol': '35.54608', 'ionization_energy': '1.643358826637268', 'electron_affinity': '1.0124189853668213', 'bde': '96.7223', 'bde_diff': '-16.237175'}"
+N[N]ON=C(N)N,98.53266549110413,"{'max_spin': '0.6471995', 'spin_buried_vol': '30.892641', 'ionization_energy': '-0.06910742074251175', 'electron_affinity': '-1.6184006929397583', 'bde': '74.15108', 'bde_diff': '6.769417'}"
+CN([O])C1=NC#C1,143.01312903847014,"{'max_spin': '0.27499112', 'spin_buried_vol': '28.324944', 'ionization_energy': '0.6382074952125549', 'electron_affinity': '-0.5845810770988464', 'bde': '72.31762', 'bde_diff': '21.34468'}"
+N#CN(NN)N[O],134.85348093509674,"{'max_spin': '0.5095441', 'spin_buried_vol': '35.330685', 'ionization_energy': '1.4504886865615845', 'electron_affinity': '-0.0789669081568718', 'bde': '73.438225', 'bde_diff': '4.0235214'}"
+[O]N=C1CO1,71.62712633609772,"{'max_spin': '0.4648139', 'spin_buried_vol': '19.86782', 'ionization_energy': '1.453588843345642', 'electron_affinity': '0.32361388206481934', 'bde': '91.489876', 'bde_diff': '11.048065'}"
+C=CNN([O])C=C,150.10483117614473,"{'max_spin': '0.3852503', 'spin_buried_vol': '34.66577', 'ionization_energy': '0.7246642708778381', 'electron_affinity': '-0.5261186361312866', 'bde': '70.92756', 'bde_diff': '5.671486'}"
+CNN(N=C1[C]=C(O)OC12C(C=O)=NC2(C)C=N)NO,69.91075868265969,"{'max_spin': '0.82160527', 'spin_buried_vol': '50.181496', 'ionization_energy': '1.2157777547836304', 'electron_affinity': '0.3346019685268402', 'bde': '120.83311', 'bde_diff': '-49.456802'}"
+COC(C1=NC(N2N=C2[N]N=NN)=C1)=C1C#CN1C#N,128.74547255039215,"{'max_spin': '0.16808337', 'spin_buried_vol': '30.052282', 'ionization_energy': '0.8715463876724243', 'electron_affinity': '0.043095700442790985', 'bde': '81.440704', 'bde_diff': '2.7826767'}"
+CCN([O])C1(N(N=O)N(C)N)OOC1=C1C#CN1C#N,179.25861003569193,"{'max_spin': '0.3352799', 'spin_buried_vol': '57.24608', 'ionization_energy': '0.7473574280738831', 'electron_affinity': '-0.2645568251609802', 'bde': '71.65159', 'bde_diff': '9.393562'}"
+C1#CNO[N]NN=N1,143.24711783443178,"{'max_spin': '0.3339934', 'spin_buried_vol': '31.515816', 'ionization_energy': '0.8674415946006775', 'electron_affinity': '-0.5846442580223083', 'bde': '73.77878', 'bde_diff': '3.251419'}"
+[N]=C(C#N)OC#Cc1c(CN)[nH]n2n3c(c1OCN)n23,110.90150735207966,"{'max_spin': '0.33627066', 'spin_buried_vol': '45.915737', 'ionization_energy': '0.44679349660873413', 'electron_affinity': '-0.14830166101455688', 'bde': '101.28769', 'bde_diff': '-20.843674'}"
+N#CCC=N[O],93.44661064658848,"{'max_spin': '0.48180413', 'spin_buried_vol': '21.310741', 'ionization_energy': '1.6445410251617432', 'electron_affinity': '0.14602872729301453', 'bde': '82.548416', 'bde_diff': '-2.6181488'}"
+CN(C)[N]NO,79.45492088794708,"{'max_spin': '0.7022304', 'spin_buried_vol': '39.56644', 'ionization_energy': '-0.6462231874465942', 'electron_affinity': '-1.5252630710601807', 'bde': '69.99963', 'bde_diff': '-0.9308014'}"
+CN=NC1=C(N(C(C)=NO)N(O)N[O])C#C1,134.72937986680438,"{'max_spin': '0.393285', 'spin_buried_vol': '37.476486', 'ionization_energy': '0.5332531332969666', 'electron_affinity': '-0.3580537438392639', 'bde': '70.51613', 'bde_diff': '2.5185623'}"
+C[C]1C#CC2=NC(ON)=C2O1,105.75016576903208,"{'max_spin': '0.3035553', 'spin_buried_vol': '36.141144', 'ionization_energy': '0.39725297689437866', 'electron_affinity': '-0.6850538849830627', 'bde': '80.13952', 'bde_diff': '5.0275345'}"
+C#CN(N)N([O])O,138.75456881523132,"{'max_spin': '0.47657168', 'spin_buried_vol': '37.583153', 'ionization_energy': '0.6860839128494263', 'electron_affinity': '0.003349103033542633', 'bde': '75.63276', 'bde_diff': '0.0'}"
+NC#CN[N]O,95.16312050819397,"{'max_spin': '0.6316222', 'spin_buried_vol': '26.74423', 'ionization_energy': '0.15202361345291138', 'electron_affinity': '-1.2730571031570435', 'bde': '75.11728', 'bde_diff': '-7.3823853'}"
+[O]N(O)C#COO,140.91774190536566,"{'max_spin': '0.4366323', 'spin_buried_vol': '29.784101', 'ionization_energy': '1.2319647073745728', 'electron_affinity': '0.09369290620088577', 'bde': '72.028435', 'bde_diff': '0.0'}"
+CC=CCNN[O],104.04641246795654,"{'max_spin': '0.51107264', 'spin_buried_vol': '29.600044', 'ionization_energy': '0.34655043482780457', 'electron_affinity': '-0.8135271668434143', 'bde': '69.61698', 'bde_diff': '3.3542862'}"
+C#CC(=C=C(N)[N]C(C)C)N(O)O,148.3443201950618,"{'max_spin': '0.5168896', 'spin_buried_vol': '54.262035', 'ionization_energy': '1.1306835412979126', 'electron_affinity': '-0.05633427947759628', 'bde': '91.40582', 'bde_diff': '-24.160461'}"
+CC(=C[O])NN,100.26037442684174,"{'max_spin': '0.3362077', 'spin_buried_vol': '42.07076', 'ionization_energy': '0.03431880846619606', 'electron_affinity': '-0.7736231088638306', 'bde': '67.49451', 'bde_diff': '7.757065'}"
+N=NC#CC(OO)=C(ON1OOO1)N([O])N=NN=O,104.41891982725687,"{'max_spin': '0.38494527', 'spin_buried_vol': '40.4693', 'ionization_energy': '1.3783994913101196', 'electron_affinity': '0.4185619056224823', 'bde': '76.47376', 'bde_diff': '-7.5050964'}"
+CON(C)N[O],159.52700295618604,"{'max_spin': '0.50264555', 'spin_buried_vol': '35.30611', 'ionization_energy': '0.8755042552947998', 'electron_affinity': '-0.3893704116344452', 'bde': '70.27076', 'bde_diff': '2.5130997'}"
+C=C=C(NC)N[O],125.09504876817975,"{'max_spin': '0.4375906', 'spin_buried_vol': '32.840965', 'ionization_energy': '0.9685481190681458', 'electron_affinity': '-0.716204822063446', 'bde': '69.375755', 'bde_diff': '10.000801'}"
+[O]C(=C=NN(O)ON(O)O)C12N=C1C(=C1OO1)O2,113.97207510471344,"{'max_spin': '0.30088925', 'spin_buried_vol': '45.47767', 'ionization_energy': '1.4713417291641235', 'electron_affinity': '0.5083122849464417', 'bde': '76.43656', 'bde_diff': '-4.178711'}"
+NC1=CC#C[N]N1,107.18424978426523,"{'max_spin': '0.37269104', 'spin_buried_vol': '31.392626', 'ionization_energy': '0.2173987329006195', 'electron_affinity': '-0.8472455739974976', 'bde': '66.04761', 'bde_diff': '2.6134949'}"
+[CH]=C=C(NO)OC,80.41148412227632,"{'max_spin': '0.5094407', 'spin_buried_vol': '44.27693', 'ionization_energy': '-0.44245195388793945', 'electron_affinity': '-0.8119680881500244', 'bde': '80.23824', 'bde_diff': '-11.73172'}"
+CN=NC(=C=[N])C(=C=C=C(N)NN)OO,153.59580127043384,"{'max_spin': '0.3502988', 'spin_buried_vol': '47.53848', 'ionization_energy': '0.7950894832611084', 'electron_affinity': '-0.10808398574590683', 'bde': '62.385742', 'bde_diff': '12.939728'}"
+OC=C(O)C1=NC12[N]O2,90.76122677326204,"{'max_spin': '0.6038708', 'spin_buried_vol': '25.149961', 'ionization_energy': '1.948639988899231', 'electron_affinity': '-0.19317972660064697', 'bde': '77.785385', 'bde_diff': '-9.554382'}"
+N[N]N=C=C1N=CC1=O,125.5729832649231,"{'max_spin': '0.5293462', 'spin_buried_vol': '27.040295', 'ionization_energy': '0.7245711088180542', 'electron_affinity': '-0.09029995650053024', 'bde': '76.113625', 'bde_diff': '6.2254105'}"
+CC1=N[N]N(N)C2(C3=NN3)C3=C(N=O)C12O3,164.29970162255424,"{'max_spin': '0.2081219', 'spin_buried_vol': '50.650444', 'ionization_energy': '0.6078499555587769', 'electron_affinity': '-0.16256678104400635', 'bde': '75.57873', 'bde_diff': '-2.687004'}"
+C1=C2C(=N1)[N]C1=NC21,87.72231781482697,"{'max_spin': '0.33922762', 'spin_buried_vol': '29.683699', 'ionization_energy': '1.638379454612732', 'electron_affinity': '0.520648181438446', 'bde': '85.494385', 'bde_diff': '-3.5239182'}"
+C=C(C=C1NN=C1N(N)[O])C(=O)CO,149.9061350567,"{'max_spin': '0.3574926', 'spin_buried_vol': '31.164974', 'ionization_energy': '0.6936160326004028', 'electron_affinity': '-0.5082526206970215', 'bde': '71.02539', 'bde_diff': '0.9228287'}"
+NN[N]N(C#CO)NO,87.7183700799942,"{'max_spin': '0.55858105', 'spin_buried_vol': '40.647423', 'ionization_energy': '-0.21164309978485107', 'electron_affinity': '-1.046242117881775', 'bde': '73.9456', 'bde_diff': '-9.385735'}"
+CC#C[N]NO,130.93173080682755,"{'max_spin': '0.3931993', 'spin_buried_vol': '32.28945', 'ionization_energy': '0.5541542768478394', 'electron_affinity': '-0.6178139448165894', 'bde': '70.995735', 'bde_diff': '1.2980728'}"
+N=CC(=N)C1=NC1=C=C=C1C2=C=C3N=NN1C#C[CH]N32,124.88471376895906,"{'max_spin': '0.80159837', 'spin_buried_vol': '35.70912', 'ionization_energy': '0.6988467574119568', 'electron_affinity': '-0.4639185667037964', 'bde': '79.896095', 'bde_diff': '0.0'}"
+C#CC1=NC2=C(O)N([O])OC23C#CC1=C3,158.90703334127153,"{'max_spin': '0.52515686', 'spin_buried_vol': '41.734875', 'ionization_energy': '1.1446533203125', 'electron_affinity': '-0.27521610260009766', 'bde': '73.23458', 'bde_diff': '-7.3289795'}"
+[N]=C1N(O)OC12C1=C(C#C1)C2(C#N)C=C1C#C1,110.60158628225327,"{'max_spin': '0.43946913', 'spin_buried_vol': '32.575043', 'ionization_energy': '0.7333967089653015', 'electron_affinity': '-0.057132869958877563', 'bde': '96.18216', 'bde_diff': '-25.29467'}"
+[CH2]N=C1ON2OON3OC2(C(=O)C1=C=O)C(=C=O)C3=O,96.12241044214795,"{'max_spin': '0.49979904', 'spin_buried_vol': '28.9947', 'ionization_energy': '0.49040842056274414', 'electron_affinity': '-0.3676857352256775', 'bde': '81.82791', 'bde_diff': '0.0'}"
+C=C=C1C(N)OC#CC1(OO)C(N=N[NH])=C1C2=C1N=N2,80.63625518764768,"{'max_spin': '0.34159383', 'spin_buried_vol': '27.049456', 'ionization_energy': '1.1237794160842896', 'electron_affinity': '0.6435217261314392', 'bde': '90.3344', 'bde_diff': '-12.905022'}"
+O=C=C1OC(=O)OC=C=C=C2C(=O)C1=C2[N]O,113.32729607820511,"{'max_spin': '0.23699412', 'spin_buried_vol': '50.177002', 'ionization_energy': '1.4577999114990234', 'electron_affinity': '0.6282734870910645', 'bde': '74.47117', 'bde_diff': '-4.5413284'}"
+C=C(C#CN([O])O)NC,140.41193249395914,"{'max_spin': '0.34839925', 'spin_buried_vol': '26.20231', 'ionization_energy': '1.2547905445098877', 'electron_affinity': '0.031807444989681244', 'bde': '72.641716', 'bde_diff': '0.0'}"
+[CH2]N(OC)C(N)=CON(O)NC#CC#N,50.20654034614563,"{'max_spin': '0.69694936', 'spin_buried_vol': '35.05401', 'ionization_energy': '-0.5736730098724365', 'electron_affinity': '-1.227648138999939', 'bde': '94.445656', 'bde_diff': '-19.50103'}"
+O=C1[N]OC=CO1,85.33076924085617,"{'max_spin': '0.4955062', 'spin_buried_vol': '35.10608', 'ionization_energy': '2.024327039718628', 'electron_affinity': '0.6779633164405823', 'bde': '88.40753', 'bde_diff': '23.560402'}"
+N=NC1(O)[C](N)C23C#CC4=C2C(=C13)N=NC1=C(C#C1)O4,89.49812070812499,"{'max_spin': '0.35662094', 'spin_buried_vol': '52.40718', 'ionization_energy': '-0.1155247911810875', 'electron_affinity': '-0.5707281231880188', 'bde': '93.336845', 'bde_diff': '-28.229362'}"
+C=C=c1c#cn(C(=NN(C=O)ON)OO)n[c]oc1=C,57.40772639853613,"{'max_spin': '0.7749459', 'spin_buried_vol': '36.99597', 'ionization_energy': '1.3095661401748657', 'electron_affinity': '0.3478488624095917', 'bde': '107.70617', 'bde_diff': '-20.48944'}"
+CN(O)C=CN(N)[O],90.4203707575798,"{'max_spin': '0.4050435', 'spin_buried_vol': '35.672546', 'ionization_energy': '-0.1466158926486969', 'electron_affinity': '-0.8984468579292297', 'bde': '70.7351', 'bde_diff': '-5.2578125'}"
+NNN1C2=C([O])C(=C2)C2=C1N2,108.98318076133728,"{'max_spin': '0.28426823', 'spin_buried_vol': '50.2463', 'ionization_energy': '0.08361784368753433', 'electron_affinity': '-0.43547728657722473', 'bde': '57.609905', 'bde_diff': '-0.6097679'}"
+C#CN=NC#CC1=C(C#N)C(=CC(=N)N)[C]=CC(O)=N1,113.83372876473835,"{'max_spin': '0.5024385', 'spin_buried_vol': '45.431873', 'ionization_energy': '1.6978727579116821', 'electron_affinity': '0.14377805590629578', 'bde': '110.62349', 'bde_diff': '-17.325874'}"
+CC(=O)N([O])N=N,106.92819464206696,"{'max_spin': '0.56875247', 'spin_buried_vol': '35.365818', 'ionization_energy': '1.6402689218521118', 'electron_affinity': '0.49702098965644836', 'bde': '75.44606', 'bde_diff': '1.8415375'}"
+CN1[CH]C1=CC1=C(ON2COOO2)C#CC(=O)C1=O,100.02042553254536,"{'max_spin': '0.31268403', 'spin_buried_vol': '34.220104', 'ionization_energy': '0.4433888792991638', 'electron_affinity': '-0.07213494926691055', 'bde': '99.49287', 'bde_diff': '-4.42865'}"
+CC1=NN([O])ON(O)C#CN1ONO,144.64038099561418,"{'max_spin': '0.40857238', 'spin_buried_vol': '38.675404', 'ionization_energy': '1.1136637926101685', 'electron_affinity': '0.13516321778297424', 'bde': '76.39116', 'bde_diff': '-3.064087'}"
+NC(=CO)N(O)N[O],110.44298084293092,"{'max_spin': '0.4356036', 'spin_buried_vol': '35.827175', 'ionization_energy': '0.42484793066978455', 'electron_affinity': '-0.47470417618751526', 'bde': '72.32477', 'bde_diff': '-9.528366'}"
+O=C=C1C2=C3N=NC13[N]C(=NOO)O2,85.87150317430496,"{'max_spin': '0.44015798', 'spin_buried_vol': '32.879402', 'ionization_energy': '1.9339748620986938', 'electron_affinity': '0.696530282497406', 'bde': '94.56389', 'bde_diff': '-9.55761'}"
+CN([O])C#Cn1oc(=NN=C(N)C2=CO2)c2c1N2C#N,157.01611354521341,"{'max_spin': '0.27350155', 'spin_buried_vol': '28.188673', 'ionization_energy': '0.6914564371109009', 'electron_affinity': '-0.35523372888565063', 'bde': '70.92641', 'bde_diff': '7.297577'}"
+N#CC1=C([O])N=N1,79.54812547138758,"{'max_spin': '0.62992716', 'spin_buried_vol': '29.290821', 'ionization_energy': '3.5022008419036865', 'electron_affinity': '1.7618632316589355', 'bde': '62.95348', 'bde_diff': '30.0'}"
+CC=CNN[O],105.98669934272766,"{'max_spin': '0.46592748', 'spin_buried_vol': '29.283073', 'ionization_energy': '0.3402846157550812', 'electron_affinity': '-0.7868421673774719', 'bde': '71.25253', 'bde_diff': '1.4382019'}"
+CC(N=N)=C1[C]=NC1,111.09725666046143,"{'max_spin': '0.81010544', 'spin_buried_vol': '34.87939', 'ionization_energy': '0.8847030401229858', 'electron_affinity': '-0.15471291542053223', 'bde': '103.1714', 'bde_diff': '-35.134712'}"
+CC(N)(O)C12ON3C4=[C]C(=C41)C1=C(O)OC32N=NC#C1,86.57615494728088,"{'max_spin': '0.5239104', 'spin_buried_vol': '37.771675', 'ionization_energy': '1.000733733177185', 'electron_affinity': '0.5728331208229065', 'bde': '110.44244', 'bde_diff': '-49.00054'}"
+NONN([O])N1C#CC1,90.90715456008911,"{'max_spin': '0.32951713', 'spin_buried_vol': '32.38301', 'ionization_energy': '-0.15182450413703918', 'electron_affinity': '-0.6932960748672485', 'bde': '72.08677', 'bde_diff': '7.142082'}"
+N=C=C=C1C2=C3C4(C#C2)C1(N=N)C34N([O])N=NN=N,131.61166268587112,"{'max_spin': '0.36018977', 'spin_buried_vol': '49.62115', 'ionization_energy': '1.6882203817367554', 'electron_affinity': '0.32529309391975403', 'bde': '76.5077', 'bde_diff': '-10.655556'}"
+C#CON([O])C#N,85.73424698625294,"{'max_spin': '0.48084784', 'spin_buried_vol': '29.29155', 'ionization_energy': '2.241126775741577', 'electron_affinity': '0.5875259041786194', 'bde': '79.863', 'bde_diff': '46.301025'}"
+C=CN(C)N(C)N[O],102.9654356241226,"{'max_spin': '0.4735226', 'spin_buried_vol': '28.720993', 'ionization_energy': '0.42688584327697754', 'electron_affinity': '-0.6268203258514404', 'bde': '71.299904', 'bde_diff': '2.4573288'}"
+[N]=CN1N2C#CC34C(=O)C5=C3N3C56C34N3N4C1(C2=O)C436,83.37010420220238,"{'max_spin': '0.2742811', 'spin_buried_vol': '27.214293', 'ionization_energy': '1.6929172277450562', 'electron_affinity': '0.6241317987442017', 'bde': '100.83385', 'bde_diff': '2.9549332'}"
+[NH]C=CC1(C2=NN2)C=NO1,92.2594364796366,"{'max_spin': '0.36706007', 'spin_buried_vol': '46.25629', 'ionization_energy': '1.607739806175232', 'electron_affinity': '-0.4826759397983551', 'bde': '90.26559', 'bde_diff': '-16.97425'}"
+C#CC(C=C)N=NN([O])NN,157.10181133236205,"{'max_spin': '0.401341', 'spin_buried_vol': '34.70281', 'ionization_energy': '0.8308826684951782', 'electron_affinity': '-0.2154671549797058', 'bde': '72.792274', 'bde_diff': '-2.0003967'}"
+[CH2]OC1=C2C#COC3=C4C(=C=O)C5=NN5C15ON5C3=C24,133.2311388850212,"{'max_spin': '0.4798135', 'spin_buried_vol': '32.221813', 'ionization_energy': '0.7741261720657349', 'electron_affinity': '-0.3490436375141144', 'bde': '97.7044', 'bde_diff': '0.0'}"
+[N]=C=C1C2=C3C=C4C#CC13NN=C4N2,163.20074409246445,"{'max_spin': '0.2584987', 'spin_buried_vol': '51.12568', 'ionization_energy': '0.8267089128494263', 'electron_affinity': '0.01378149539232254', 'bde': '64.612755', 'bde_diff': '-1.9400215'}"
+C=CC1([NH])C(=O)C=C1O,70.41731691360474,"{'max_spin': '0.81000876', 'spin_buried_vol': '35.917755', 'ionization_energy': '1.7675005197525024', 'electron_affinity': '-0.231845885515213', 'bde': '101.7785', 'bde_diff': '-13.830818'}"
+[CH]=c1nc2oc1c1[nH]c3c(c1OC(O)(O)C(C)=C=C)c23,114.72125327587126,"{'max_spin': '0.6329761', 'spin_buried_vol': '29.789454', 'ionization_energy': '1.161914348602295', 'electron_affinity': '-0.35641801357269287', 'bde': '113.38758', 'bde_diff': '-24.676216'}"
+Cn1nnnnnc2c(C#CO)c-2c#cc(N)c1O[NH],67.2233207310949,"{'max_spin': '0.46494076', 'spin_buried_vol': '30.439415', 'ionization_energy': '1.846225619316101', 'electron_affinity': '-0.5230445265769958', 'bde': '85.121475', 'bde_diff': '-17.046745'}"
+C=CN(C1=NC#C1)N(C#N)C(=O)[C]=CC,140.30914556980133,"{'max_spin': '0.3601817', 'spin_buried_vol': '44.88889', 'ionization_energy': '0.8052681088447571', 'electron_affinity': '-0.2034057378768921', 'bde': '110.709526', 'bde_diff': '-25.73069'}"
+C1#CC2=NC34NN=C1C=C(ON[N]N23)O4,143.98060911893845,"{'max_spin': '0.38137117', 'spin_buried_vol': '40.14294', 'ionization_energy': '0.8601021766662598', 'electron_affinity': '0.0013298485428094864', 'bde': '77.225006', 'bde_diff': '-2.9479904'}"
+[CH]=C=C=C1CC=C1C#CN,122.86981031724385,"{'max_spin': '0.47909376', 'spin_buried_vol': '38.116535', 'ionization_energy': '1.0096158981323242', 'electron_affinity': '-0.5353923439979553', 'bde': '89.874794', 'bde_diff': '-9.520004'}"
+C=N[N]C#CC,128.9539761543274,"{'max_spin': '0.31480193', 'spin_buried_vol': '32.043697', 'ionization_energy': '0.6563785672187805', 'electron_affinity': '-0.06847860664129257', 'bde': '79.9599', 'bde_diff': '8.118584'}"
+C1[N]OC2NC12,66.81733737673079,"{'max_spin': '0.77187276', 'spin_buried_vol': '32.041203', 'ionization_energy': '1.2645511627197266', 'electron_affinity': '-1.2418323755264282', 'bde': '78.59041', 'bde_diff': '14.323982'}"
+O[N]C1=C=C(O)N1,106.16647994518279,"{'max_spin': '0.8926849', 'spin_buried_vol': '36.012627', 'ionization_energy': '0.7435355186462402', 'electron_affinity': '-0.5211144685745239', 'bde': '57.880096', 'bde_diff': '5.0559845'}"
+CC(C)=C1N[N]N1,102.2593023777008,"{'max_spin': '0.52282035', 'spin_buried_vol': '28.40032', 'ionization_energy': '-0.424178808927536', 'electron_affinity': '-1.782009482383728', 'bde': '70.83537', 'bde_diff': '-0.15774536'}"
+C#CN(O)N[O],134.445896089077,"{'max_spin': '0.4635575', 'spin_buried_vol': '32.62377', 'ionization_energy': '1.4386430978775024', 'electron_affinity': '0.010566942393779755', 'bde': '72.40812', 'bde_diff': '2.8473053'}"
+C1#CC2=C1[N]C1(CN1)N=N2,140.28593680688311,"{'max_spin': '0.2590167', 'spin_buried_vol': '34.087143', 'ionization_energy': '1.4328595399856567', 'electron_affinity': '0.1379368007183075', 'bde': '75.828354', 'bde_diff': '18.720154'}"
+C=CC1=CC2=CNN1N=NON2N[O],101.97581233935696,"{'max_spin': '0.26638848', 'spin_buried_vol': '35.89021', 'ionization_energy': '0.06625650078058243', 'electron_affinity': '-0.8581904172897339', 'bde': '72.74178', 'bde_diff': '-24.033257'}"
+O=C1N=C=NC2=NOC13N=NN3OC2=CON[N]OO,154.33371824877602,"{'max_spin': '0.5059207', 'spin_buried_vol': '32.808132', 'ionization_energy': '0.9618688821792603', 'electron_affinity': '-0.12513291835784912', 'bde': '71.30647', 'bde_diff': '1.2745819'}"
+CN(C#CC#CC(C)(C=C=N)C1=NC([O])=N1)C(=N)OO,69.52700793743134,"{'max_spin': '0.41518074', 'spin_buried_vol': '40.286045', 'ionization_energy': '1.7337846755981445', 'electron_affinity': '1.0215498208999634', 'bde': '93.765976', 'bde_diff': '-19.770737'}"
+C=C(N)N([O])O,158.06148989711488,"{'max_spin': '0.39472675', 'spin_buried_vol': '37.42032', 'ionization_energy': '0.9772017598152161', 'electron_affinity': '-0.47314324975013733', 'bde': '68.27399', 'bde_diff': '0.0'}"
+N#CC12C(=C=O)N3OC4=NC5=C(O)[N]C5OC41N=C32,144.06103789806366,"{'max_spin': '0.32574183', 'spin_buried_vol': '35.34813', 'ionization_energy': '1.344603180885315', 'electron_affinity': '-0.09546785801649094', 'bde': '76.11212', 'bde_diff': '-9.791496'}"
+N=C1C2=C(N[O])C(=O)C3(C=N3)N3N4C#CN(NN13)C2=N4,141.21656011470728,"{'max_spin': '0.35257524', 'spin_buried_vol': '31.370728', 'ionization_energy': '0.8523851037025452', 'electron_affinity': '-0.08836076408624649', 'bde': '77.64713', 'bde_diff': '-5.0645447'}"
+C=CC(N)=C1N([O])N1NN=O,107.14109517208169,"{'max_spin': '0.6907564', 'spin_buried_vol': '30.408226', 'ionization_energy': '0.9103512763977051', 'electron_affinity': '0.003569759428501129', 'bde': '80.997765', 'bde_diff': '1.8178482'}"
+N=C(N)N([N]OC(C#CC1=C=C=N1)=C1NN1N)NN=O,153.2099167874881,"{'max_spin': '0.4761191', 'spin_buried_vol': '29.294117', 'ionization_energy': '0.768176257610321', 'electron_affinity': '-0.32722678780555725', 'bde': '76.208664', 'bde_diff': '-1.0348663'}"
+C=CC1=CC1=C=C=[N],158.67077973910745,"{'max_spin': '0.41571537', 'spin_buried_vol': '34.328533', 'ionization_energy': '0.7556098103523254', 'electron_affinity': '-0.39011093974113464', 'bde': '77.77222', 'bde_diff': '25.116371'}"
+CC(CO)=NN(N[N]O)C1OC#CO1,124.22023292098726,"{'max_spin': '0.3049784', 'spin_buried_vol': '35.74251', 'ionization_energy': '0.4181153178215027', 'electron_affinity': '-1.0421793460845947', 'bde': '72.69508', 'bde_diff': '-2.1377792'}"
+CN(CO)N1OC=C(C=[N])C1C1=CC#C1,87.1979938660349,"{'max_spin': '0.4678602', 'spin_buried_vol': '26.646385', 'ionization_energy': '0.6476024985313416', 'electron_affinity': '-1.0855810642242432', 'bde': '92.78222', 'bde_diff': '-17.918785'}"
+C=CN([O])N1C#CN=NC2=CC(=N2)NNO1,148.4649134938206,"{'max_spin': '0.2179409', 'spin_buried_vol': '37.606266', 'ionization_energy': '1.4088668823242188', 'electron_affinity': '0.1136135384440422', 'bde': '71.5185', 'bde_diff': '2.1900635'}"
+N=C1C(=C=NO)C12C1=NC3=CO[C]4OC4(C#CO3)C2=N1,105.89940329960415,"{'max_spin': '0.43160832', 'spin_buried_vol': '38.423645', 'ionization_energy': '0.9517504572868347', 'electron_affinity': '0.18547570705413818', 'bde': '104.443085', 'bde_diff': '-21.574547'}"
+N=c1[c]c1,80.1465026140213,"{'max_spin': '0.41882223', 'spin_buried_vol': '26.087614', 'ionization_energy': '1.5842652320861816', 'electron_affinity': '0.3637467324733734', 'bde': '101.29467', 'bde_diff': '-10.897987'}"
+NC(O)=N[O],122.33431354590824,"{'max_spin': '0.5064842', 'spin_buried_vol': '23.257135', 'ionization_energy': '1.1108473539352417', 'electron_affinity': '-0.26981353759765625', 'bde': '82.70685', 'bde_diff': '-3.75'}"
+N#CN(O)N([O])O,102.2963650226593,"{'max_spin': '0.4617965', 'spin_buried_vol': '37.290985', 'ionization_energy': '1.3631864786148071', 'electron_affinity': '0.35763123631477356', 'bde': '74.42507', 'bde_diff': '0.0'}"
+CN=NC#C[N]N,130.20252829790115,"{'max_spin': '0.34817848', 'spin_buried_vol': '22.611452', 'ionization_energy': '0.8414666652679443', 'electron_affinity': '-0.7163116335868835', 'bde': '68.59042', 'bde_diff': '13.115425'}"
+[O]NC=C=CO,130.33616700342722,"{'max_spin': '0.42563662', 'spin_buried_vol': '21.557503', 'ionization_energy': '1.1319011449813843', 'electron_affinity': '-0.4861498773097992', 'bde': '68.50361', 'bde_diff': '6.0851974'}"
+CCON([O])C#N,104.225866658347,"{'max_spin': '0.4421035', 'spin_buried_vol': '30.361683', 'ionization_energy': '1.8713065385818481', 'electron_affinity': '0.2478802502155304', 'bde': '78.56132', 'bde_diff': '18.250305'}"
+C1=C=CC[CH]C=1,120.67680163894381,"{'max_spin': '0.31287923', 'spin_buried_vol': '35.92904', 'ionization_energy': '0.44567185640335083', 'electron_affinity': '-0.9631047248840332', 'bde': '78.34331', 'bde_diff': '0.0'}"
+NNC#CNN[O],129.2004214354924,"{'max_spin': '0.504977', 'spin_buried_vol': '27.48233', 'ionization_energy': '0.6101811528205872', 'electron_affinity': '-0.5918230414390564', 'bde': '72.29381', 'bde_diff': '-4.491249'}"
+NNOC#CN([O])O,144.55467962580067,"{'max_spin': '0.42736608', 'spin_buried_vol': '29.809607', 'ionization_energy': '0.998717188835144', 'electron_affinity': '0.011659003794193268', 'bde': '72.02842', 'bde_diff': '0.0'}"
+CNN([O])C(N)=O,161.30930310487747,"{'max_spin': '0.4516314', 'spin_buried_vol': '33.890873', 'ionization_energy': '0.9005971550941467', 'electron_affinity': '-0.30760622024536133', 'bde': '70.12087', 'bde_diff': '15.304466'}"
+N=C=C1ONN1[O],143.88705248492104,"{'max_spin': '0.46961933', 'spin_buried_vol': '25.887749', 'ionization_energy': '0.7710950374603271', 'electron_affinity': '-0.2660541534423828', 'bde': '71.74293', 'bde_diff': '-1.9200058'}"
+[O]NN(O)C1=NN=N1,124.72686558961868,"{'max_spin': '0.25177687', 'spin_buried_vol': '32.227364', 'ionization_energy': '1.6181613206863403', 'electron_affinity': '0.2691754400730133', 'bde': '71.288826', 'bde_diff': '0.8327179'}"
+C#CC([C]=C)=CN=N,104.1206692627498,"{'max_spin': '0.48065817', 'spin_buried_vol': '38.627514', 'ionization_energy': '0.5189099311828613', 'electron_affinity': '-0.05945105105638504', 'bde': '98.89423', 'bde_diff': '-35.13943'}"
+NC#CC#C[CH]C#CO,109.23957278047288,"{'max_spin': '0.44108516', 'spin_buried_vol': '32.112965', 'ionization_energy': '0.4207306504249573', 'electron_affinity': '-0.6508934497833252', 'bde': '76.2322', 'bde_diff': '-5.2739334'}"
+N=NC1=C(N(N)[O])C#C1,148.54072219133377,"{'max_spin': '0.29019085', 'spin_buried_vol': '36.74871', 'ionization_energy': '0.6721592545509338', 'electron_affinity': '-0.22332191467285156', 'bde': '67.629875', 'bde_diff': '-5.8714867'}"
+ON[N]OC1=CC=N1,113.59566477366856,"{'max_spin': '0.32665035', 'spin_buried_vol': '34.236847', 'ionization_energy': '0.21201971173286438', 'electron_affinity': '-0.8644327521324158', 'bde': '70.7265', 'bde_diff': '-0.5432663'}"
+N#CN1C#CCN(N)[N]1,112.05983229194369,"{'max_spin': '0.41881716', 'spin_buried_vol': '44.441406', 'ionization_energy': '0.3519136607646942', 'electron_affinity': '-0.49011334776878357', 'bde': '72.684074', 'bde_diff': '6.258377'}"
+CC12N=C[CH]C#CC1=N2,134.48855702366149,"{'max_spin': '0.3188691', 'spin_buried_vol': '36.400375', 'ionization_energy': '1.4344762563705444', 'electron_affinity': '0.18202194571495056', 'bde': '76.77189', 'bde_diff': '0.0'}"
+[O]NNC(=C=C1C#CN1)CO,88.63854569196701,"{'max_spin': '0.3701786', 'spin_buried_vol': '32.147476', 'ionization_energy': '-0.028638746589422226', 'electron_affinity': '-0.8190001845359802', 'bde': '71.53776', 'bde_diff': '3.0158615'}"
+CON=CC1(N([O])O)N=NC1=O,139.88238878761018,"{'max_spin': '0.29456922', 'spin_buried_vol': '36.212856', 'ionization_energy': '1.5859638452529907', 'electron_affinity': '0.14495205879211426', 'bde': '74.696205', 'bde_diff': '0.0'}"
+NC#CC(OON(N)[O])=C1C#C1,110.66781391416278,"{'max_spin': '0.2562918', 'spin_buried_vol': '35.992092', 'ionization_energy': '0.26165810227394104', 'electron_affinity': '-0.5000904202461243', 'bde': '74.77477', 'bde_diff': '7.808563'}"
+C#COON[O],121.33407060589109,"{'max_spin': '0.48772365', 'spin_buried_vol': '24.39642', 'ionization_energy': '1.4134865999221802', 'electron_affinity': '-0.20415762066841125', 'bde': '73.5971', 'bde_diff': '3.7376938'}"
+CC(=C[O])N(O)O,127.0660457611084,"{'max_spin': '0.3730936', 'spin_buried_vol': '45.720726', 'ionization_energy': '0.33707740902900696', 'electron_affinity': '-0.14543378353118896', 'bde': '73.684074', 'bde_diff': '-4.0607452'}"
+NN1CN(NN[O])C#CN1NO,100.59706492083413,"{'max_spin': '0.34738725', 'spin_buried_vol': '34.15325', 'ionization_energy': '0.22875304520130157', 'electron_affinity': '-0.5344103574752808', 'bde': '70.53326', 'bde_diff': '2.268753'}"
+CC1=C2CC2OOOC1=N[O],92.147084576743,"{'max_spin': '0.57084835', 'spin_buried_vol': '24.425102', 'ionization_energy': '1.303931713104248', 'electron_affinity': '0.2289528250694275', 'bde': '79.34171', 'bde_diff': '7.699539'}"
+C=C=C(N=O)N[O],107.45476627349854,"{'max_spin': '0.5081496', 'spin_buried_vol': '32.862247', 'ionization_energy': '1.6799408197402954', 'electron_affinity': '-0.3322584331035614', 'bde': '72.514275', 'bde_diff': '10.66246'}"
+CCOC#CN[O],113.32686546870639,"{'max_spin': '0.42045817', 'spin_buried_vol': '25.403492', 'ionization_energy': '1.4245961904525757', 'electron_affinity': '-0.30857184529304504', 'bde': '72.206055', 'bde_diff': '0.5844116'}"
+C=C=C1C=C=C[N]NN(CC)O1,107.20709749630518,"{'max_spin': '0.67676884', 'spin_buried_vol': '37.361584', 'ionization_energy': '0.417716920375824', 'electron_affinity': '-0.7361379265785217', 'bde': '74.01076', 'bde_diff': '-2.267456'}"
+C=C=C(O)N([O])O,160.52498543262482,"{'max_spin': '0.3859424', 'spin_buried_vol': '29.822105', 'ionization_energy': '0.9882317781448364', 'electron_affinity': '-0.275127649307251', 'bde': '69.36738', 'bde_diff': '0.0'}"
+[O]NN(O)C#CO,152.54670320238387,"{'max_spin': '0.45959592', 'spin_buried_vol': '26.676315', 'ionization_energy': '1.0940649509429932', 'electron_affinity': '-0.02726595848798752', 'bde': '72.43624', 'bde_diff': '-6.7195587'}"
+C=C1OC(=C=O)C#CC(=O)N2C3=N[N]C132,106.48257768154144,"{'max_spin': '0.3249623', 'spin_buried_vol': '36.06092', 'ionization_energy': '1.6908354759216309', 'electron_affinity': '0.20774880051612854', 'bde': '89.95581', 'bde_diff': '24.32531'}"
+CC(=N)N(O)[N]NO,84.83511161804199,"{'max_spin': '0.592', 'spin_buried_vol': '39.435112', 'ionization_energy': '0.029729995876550674', 'electron_affinity': '-0.8299641609191895', 'bde': '74.809494', 'bde_diff': '-5.2332993'}"
+CN=NC(=C1C(N=O)=C2NN21)n1[nH]n1[O],114.36729402201517,"{'max_spin': '0.38340074', 'spin_buried_vol': '47.127274', 'ionization_energy': '1.107092022895813', 'electron_affinity': '0.4555409252643585', 'bde': '79.61183', 'bde_diff': '-7.041725'}"
+NC#CN([O])N=O,91.51840645074846,"{'max_spin': '0.37927878', 'spin_buried_vol': '27.635143', 'ionization_energy': '1.4317262172698975', 'electron_affinity': '0.3802741467952728', 'bde': '79.37747', 'bde_diff': '5.116089'}"
+[NH]C(C(N)=O)=C1C2=C3OOOOON1C32,143.95582161630904,"{'max_spin': '0.27260783', 'spin_buried_vol': '51.687134', 'ionization_energy': '0.7760332822799683', 'electron_affinity': '0.14234480261802673', 'bde': '80.0742', 'bde_diff': '0.0'}"
+[CH]=CN1COC#CC2=CC1=C=C2OC=C,129.82391101973397,"{'max_spin': '0.6511464', 'spin_buried_vol': '46.041527', 'ionization_energy': '1.1641627550125122', 'electron_affinity': '-0.12462029606103897', 'bde': '110.16335', 'bde_diff': '-18.457611'}"
+N[N]N=C=C=CO,87.08052955248526,"{'max_spin': '0.36343977', 'spin_buried_vol': '26.974623', 'ionization_energy': '0.009109798818826675', 'electron_affinity': '-0.9048172235488892', 'bde': '75.56477', 'bde_diff': '-6.0498886'}"
+NN=C=NON([O])ON=C1OC#COO1,113.38783674580714,"{'max_spin': '0.46248385', 'spin_buried_vol': '34.40002', 'ionization_energy': '0.9692350625991821', 'electron_affinity': '0.1815074384212494', 'bde': '79.96516', 'bde_diff': '5.0342865'}"
+N=C(O)C1=C=C(O)N([O])OC#CC2OC2N=C1,135.8475214583533,"{'max_spin': '0.29125735', 'spin_buried_vol': '31.022408', 'ionization_energy': '1.3111488819122314', 'electron_affinity': '0.14122995734214783', 'bde': '70.45619', 'bde_diff': '0.6135025'}"
+NC(N[O])=C1C=C1,95.69334415027073,"{'max_spin': '0.47260264', 'spin_buried_vol': '33.585773', 'ionization_energy': '-0.22260341048240662', 'electron_affinity': '-1.2061553001403809', 'bde': '69.42989', 'bde_diff': '-0.91443634'}"
+CNN1OC(=NC[O])C(C#N)=C2C#CC21OON=C=N,75.45680344104767,"{'max_spin': '0.51850396', 'spin_buried_vol': '26.949587', 'ionization_energy': '1.0886307954788208', 'electron_affinity': '0.606910765171051', 'bde': '104.33068', 'bde_diff': '-30.69072'}"
+CNNN1C(=C(C#N)CN(O)C=O)[N]CON1O,118.5790999191148,"{'max_spin': '0.4266065', 'spin_buried_vol': '57.566296', 'ionization_energy': '1.3450487852096558', 'electron_affinity': '0.23825645446777344', 'bde': '89.805275', 'bde_diff': '-16.683807'}"
+CCC1=C=C=C(N(O)C#C[O])N(CC)O1,155.02004905257905,"{'max_spin': '0.2669752', 'spin_buried_vol': '48.68678', 'ionization_energy': '0.5670322775840759', 'electron_affinity': '-0.004985921084880829', 'bde': '65.873604', 'bde_diff': '11.241913'}"
+NON(C#CO)N[O],128.08482778072357,"{'max_spin': '0.49042732', 'spin_buried_vol': '27.606194', 'ionization_energy': '1.3198156356811523', 'electron_affinity': '-0.07401376217603683', 'bde': '72.98186', 'bde_diff': '-7.910927'}"
+CCCC#CN(N)[O],164.14474540948868,"{'max_spin': '0.34906337', 'spin_buried_vol': '31.597914', 'ionization_energy': '0.9113063216209412', 'electron_affinity': '-0.36759015917778015', 'bde': '75.50923', 'bde_diff': '7.9144363'}"
+C=C1C2=CNN=C1N2[O],128.12859445810318,"{'max_spin': '0.3406373', 'spin_buried_vol': '29.896622', 'ionization_energy': '0.5128979086875916', 'electron_affinity': '-0.4445034861564636', 'bde': '72.15858', 'bde_diff': '-9.343407'}"
+C#CN([O])C1=C(OC(=C)C)N=N1,124.15195320333754,"{'max_spin': '0.265187', 'spin_buried_vol': '30.398083', 'ionization_energy': '1.708135962486267', 'electron_affinity': '0.25120994448661804', 'bde': '74.273', 'bde_diff': '15.0923'}"
+C=N[N]c1c(O)c1=N,127.07010340051991,"{'max_spin': '0.37112907', 'spin_buried_vol': '37.68478', 'ionization_energy': '0.8637992143630981', 'electron_affinity': '-0.09365736693143845', 'bde': '84.65825', 'bde_diff': '1.5899582'}"
+OON=C(N1C#C[N]O1)C1(c2c3c#cn2-3)OO1,153.336051458759,"{'max_spin': '0.2064901', 'spin_buried_vol': '35.879456', 'ionization_energy': '0.9473899602890015', 'electron_affinity': '-0.04456620290875435', 'bde': '79.02855', 'bde_diff': '6.1135483'}"
+C=C1CC=C1[O],103.7875835299492,"{'max_spin': '0.7114021', 'spin_buried_vol': '34.420788', 'ionization_energy': '1.7147020101547241', 'electron_affinity': '0.19931527972221375', 'bde': '78.70306', 'bde_diff': '6.7792206'}"
+C=CN([O])C#N,66.83663988113405,"{'max_spin': '0.4138763', 'spin_buried_vol': '30.402912', 'ionization_energy': '2.2783682346343994', 'electron_affinity': '0.3615396320819855', 'bde': '81.432655', 'bde_diff': '28.658554'}"
+[O]N(N=O)C1=C(C(=O)N(O)CNO)C#C1,99.2163496528353,"{'max_spin': '0.29878092', 'spin_buried_vol': '30.313488', 'ionization_energy': '1.542928695678711', 'electron_affinity': '0.5770708918571472', 'bde': '75.79194', 'bde_diff': '-3.4984894'}"
+[CH]=C=CC1=C2N3C(=C=C(O)N(O)C=N)C24NC13OC4=C,139.15347549319267,"{'max_spin': '0.19800796', 'spin_buried_vol': '55.909164', 'ionization_energy': '0.52634197473526', 'electron_affinity': '-0.4093424379825592', 'bde': '83.71334', 'bde_diff': '-13.471344'}"
+C=C(C)N([O])NC,114.52908885478973,"{'max_spin': '0.41604382', 'spin_buried_vol': '35.33128', 'ionization_energy': '0.37798306345939636', 'electron_affinity': '-0.7736279964447021', 'bde': '69.43035', 'bde_diff': '15.106194'}"
+C=CN(O)N(N)[O],122.31976577213831,"{'max_spin': '0.4760627', 'spin_buried_vol': '39.68483', 'ionization_energy': '0.44342198967933655', 'electron_affinity': '-0.32410603761672974', 'bde': '75.96001', 'bde_diff': '-5.9363785'}"
+CN(C#N)N(CN(O)C(C)(C)N[O])C1=NN=C1n1[nH][nH]1,169.73156488793236,"{'max_spin': '0.31126294', 'spin_buried_vol': '45.111736', 'ionization_energy': '0.8567732572555542', 'electron_affinity': '-0.4749588966369629', 'bde': '71.45948', 'bde_diff': '1.7149429'}"
+C[N]C1(C=CN)N=C1N=C1C(=C2C#C2)N(C#CO)N1C,71.32499977946281,"{'max_spin': '0.4487292', 'spin_buried_vol': '37.02053', 'ionization_energy': '0.24039168655872345', 'electron_affinity': '-0.70585697889328', 'bde': '93.37727', 'bde_diff': '-27.955284'}"
+C=C=C([N]N(O)NC)N=O,113.74334230593271,"{'max_spin': '0.32437846', 'spin_buried_vol': '45.9535', 'ionization_energy': '0.4674151539802551', 'electron_affinity': '0.05792752653360367', 'bde': '86.17927', 'bde_diff': '-13.882843'}"
+CCN([O])C(O)=C1C2=C3OC31C2=C=C=N,143.26529145240784,"{'max_spin': '0.36252773', 'spin_buried_vol': '36.391678', 'ionization_energy': '0.8226996660232544', 'electron_affinity': '0.06705179065465927', 'bde': '69.57011', 'bde_diff': '-7.090439'}"
+[NH]CC12OC=NN=C=C3C4=C5C3=C3C6(N=C4C536)C1=CO2,84.98572891950607,"{'max_spin': '0.40256634', 'spin_buried_vol': '30.114046', 'ionization_energy': '1.7023032903671265', 'electron_affinity': '0.3959362208843231', 'bde': '100.93791', 'bde_diff': '-9.280022'}"
+CN=C(C)C(OO)=C([O])CO,142.64857232570648,"{'max_spin': '0.41950852', 'spin_buried_vol': '55.411568', 'ionization_energy': '1.14177668094635', 'electron_affinity': '0.20765888690948486', 'bde': '77.37237', 'bde_diff': '1.115448'}"
+COC(=C[NH])N(C=O)C1=C2C(=N1)OC2=C1C#CN=CO1,152.43387158853668,"{'max_spin': '0.24646775', 'spin_buried_vol': '52.525486', 'ionization_energy': '0.5541373491287231', 'electron_affinity': '-0.4363512694835663', 'bde': '79.83176', 'bde_diff': '0.0'}"
+CC=[C]C#N,85.14123202860354,"{'max_spin': '0.5669998', 'spin_buried_vol': '33.534645', 'ionization_energy': '1.7766891717910767', 'electron_affinity': '0.006283886730670929', 'bde': '105.78799', 'bde_diff': '-20.950302'}"
+N#CN(N=NNN)C([O])=C=C1C=N1,155.18674643124854,"{'max_spin': '0.44804254', 'spin_buried_vol': '42.06363', 'ionization_energy': '1.0455700159072876', 'electron_affinity': '0.06400106847286224', 'bde': '71.08801', 'bde_diff': '6.649803'}"
+C=C1OC(ON(OCO)C(N)=[C]OO)=C2C3=C=C1C2=N3,90.5033221074513,"{'max_spin': '0.66621345', 'spin_buried_vol': '41.39264', 'ionization_energy': '1.0848443508148193', 'electron_affinity': '0.24588966369628906', 'bde': '102.49918', 'bde_diff': '-19.121613'}"
+[O]N=c1o[nH]c2c1C#C2,92.00142718212948,"{'max_spin': '0.38637537', 'spin_buried_vol': '21.330647', 'ionization_energy': '1.4057203531265259', 'electron_affinity': '0.18090733885765076', 'bde': '83.21496', 'bde_diff': '-12.434929'}"
+NN(O)C=C(ON([O])C#CO)C1(O)C=N1,115.19571554660797,"{'max_spin': '0.38121623', 'spin_buried_vol': '34.256527', 'ionization_energy': '0.09800539165735245', 'electron_affinity': '-0.29593589901924133', 'bde': '74.74582', 'bde_diff': '-9.4546585'}"
+CC(=O)C#CC(=O)C(=O)ON[O],105.15668046474457,"{'max_spin': '0.48988897', 'spin_buried_vol': '29.651129', 'ionization_energy': '1.9108002185821533', 'electron_affinity': '0.45794132351875305', 'bde': '73.81418', 'bde_diff': '7.2701263'}"
+CCN([O])N(C)N,108.77054966347558,"{'max_spin': '0.49915308', 'spin_buried_vol': '48.035492', 'ionization_energy': '0.15970787405967712', 'electron_affinity': '-0.8234241008758545', 'bde': '70.34724', 'bde_diff': '6.6383896'}"
+C#CN(N)[N]O,84.84417938334603,"{'max_spin': '0.67517275', 'spin_buried_vol': '31.988245', 'ionization_energy': '0.3909476697444916', 'electron_affinity': '-0.8960338830947876', 'bde': '80.45367', 'bde_diff': '-6.9053497'}"
+C=C1CC2=NC(OCN=[N])=C2C2=C(CON2)C1=O,104.30793738365173,"{'max_spin': '0.38709843', 'spin_buried_vol': '23.662859', 'ionization_energy': '0.22136861085891724', 'electron_affinity': '-0.9300068020820618', 'bde': '67.894775', 'bde_diff': '-11.74258'}"
+CC#CC(=C=C=N)C1=C(N=O)N2N3N(N[NH])C14C#CC234,137.76604771614075,"{'max_spin': '0.417786', 'spin_buried_vol': '43.623028', 'ionization_energy': '0.8384371399879456', 'electron_affinity': '-0.03881824016571045', 'bde': '79.324715', 'bde_diff': '-6.4758835'}"
+N#COC(N)=C1C23N=CC2(C([O])NN)C1(C1=NC#C1)O3,104.86213076966148,"{'max_spin': '0.3408563', 'spin_buried_vol': '61.93094', 'ionization_energy': '1.237537145614624', 'electron_affinity': '0.3402425944805145', 'bde': '105.63497', 'bde_diff': '-25.174446'}"
+N[N]C1=NC#C1,156.81510648557116,"{'max_spin': '0.42347622', 'spin_buried_vol': '28.717861', 'ionization_energy': '0.748418390750885', 'electron_affinity': '-0.3614448010921478', 'bde': '73.172646', 'bde_diff': '11.435188'}"
+[CH2]N1OC(=C(N=N)C(N)OC(O)=C=O)N=C(C)N1OO,50.79675614833832,"{'max_spin': '0.6780899', 'spin_buried_vol': '34.701252', 'ionization_energy': '-0.03730222210288048', 'electron_affinity': '-0.6187158226966858', 'bde': '96.59901', 'bde_diff': '-31.227036'}"
+C#CCON[O],147.8889340332576,"{'max_spin': '0.50295776', 'spin_buried_vol': '27.552544', 'ionization_energy': '0.9416123628616333', 'electron_affinity': '-0.42548006772994995', 'bde': '72.97282', 'bde_diff': '2.5182571'}"
+CO[N]NC(=NN)C(=O)NOO,115.21766127858842,"{'max_spin': '0.6010659', 'spin_buried_vol': '43.14817', 'ionization_energy': '0.429121732711792', 'electron_affinity': '-1.1801873445510864', 'bde': '72.669495', 'bde_diff': '-0.22274017'}"
+NC=CC#CN([O])O,114.37336754798889,"{'max_spin': '0.37502262', 'spin_buried_vol': '30.046093', 'ionization_energy': '0.4120651185512543', 'electron_affinity': '-0.37941107153892517', 'bde': '72.68645', 'bde_diff': '0.0'}"
+NC1=NC(NN[O])=N1,161.07068363683564,"{'max_spin': '0.24138059', 'spin_buried_vol': '36.225143', 'ionization_energy': '0.8035803437232971', 'electron_affinity': '-0.5054640173912048', 'bde': '72.43585', 'bde_diff': '4.921814'}"
+NC1=C=c2nc3oc2=C(C#COON1[O])NOC#C3,156.76687084989888,"{'max_spin': '0.34298477', 'spin_buried_vol': '31.142338', 'ionization_energy': '0.9325581192970276', 'electron_affinity': '-0.11666374653577805', 'bde': '72.42947', 'bde_diff': '1.4801102'}"
+O=C1C#CN2N=NC1=C1N=C1[N]O2,120.99094539880753,"{'max_spin': '0.28132245', 'spin_buried_vol': '35.057068', 'ionization_energy': '1.879855990409851', 'electron_affinity': '0.5655640959739685', 'bde': '74.97537', 'bde_diff': '30.0'}"
+C=CC(=C)N([O])N=C,154.85200887918472,"{'max_spin': '0.3280687', 'spin_buried_vol': '35.624157', 'ionization_energy': '1.2174413204193115', 'electron_affinity': '-0.3394140601158142', 'bde': '70.91302', 'bde_diff': '34.353302'}"
+N#CN([O])ON=CN,102.30112866844452,"{'max_spin': '0.502866', 'spin_buried_vol': '29.11687', 'ionization_energy': '1.635643482208252', 'electron_affinity': '0.26590779423713684', 'bde': '78.562904', 'bde_diff': '11.639198'}"
+[NH]N(O)C(=CN)OO,96.90536200893779,"{'max_spin': '0.47941172', 'spin_buried_vol': '32.659744', 'ionization_energy': '0.05712369456887245', 'electron_affinity': '-1.0371582508087158', 'bde': '79.16945', 'bde_diff': '-10.937668'}"
+CC1=NC2=C3C#CC(=C=N)N4C(=N3)CC14[CH]C=C2,152.7277660242149,"{'max_spin': '0.17060311', 'spin_buried_vol': '39.45607', 'ionization_energy': '0.5540984272956848', 'electron_affinity': '-0.3842865824699402', 'bde': '77.27751', 'bde_diff': '-15.519218'}"
+CCN([O])NC,113.08660686867577,"{'max_spin': '0.48792106', 'spin_buried_vol': '42.64138', 'ionization_energy': '0.16683867573738098', 'electron_affinity': '-0.9016799330711365', 'bde': '70.65145', 'bde_diff': '10.773857'}"
+N[N]C#CNNN,90.34921703061886,"{'max_spin': '0.35266352', 'spin_buried_vol': '22.388153', 'ionization_energy': '0.02300066128373146', 'electron_affinity': '-0.9592122435569763', 'bde': '69.35426', 'bde_diff': '-3.7113266'}"
+CC(=O)[CH]N=C(N)C1=C2C#CC1C2=O,134.64086561543604,"{'max_spin': '0.34009534', 'spin_buried_vol': '37.188198', 'ionization_energy': '0.5102394819259644', 'electron_affinity': '-0.41787147521972656', 'bde': '76.7298', 'bde_diff': '0.0'}"
+[O]NC1=CC=N1,129.18999719619748,"{'max_spin': '0.3265736', 'spin_buried_vol': '32.888', 'ionization_energy': '1.1250574588775635', 'electron_affinity': '-0.5743327140808105', 'bde': '68.96635', 'bde_diff': '-8.861378'}"
+N=NC(N)=C1C#CN[N]ON=C1,137.21067917346954,"{'max_spin': '0.4243889', 'spin_buried_vol': '30.371544', 'ionization_energy': '0.7628574967384338', 'electron_affinity': '-0.5881199240684509', 'bde': '69.86439', 'bde_diff': '-1.427391'}"
+NC1=C(C#CC=O)C([O])=N1,84.77985443387712,"{'max_spin': '0.6275831', 'spin_buried_vol': '34.458424', 'ionization_energy': '1.6060724258422852', 'electron_affinity': '0.660200297832489', 'bde': '74.39337', 'bde_diff': '4.3350754'}"
+COC1(C=NO)C#CN(C(=O)C2=C=C(N=N[O])O2)C1O,90.19109294244222,"{'max_spin': '0.7196687', 'spin_buried_vol': '37.517227', 'ionization_energy': '1.5347683429718018', 'electron_affinity': '0.44760259985923767', 'bde': '78.8485', 'bde_diff': '3.6164246'}"
+C=C1CNC2=COON1C#CC(=C=N)C21C#CO[N]1,124.926528607096,"{'max_spin': '0.5307811', 'spin_buried_vol': '43.976418', 'ionization_energy': '0.9887133836746216', 'electron_affinity': '-0.6028749346733093', 'bde': '81.494415', 'bde_diff': '-15.563904'}"
+[N]=C=C1N(C2=NO2)ON1C1=C(C=C=C=C=N)C#C1,147.1230493571077,"{'max_spin': '0.20804964', 'spin_buried_vol': '25.68711', 'ionization_energy': '0.5902459621429443', 'electron_affinity': '-0.49624139070510864', 'bde': '68.394', 'bde_diff': '3.4482346'}"
+C#CC(C)=C=C=C(N)[N]N,114.96518737077713,"{'max_spin': '0.36527786', 'spin_buried_vol': '33.22908', 'ionization_energy': '0.3361363708972931', 'electron_affinity': '-0.8302767872810364', 'bde': '75.32547', 'bde_diff': '4.071289'}"
+C#CN([O])N(N=O)N(C)C(N)=CNN,88.61197444370816,"{'max_spin': '0.5268287', 'spin_buried_vol': '38.804554', 'ionization_energy': '-0.0157066248357296', 'electron_affinity': '-0.4490523934364319', 'bde': '81.149284', 'bde_diff': '-12.405815'}"
+C=C1OC(C=[N])=C2C(N=NN)C12,93.15942004748753,"{'max_spin': '0.5774999', 'spin_buried_vol': '24.906467', 'ionization_energy': '0.5898608565330505', 'electron_affinity': '-0.7919389605522156', 'bde': '92.00133', 'bde_diff': '-0.5656738'}"
+C=NN1C#CNC(=C(N)O)[CH]1,95.27625447511674,"{'max_spin': '0.3920687', 'spin_buried_vol': '46.704308', 'ionization_energy': '-0.81681889295578', 'electron_affinity': '-1.6860888004302979', 'bde': '78.486565', 'bde_diff': '-16.83152'}"
+C=C1N=C=C1N([O])O,128.5240817495755,"{'max_spin': '0.6495879', 'spin_buried_vol': '34.894676', 'ionization_energy': '0.7196280360221863', 'electron_affinity': '-0.1740541160106659', 'bde': '69.97714', 'bde_diff': '0.0'}"
+C#CC(=C)[N]O,102.6177898645401,"{'max_spin': '0.44344312', 'spin_buried_vol': '30.168234', 'ionization_energy': '1.6204742193222046', 'electron_affinity': '-0.43353068828582764', 'bde': '74.86028', 'bde_diff': '-5.0589905'}"
+C1#CC23C4=NC2C4=C1[N]n1[nH]n13,128.87262731790545,"{'max_spin': '0.34482783', 'spin_buried_vol': '47.906914', 'ionization_energy': '1.47809898853302', 'electron_affinity': '0.30007150769233704', 'bde': '77.61892', 'bde_diff': '3.2329178'}"
+CC1=NN[N]C#C1,168.63636502197812,"{'max_spin': '0.26884687', 'spin_buried_vol': '33.118057', 'ionization_energy': '0.7978165745735168', 'electron_affinity': '-0.3930339217185974', 'bde': '68.46863', 'bde_diff': '6.4054565'}"
+CC(C(=O)N[O])=C1C=CCCON1,111.59461176395418,"{'max_spin': '0.46814793', 'spin_buried_vol': '26.344563', 'ionization_energy': '1.3492673635482788', 'electron_affinity': '-0.0594169944524765', 'bde': '81.02468', 'bde_diff': '-14.108742'}"
+CC1OC(=CN)N1[O],105.70654887812478,"{'max_spin': '0.38430017', 'spin_buried_vol': '29.324633', 'ionization_energy': '0.3828691244125366', 'electron_affinity': '-0.6927021741867065', 'bde': '69.16109', 'bde_diff': '8.186615'}"
+[N]=C=C1N=NN(n2c#co2)C1=O,104.3803150313241,"{'max_spin': '0.4264089', 'spin_buried_vol': '33.397217', 'ionization_energy': '1.66177237033844', 'electron_affinity': '0.6169393062591553', 'bde': '67.533295', 'bde_diff': '30.0'}"
+CC(O)C=C=NC1=C(NO)C2(C=N[O])C#CC(=C1)O2,106.80737560987474,"{'max_spin': '0.33786955', 'spin_buried_vol': '46.029583', 'ionization_energy': '0.2850130796432495', 'electron_affinity': '-0.0920209139585495', 'bde': '82.620995', 'bde_diff': '-18.515999'}"
+C=C=C([O])NN1C#COC(=C=C=C2C#CC2=O)N=C=N1,107.47910241569792,"{'max_spin': '0.26600438', 'spin_buried_vol': '38.11693', 'ionization_energy': '1.288562536239624', 'electron_affinity': '0.35292622447013855', 'bde': '76.92071', 'bde_diff': '5.8478394'}"
+C#CN([O])C#CO,106.37994017132692,"{'max_spin': '0.41125864', 'spin_buried_vol': '27.177822', 'ionization_energy': '1.6790815591812134', 'electron_affinity': '0.11173392087221146', 'bde': '82.58454', 'bde_diff': '-15.348305'}"
+CNNN[O],105.63935887813568,"{'max_spin': '0.4847558', 'spin_buried_vol': '29.87715', 'ionization_energy': '0.3766651153564453', 'electron_affinity': '-0.7819686532020569', 'bde': '65.36268', 'bde_diff': '3.4012375'}"
+CCC#CNN[O],140.06843227148056,"{'max_spin': '0.49386528', 'spin_buried_vol': '27.47216', 'ionization_energy': '0.6979407668113708', 'electron_affinity': '-0.5019643306732178', 'bde': '72.29381', 'bde_diff': '-1.0315857'}"
+[N]=C=C=C=C=C=N,122.92588066841874,"{'max_spin': '0.4330664', 'spin_buried_vol': '30.407438', 'ionization_energy': '1.6770919561386108', 'electron_affinity': '-0.007304929196834564', 'bde': '75.22136', 'bde_diff': '0.0'}"
+C=CC(=C=NN[O])C1=NC#C1,155.632317841053,"{'max_spin': '0.34179792', 'spin_buried_vol': '25.68857', 'ionization_energy': '0.8405360579490662', 'electron_affinity': '-0.24844461679458618', 'bde': '72.03475', 'bde_diff': '7.8653793'}"
+C=CN([O])N=C=CC,163.19189077615738,"{'max_spin': '0.37337276', 'spin_buried_vol': '31.860529', 'ionization_energy': '0.9575326442718506', 'electron_affinity': '-0.34292471408843994', 'bde': '72.64139', 'bde_diff': '14.228798'}"
+CC(C)(C#N)C#C[O],92.99632322788237,"{'max_spin': '0.65635324', 'spin_buried_vol': '46.07055', 'ionization_energy': '2.4061057567596436', 'electron_affinity': '0.6337111592292786', 'bde': '70.881775', 'bde_diff': '32.103218'}"
+N#CC1=C2C3=C1N2[CH]C(O)=NCOC#C3,132.50408776317323,"{'max_spin': '0.23431182', 'spin_buried_vol': '41.50613', 'ionization_energy': '0.6195505261421204', 'electron_affinity': '-0.2891092598438263', 'bde': '85.02913', 'bde_diff': '-5.2821884'}"
+[C]1=C=CN1,62.34558165073395,"{'max_spin': '0.7974369', 'spin_buried_vol': '27.217426', 'ionization_energy': '-0.0358712337911129', 'electron_affinity': '-0.24849146604537964', 'bde': '104.175964', 'bde_diff': '-22.922882'}"
+C=C=CN([O])O,143.9572595187596,"{'max_spin': '0.39123628', 'spin_buried_vol': '32.510635', 'ionization_energy': '0.677150547504425', 'electron_affinity': '-0.2622615396976471', 'bde': '68.62722', 'bde_diff': '0.0'}"
+CN=C=C1C2=C(N=N)C1=C2N[O],168.50273761578967,"{'max_spin': '0.27733004', 'spin_buried_vol': '48.21109', 'ionization_energy': '0.7815638780593872', 'electron_affinity': '-0.18724551796913147', 'bde': '69.0348', 'bde_diff': '-6.7423706'}"
+C#C[C](C#CN)C(=C=C=C=C=NC#CC)N=C(C)N,152.67535074268068,"{'max_spin': '0.21114495', 'spin_buried_vol': '48.04528', 'ionization_energy': '0.5125408172607422', 'electron_affinity': '-0.46145927906036377', 'bde': '65.63015', 'bde_diff': '20.662788'}"
+CC(=N)C(=C=C=C1C#CC1=C(NN)C(N)O)C#C[NH],88.58288053955351,"{'max_spin': '0.19234481', 'spin_buried_vol': '41.74038', 'ionization_energy': '0.15776419639587402', 'electron_affinity': '-0.5563757419586182', 'bde': '84.29329', 'bde_diff': '-7.4828873'}"
+C=NC=C=C=C1C2=C3OCN(N)OON([O])C1(O3)O2,155.79791129486904,"{'max_spin': '0.4177526', 'spin_buried_vol': '31.615246', 'ionization_energy': '1.0948737859725952', 'electron_affinity': '-0.10311929136514664', 'bde': '77.65153', 'bde_diff': '5.0142975'}"
+C#CN=C=C1C=C2OO[N]OC#CN12,151.54896903038025,"{'max_spin': '0.5457479', 'spin_buried_vol': '28.836363', 'ionization_energy': '1.0788443088531494', 'electron_affinity': '-0.1641506850719452', 'bde': '75.79356', 'bde_diff': '40.93763'}"
+CC#CC(=CNN=N)[N]O,118.81072043521064,"{'max_spin': '0.46067744', 'spin_buried_vol': '34.003708', 'ionization_energy': '0.4565149247646332', 'electron_affinity': '-0.8502727150917053', 'bde': '72.24703', 'bde_diff': '-4.1385956'}"
+OC#CC(O)=C1[N]N1,133.81042967523848,"{'max_spin': '0.45268494', 'spin_buried_vol': '27.885967', 'ionization_energy': '0.9298363924026489', 'electron_affinity': '-0.583452045917511', 'bde': '70.617096', 'bde_diff': '-2.4462814'}"
+CC#CN(O)NN(C)[O],153.6812070608139,"{'max_spin': '0.45764893', 'spin_buried_vol': '34.753433', 'ionization_energy': '0.7802747488021851', 'electron_affinity': '-0.4597712755203247', 'bde': '73.422264', 'bde_diff': '3.3636932'}"
+N=C=C1OC12C(=O)C(=CN)C2=C=C=NN(O)N[CH]O,63.95237737894058,"{'max_spin': '0.36065933', 'spin_buried_vol': '31.985344', 'ionization_energy': '-0.38780876994132996', 'electron_affinity': '-0.7462933659553528', 'bde': '95.05282', 'bde_diff': '-24.500084'}"
+N#CC(O)=C=C=C(O)C1=NC1N[O],153.9309005396707,"{'max_spin': '0.4161449', 'spin_buried_vol': '30.46251', 'ionization_energy': '0.9551486372947693', 'electron_affinity': '-0.43676072359085083', 'bde': '72.70254', 'bde_diff': '3.2862167'}"
+CON(O)N([O])C#CO,141.30694579226628,"{'max_spin': '0.41426048', 'spin_buried_vol': '35.534214', 'ionization_energy': '1.1202136278152466', 'electron_affinity': '0.1347331404685974', 'bde': '76.414085', 'bde_diff': '-10.9487'}"
+[O]C#CN(O)O,94.69369391032626,"{'max_spin': '0.5353235', 'spin_buried_vol': '34.473236', 'ionization_energy': '1.2047914266586304', 'electron_affinity': '0.6322246789932251', 'bde': '66.22675', 'bde_diff': '5.8542175'}"
+C=C([CH]OC(C)=O)C(=C=CN)N1C2=C3C4=C2C#CC31O4,129.7062255484717,"{'max_spin': '0.32826322', 'spin_buried_vol': '44.567894', 'ionization_energy': '0.5655736327171326', 'electron_affinity': '-0.5240617394447327', 'bde': '85.703575', 'bde_diff': '-4.023552'}"
+NC=CN([O])O,90.14758049590247,"{'max_spin': '0.42248031', 'spin_buried_vol': '33.418972', 'ionization_energy': '0.1698988378047943', 'electron_affinity': '-0.5900421738624573', 'bde': '68.64129', 'bde_diff': '0.0'}"
+CC#CN([O])OC,167.57353007793427,"{'max_spin': '0.38403088', 'spin_buried_vol': '36.775074', 'ionization_energy': '1.0471872091293335', 'electron_affinity': '-0.1758131980895996', 'bde': '74.09653', 'bde_diff': '16.091606'}"
+C=C1C#COON(C)N(O)[N]1,126.7570762889726,"{'max_spin': '0.2767664', 'spin_buried_vol': '29.089567', 'ionization_energy': '0.520209789276123', 'electron_affinity': '-0.39461734890937805', 'bde': '78.086624', 'bde_diff': '-0.7880783'}"
+N#CN=C=C=C=C1N=NC2=C(OCC2=N)C2=C=C1O[N]2,104.98157012462615,"{'max_spin': '0.77045125', 'spin_buried_vol': '40.92923', 'ionization_energy': '1.6703519821166992', 'electron_affinity': '0.16427838802337646', 'bde': '59.666023', 'bde_diff': '23.047226'}"
+CN([O])C1=CC#C1,127.31247724805559,"{'max_spin': '0.29659903', 'spin_buried_vol': '35.977436', 'ionization_energy': '0.44087326526641846', 'electron_affinity': '-0.9288369417190552', 'bde': '68.23977', 'bde_diff': '23.42614'}"
+[N]=C(C(N)=O)C(=C=O)C1=NC#C1,136.77581969329287,"{'max_spin': '0.36711115', 'spin_buried_vol': '36.384594', 'ionization_energy': '1.1416966915130615', 'electron_affinity': '-0.23876413702964783', 'bde': '96.28674', 'bde_diff': '22.467506'}"
+[O]NN(O)NC#COC1=NC#C1,139.23691747869765,"{'max_spin': '0.30039448', 'spin_buried_vol': '28.592104', 'ionization_energy': '0.5614345073699951', 'electron_affinity': '-0.5465826988220215', 'bde': '70.31901', 'bde_diff': '1.0597687'}"
+CC#CN[N]NNO,91.67325524772916,"{'max_spin': '0.5521336', 'spin_buried_vol': '36.65274', 'ionization_energy': '-0.2348061501979828', 'electron_affinity': '-1.1893266439437866', 'bde': '68.41345', 'bde_diff': '-3.3066788'}"
+CC(N)=C(N)C#CN([O])O,96.32864527191435,"{'max_spin': '0.31469825', 'spin_buried_vol': '26.251038', 'ionization_energy': '-0.0723319873213768', 'electron_affinity': '-0.5157498121261597', 'bde': '72.641716', 'bde_diff': '0.0'}"
+[O]N1C#CC2(N=N1)OC1=C=C1O2,136.21539036716734,"{'max_spin': '0.19269663', 'spin_buried_vol': '38.392426', 'ionization_energy': '1.0424672365188599', 'electron_affinity': '0.24706056714057922', 'bde': '73.68369', 'bde_diff': '30.0'}"
+C=C([NH])ON(ONO)C(=NOc1cc1=NC)n1[nH]n1O,110.24198840345655,"{'max_spin': '0.38363618', 'spin_buried_vol': '31.522203', 'ionization_energy': '0.5970815420150757', 'electron_affinity': '-0.27175676822662354', 'bde': '86.95468', 'bde_diff': '-13.386375'}"
+[O]C=c1c2ooc3c(n4c5c1=C=c3c4=5)-n=2,119.57465589046477,"{'max_spin': '0.71685964', 'spin_buried_vol': '42.0562', 'ionization_energy': '0.8779625296592712', 'electron_affinity': '0.047597356140613556', 'bde': '60.229717', 'bde_diff': '49.5341'}"
+NON1C#CNON[N]1,103.63664137465614,"{'max_spin': '0.5229748', 'spin_buried_vol': '37.991238', 'ionization_energy': '0.3115249574184418', 'electron_affinity': '-0.45992133021354675', 'bde': '73.43485', 'bde_diff': '2.8948746'}"
+[O]NNCO,111.46660649776457,"{'max_spin': '0.51613957', 'spin_buried_vol': '31.241297', 'ionization_energy': '0.46924838423728943', 'electron_affinity': '-0.6178045868873596', 'bde': '70.16469', 'bde_diff': '3.629898'}"
+[O]C=C1C#CO1,161.7379921078682,"{'max_spin': '0.4120439', 'spin_buried_vol': '32.340187', 'ionization_energy': '0.8366656303405762', 'electron_affinity': '-0.2893281579017639', 'bde': '76.11143', 'bde_diff': '34.24939'}"
+O=C=C(N=C1C#CC12[CH]N=N2)C12N=C1C2=O,130.8205587012427,"{'max_spin': '0.424573', 'spin_buried_vol': '33.09232', 'ionization_energy': '1.1397356986999512', 'electron_affinity': '0.0035300403833389282', 'bde': '86.81086', 'bde_diff': '0.0'}"
+NNC=C=C(N)C#C[N]NO,138.47172953401292,"{'max_spin': '0.30503267', 'spin_buried_vol': '32.00862', 'ionization_energy': '0.5430021286010742', 'electron_affinity': '-0.46132102608680725', 'bde': '70.35286', 'bde_diff': '1.9409485'}"
+CCC#CN(C)N[O],146.1542081577437,"{'max_spin': '0.44174924', 'spin_buried_vol': '33.48682', 'ionization_energy': '0.6038559675216675', 'electron_affinity': '-0.48149868845939636', 'bde': '73.10774', 'bde_diff': '3.3889465'}"
+CO[C](O)C(=NN)C1=NC(=O)C1=C1OC2=C(C#C2)O1,94.85236548525948,"{'max_spin': '0.36557016', 'spin_buried_vol': '40.155674', 'ionization_energy': '0.07811544090509415', 'electron_affinity': '-0.5919660329818726', 'bde': '77.912346', 'bde_diff': '12.290573'}"
+C#CNN([O])CC#N,137.33522830690657,"{'max_spin': '0.560168', 'spin_buried_vol': '32.991356', 'ionization_energy': '1.2480454444885254', 'electron_affinity': '-0.10408276319503784', 'bde': '73.92991', 'bde_diff': '2.1578598'}"
+C=C(C)C(C)C#CN(NN(N)O)N(CO)N=[N],92.68295579297204,"{'max_spin': '0.6425323', 'spin_buried_vol': '33.07323', 'ionization_energy': '0.5654165744781494', 'electron_affinity': '-1.4648083448410034', 'bde': '77.40602', 'bde_diff': '-3.7508698'}"
+CC1=C2[CH]C(=C=N)N1N1CN(O)C=C(N)N1C#CO2,116.32149767875671,"{'max_spin': '0.22478068', 'spin_buried_vol': '52.56053', 'ionization_energy': '-0.14830705523490906', 'electron_affinity': '-0.7132365703582764', 'bde': '69.96332', 'bde_diff': '-4.073677'}"
+NNN([O])C1=NN1,164.86095505952835,"{'max_spin': '0.3191665', 'spin_buried_vol': '32.02027', 'ionization_energy': '1.0037246942520142', 'electron_affinity': '-0.2182001769542694', 'bde': '76.98693', 'bde_diff': '-3.4514847'}"
+NCc1c2oc#cc2c2[nH]on1[N]C=N2,177.3966273197106,"{'max_spin': '0.24950801', 'spin_buried_vol': '54.48732', 'ionization_energy': '0.8065915107727051', 'electron_affinity': '-0.17366576194763184', 'bde': '71.836426', 'bde_diff': '-4.76915'}"
+C#CC#CNN([O])O,133.1136171221733,"{'max_spin': '0.48145118', 'spin_buried_vol': '32.186176', 'ionization_energy': '0.690139651298523', 'electron_affinity': '0.04551474004983902', 'bde': '73.61059', 'bde_diff': '0.0'}"
+NN([O])C1=NN1N,160.10004615783694,"{'max_spin': '0.3128538', 'spin_buried_vol': '31.149117', 'ionization_energy': '0.7950184345245361', 'electron_affinity': '-0.3761286735534668', 'bde': '78.10837', 'bde_diff': '6.10128'}"
+[O]NC#CN(O)O,131.20384339775356,"{'max_spin': '0.4137073', 'spin_buried_vol': '25.884113', 'ionization_energy': '1.3072857856750488', 'electron_affinity': '-0.10132571309804916', 'bde': '71.07913', 'bde_diff': '0.91728973'}"
+C=C1N([O])NC(N(O)NNC)=NON1O,134.10886600187848,"{'max_spin': '0.34199432', 'spin_buried_vol': '29.80764', 'ionization_energy': '0.570935070514679', 'electron_affinity': '-0.6045262813568115', 'bde': '73.322426', 'bde_diff': '-4.240738'}"
+CC(O)=C(N)[O],99.47313904762267,"{'max_spin': '0.54829395', 'spin_buried_vol': '40.292778', 'ionization_energy': '0.3294641375541687', 'electron_affinity': '-0.9101365804672241', 'bde': '59.758682', 'bde_diff': '2.2639923'}"
+N=C=C(O)CN[O],107.69358605146408,"{'max_spin': '0.49807873', 'spin_buried_vol': '32.597523', 'ionization_energy': '1.0208228826522827', 'electron_affinity': '-0.8209524154663086', 'bde': '71.68048', 'bde_diff': '-7.547386'}"
+[O]C#CNO,108.97932973078318,"{'max_spin': '0.44342455', 'spin_buried_vol': '30.294312', 'ionization_energy': '1.1463348865509033', 'electron_affinity': '0.25433751940727234', 'bde': '65.934906', 'bde_diff': '5.882614'}"
+N#COC1=CCN(N(O)[N]NNO)C#CO1,123.30305575472968,"{'max_spin': '0.35694802', 'spin_buried_vol': '44.11769', 'ionization_energy': '0.07926956564188004', 'electron_affinity': '-0.4110275208950043', 'bde': '69.84085', 'bde_diff': '-3.9938965'}"
+CN=C(O)C#COC(C(N)=NN)=C1OON1[O],130.8496744866882,"{'max_spin': '0.54542315', 'spin_buried_vol': '26.474194', 'ionization_energy': '0.9283852577209473', 'electron_affinity': '-0.01698336750268936', 'bde': '69.005486', 'bde_diff': '10.429512'}"
+C#CC1=NC#COOC(=C=[C]O)N1N(O)N=O,101.03778600692749,"{'max_spin': '0.55423665', 'spin_buried_vol': '28.749619', 'ionization_energy': '0.7084832191467285', 'electron_affinity': '0.029362015426158905', 'bde': '86.41702', 'bde_diff': '-10.85247'}"
+C=C=CN(N)[O],124.49835751737866,"{'max_spin': '0.38935274', 'spin_buried_vol': '34.028053', 'ionization_energy': '0.48804372549057007', 'electron_affinity': '-0.5238438844680786', 'bde': '72.14161', 'bde_diff': '8.768929'}"
+C=NC(O)=C1C#C[C](ON=N)C=NC1(C)OC(C)=CC,155.13057988882065,"{'max_spin': '0.2810438', 'spin_buried_vol': '44.18277', 'ionization_energy': '0.7688733339309692', 'electron_affinity': '-0.057460151612758636', 'bde': '75.3717', 'bde_diff': '-1.8919983'}"
+NNC1=C(NO)N(O)C2=NC21N[O],90.5748485326767,"{'max_spin': '0.41050178', 'spin_buried_vol': '36.099937', 'ionization_energy': '-0.07564177364110947', 'electron_affinity': '-0.8306288123130798', 'bde': '69.99436', 'bde_diff': '-0.09448242'}"
+NNOC#C[N]OO,138.0135285428592,"{'max_spin': '0.47563204', 'spin_buried_vol': '31.190538', 'ionization_energy': '1.2004414796829224', 'electron_affinity': '0.005849666893482208', 'bde': '78.49283', 'bde_diff': '-1.6409454'}"
+CC(=C=c1on2c1=C(O)CC2O)C#C[NH],79.80579084157945,"{'max_spin': '0.3039253', 'spin_buried_vol': '41.73309', 'ionization_energy': '0.1965675801038742', 'electron_affinity': '-0.629637598991394', 'bde': '82.46161', 'bde_diff': '0.0'}"
+C=C(NN)C1=N[N]1,103.44035798311234,"{'max_spin': '0.4800876', 'spin_buried_vol': '27.444738', 'ionization_energy': '1.6398206949234009', 'electron_affinity': '-0.18104708194732666', 'bde': '72.210175', 'bde_diff': '2.142334'}"
+ON1C=CC#C[N]1,168.90073710680008,"{'max_spin': '0.31801936', 'spin_buried_vol': '35.28353', 'ionization_energy': '0.8061708211898804', 'electron_affinity': '-0.38783037662506104', 'bde': '69.9589', 'bde_diff': '0.49945068'}"
+C=CN(N[O])C1=C(O)N=N1,162.02789047999042,"{'max_spin': '0.28148556', 'spin_buried_vol': '31.7869', 'ionization_energy': '1.0155199766159058', 'electron_affinity': '-0.048089198768138885', 'bde': '72.82328', 'bde_diff': '-15.06041'}"
+N#CC1=C(O)N=CO[N]OC1,104.7073710560799,"{'max_spin': '0.49517623', 'spin_buried_vol': '31.021324', 'ionization_energy': '1.5104199647903442', 'electron_affinity': '-0.39107435941696167', 'bde': '76.8602', 'bde_diff': '3.1175232'}"
+C=C1C(C)=C2C3=C=C(C(=C=N[N]3)N2C#N)N1C1=NC#C1,130.5653505751065,"{'max_spin': '0.4423974', 'spin_buried_vol': '38.464077', 'ionization_energy': '1.1839359998703003', 'electron_affinity': '0.026262931525707245', 'bde': '85.21396', 'bde_diff': '0.46059418'}"
+C#CN1C#CON[N]O1,155.49490476506097,"{'max_spin': '0.5230063', 'spin_buried_vol': '34.40265', 'ionization_energy': '0.7407980561256409', 'electron_affinity': '-0.35013261437416077', 'bde': '76.13304', 'bde_diff': '-1.6857758'}"
+COC=C=C(N([O])O)N(O)N(C)N=N,148.86188097511018,"{'max_spin': '0.4381894', 'spin_buried_vol': '33.58518', 'ionization_energy': '0.6797707080841064', 'electron_affinity': '-0.3173002302646637', 'bde': '71.60638', 'bde_diff': '0.0'}"
+[NH]C(=CNO)N(O)O,77.5795876979828,"{'max_spin': '0.4837991', 'spin_buried_vol': '41.300068', 'ionization_energy': '-0.10991369932889938', 'electron_affinity': '-0.7644792199134827', 'bde': '80.54147', 'bde_diff': '-13.243988'}"
+N=NC=C1C#CN([O])OC1=NN,149.53385747330532,"{'max_spin': '0.37314793', 'spin_buried_vol': '25.987572', 'ionization_energy': '1.1555185317993164', 'electron_affinity': '-0.008879415690898895', 'bde': '76.68325', 'bde_diff': '-11.729378'}"
+CN(C1=CC#C1)N([O])O,102.76324685769421,"{'max_spin': '0.3224082', 'spin_buried_vol': '41.406', 'ionization_energy': '0.08331114798784256', 'electron_affinity': '-0.8231469988822937', 'bde': '72.66026', 'bde_diff': '0.0'}"
+NOC1(N(O)N(N)[O])C#CC1=O,140.03685774121965,"{'max_spin': '0.3638919', 'spin_buried_vol': '45.63709', 'ionization_energy': '1.0433310270309448', 'electron_affinity': '0.19911926984786987', 'bde': '73.89288', 'bde_diff': '-2.065506'}"
+[O]N(O)C=C1OO1,140.55597758293152,"{'max_spin': '0.36410964', 'spin_buried_vol': '33.76146', 'ionization_energy': '0.6994253993034363', 'electron_affinity': '-0.04308941215276718', 'bde': '69.37632', 'bde_diff': '0.0'}"
+C=C(N)N([O])OO,150.2266365289688,"{'max_spin': '0.45068723', 'spin_buried_vol': '33.210735', 'ionization_energy': '1.1808642148971558', 'electron_affinity': '-0.27893686294555664', 'bde': '69.62661', 'bde_diff': '17.576782'}"
+NN=C(O)N([O])n1c#c[nH][nH]o1,143.8908932209015,"{'max_spin': '0.37478292', 'spin_buried_vol': '37.63004', 'ionization_energy': '0.902447521686554', 'electron_affinity': '0.0647924467921257', 'bde': '69.05568', 'bde_diff': '-8.980942'}"
+CC1=C([N]O)C#C1,135.48235294648578,"{'max_spin': '0.3211905', 'spin_buried_vol': '39.55961', 'ionization_energy': '0.4951678514480591', 'electron_affinity': '-0.8068515658378601', 'bde': '71.279564', 'bde_diff': '-1.5784149'}"
+CCN=C(N=N)C(=N)C#CN([O])O,126.57052487134933,"{'max_spin': '0.3668158', 'spin_buried_vol': '26.126537', 'ionization_energy': '1.4651085138320923', 'electron_affinity': '0.14134207367897034', 'bde': '72.641716', 'bde_diff': '-4.8976974'}"
+NC#CC1=C(N2C#CC=C(O)[N]2)O1,149.03328354018075,"{'max_spin': '0.31815317', 'spin_buried_vol': '36.429264', 'ionization_energy': '0.705675482749939', 'electron_affinity': '-0.21043351292610168', 'bde': '68.48258', 'bde_diff': '1.9434052'}"
+[N]=CN(N)C#CN(O)N=O,88.72391355889181,"{'max_spin': '0.7923665', 'spin_buried_vol': '25.417833', 'ionization_energy': '1.2713145017623901', 'electron_affinity': '-0.33007654547691345', 'bde': '100.67134', 'bde_diff': '-22.299385'}"
+CC1[CH]C1=CO,80.57677904516459,"{'max_spin': '0.5181523', 'spin_buried_vol': '34.9246', 'ionization_energy': '0.03887959197163582', 'electron_affinity': '-1.0456784963607788', 'bde': '95.22262', 'bde_diff': '-16.506699'}"
+[O]N1C#COC1,149.52538590771812,"{'max_spin': '0.29773253', 'spin_buried_vol': '35.077423', 'ionization_energy': '0.9638164043426514', 'electron_affinity': '-0.5762104988098145', 'bde': '73.073906', 'bde_diff': '20.451591'}"
+CC(C#CO)=C([N]N)C1=c2c(=NN=O)ooc(c2=O)=N1,167.22692903876305,"{'max_spin': '0.19757171', 'spin_buried_vol': '52.105515', 'ionization_energy': '0.6805073022842407', 'electron_affinity': '-0.09537814557552338', 'bde': '75.52254', 'bde_diff': '-7.7531815'}"
+N#COC1(C(=C=NN=C[O])C=N)C2=C3C#CC4=C2C1=C43,92.10087344050407,"{'max_spin': '0.20763768', 'spin_buried_vol': '52.482758', 'ionization_energy': '1.3397374153137207', 'electron_affinity': '0.4732893407344818', 'bde': '90.87511', 'bde_diff': '0.1385727'}"
+CC1=C2C#CN(N([O])O)N=C12,110.80582949944903,"{'max_spin': '0.45154563', 'spin_buried_vol': '37.75449', 'ionization_energy': '1.1241328716278076', 'electron_affinity': '0.38131994009017944', 'bde': '74.43076', 'bde_diff': '0.0'}"
+C#CN=C=C1N(N=N)NC1(C#CCC)C(C)=N[O],97.95244812113899,"{'max_spin': '0.47492483', 'spin_buried_vol': '25.706388', 'ionization_energy': '1.0896514654159546', 'electron_affinity': '0.1668577492237091', 'bde': '82.96256', 'bde_diff': '-8.374535'}"
+CC[C]=C(C1=C(N)N1)N(O)O,63.664570808410645,"{'max_spin': '0.72688055', 'spin_buried_vol': '50.0086', 'ionization_energy': '-0.19229328632354736', 'electron_affinity': '-0.8254514932632446', 'bde': '110.31857', 'bde_diff': '-49.942123'}"
+[O]N(O)NC#CNO,116.03193254130227,"{'max_spin': '0.49346274', 'spin_buried_vol': '32.016438', 'ionization_energy': '0.46442723274230957', 'electron_affinity': '-0.061553530395030975', 'bde': '73.61059', 'bde_diff': '-4.3931427'}"
+CC#CN(C)[N]O,103.47889399528503,"{'max_spin': '0.58911955', 'spin_buried_vol': '32.93487', 'ionization_energy': '0.14900800585746765', 'electron_affinity': '-1.2611262798309326', 'bde': '76.21498', 'bde_diff': '-3.1072388'}"
+CC#CN(O)N([O])O,133.01699827398573,"{'max_spin': '0.4490978', 'spin_buried_vol': '37.15528', 'ionization_energy': '0.8064560890197754', 'electron_affinity': '0.14571166038513184', 'bde': '73.94887', 'bde_diff': '0.0'}"
+CC1=NNC2(n3c4nnc3=4)ON2O[N]NO1,119.19806921482086,"{'max_spin': '0.5810072', 'spin_buried_vol': '48.24843', 'ionization_energy': '0.3165884017944336', 'electron_affinity': '-0.11657054722309113', 'bde': '75.610886', 'bde_diff': '-1.1028442'}"
+C#C[N]N=NN,128.63955370017462,"{'max_spin': '0.4273928', 'spin_buried_vol': '30.530558', 'ionization_energy': '0.8525578379631042', 'electron_affinity': '-0.17780503630638123', 'bde': '82.339874', 'bde_diff': '2.7688522'}"
+[O]NC#CC(=O)O,100.6532792704446,"{'max_spin': '0.3883996', 'spin_buried_vol': '25.268932', 'ionization_energy': '2.1615684032440186', 'electron_affinity': '0.1318262815475464', 'bde': '71.978455', 'bde_diff': '4.498596'}"
+CO[C](C)C1=C(C#CO)C#CC2(C#CN2)O1,103.91206233842036,"{'max_spin': '0.3454357', 'spin_buried_vol': '34.194023', 'ionization_energy': '0.1714070439338684', 'electron_affinity': '-0.49692443013191223', 'bde': '76.89059', 'bde_diff': '-8.160927'}"
+CN=C(C#N)C1=NC(C(=NOC)O[C](O)NONO)=N1,102.67431762814522,"{'max_spin': '0.20255636', 'spin_buried_vol': '37.802135', 'ionization_energy': '-0.7218841314315796', 'electron_affinity': '-0.3245619833469391', 'bde': '94.00799', 'bde_diff': '-20.906586'}"
+NN1C#CN([O])OC1,135.63496847024985,"{'max_spin': '0.4510317', 'spin_buried_vol': '26.469353', 'ionization_energy': '1.2400486469268799', 'electron_affinity': '0.09725747257471085', 'bde': '76.17984', 'bde_diff': '3.8590546'}"
+N=C=CN[O],134.07812905311584,"{'max_spin': '0.38448787', 'spin_buried_vol': '27.746489', 'ionization_energy': '0.8216426372528076', 'electron_affinity': '-0.6114770174026489', 'bde': '69.146614', 'bde_diff': '-5.0895004'}"
+C=CC(N)C#CN([O])O,145.92105845042636,"{'max_spin': '0.40451086', 'spin_buried_vol': '30.19101', 'ionization_energy': '1.2144144773483276', 'electron_affinity': '-0.10128473490476608', 'bde': '72.105385', 'bde_diff': '-3.6363373'}"
+C=C1OC1=C[O],113.89607460158214,"{'max_spin': '0.5730243', 'spin_buried_vol': '37.026947', 'ionization_energy': '1.4978370666503906', 'electron_affinity': '0.1927248239517212', 'bde': '78.73577', 'bde_diff': '26.885101'}"
+NC#CN(N)N([O])O,115.71433788537979,"{'max_spin': '0.43067357', 'spin_buried_vol': '37.248016', 'ionization_energy': '0.3523043990135193', 'electron_affinity': '-0.15088361501693726', 'bde': '75.939', 'bde_diff': '0.0'}"
+NC1=N[C]2OC3=NN2C3=N1,75.79861152172089,"{'max_spin': '0.33718306', 'spin_buried_vol': '42.657764', 'ionization_energy': '-0.05243917927145958', 'electron_affinity': '-0.6488692164421082', 'bde': '88.732155', 'bde_diff': '17.504074'}"
+CC(O)(OON[NH])C(=C=C=C1OO1)N=NO,114.96437594720297,"{'max_spin': '0.40706167', 'spin_buried_vol': '29.48891', 'ionization_energy': '0.660516619682312', 'electron_affinity': '-0.6119862198829651', 'bde': '81.91278', 'bde_diff': '-6.5664825'}"
+C#CC12C(=NC#C[C](ON)N1OC)OC2=C1N=C1C=C,74.506795670305,"{'max_spin': '0.48036608', 'spin_buried_vol': '33.151176', 'ionization_energy': '0.20531165599822998', 'electron_affinity': '-0.5153335332870483', 'bde': '82.12885', 'bde_diff': '0.4929886'}"
+C#CN(NO)N(N)[O],141.59182000160217,"{'max_spin': '0.50428283', 'spin_buried_vol': '41.80596', 'ionization_energy': '0.7148228287696838', 'electron_affinity': '-0.0957626923918724', 'bde': '73.1468', 'bde_diff': '0.1954422'}"
+CN(O)N1C#CNNNC1=C=N[N]N,83.40622613579036,"{'max_spin': '0.38467148', 'spin_buried_vol': '27.069393', 'ionization_energy': '0.05958612635731697', 'electron_affinity': '-0.8351770639419556', 'bde': '76.841125', 'bde_diff': '-5.3303757'}"
+[O]NN1NOOC#CC1=C1C=N1,135.0408075962748,"{'max_spin': '0.35217026', 'spin_buried_vol': '38.390903', 'ionization_energy': '0.5144768953323364', 'electron_affinity': '-0.6147316694259644', 'bde': '73.62763', 'bde_diff': '-1.4992981'}"
+CN([O])C(C#N)(C#CN)ON,120.3012705019542,"{'max_spin': '0.49377766', 'spin_buried_vol': '36.257835', 'ionization_energy': '1.3780895471572876', 'electron_affinity': '-0.3570754826068878', 'bde': '71.722916', 'bde_diff': '10.888161'}"
+[CH2]C=CC(N=N)C1=C(C2C#C2)C#C1,99.38487410545349,"{'max_spin': '0.24099553', 'spin_buried_vol': '36.43465', 'ionization_energy': '0.2595605254173279', 'electron_affinity': '-1.0751612186431885', 'bde': '87.138374', 'bde_diff': '-23.411526'}"
+CC(=C=C=C(C#COC(C)(C)OO)C#CN([O])O)NN,148.71728450911385,"{'max_spin': '0.28044283', 'spin_buried_vol': '26.1524', 'ionization_energy': '0.8149473071098328', 'electron_affinity': '-0.1765316128730774', 'bde': '72.641716', 'bde_diff': '-3.0164871'}"
+C#CC12N=C1C(=NN)C2=N[N]O,117.50639885663988,"{'max_spin': '0.48561135', 'spin_buried_vol': '31.516619', 'ionization_energy': '0.8211905360221863', 'electron_affinity': '0.0037181302905082703', 'bde': '80.594574', 'bde_diff': '-9.912277'}"
+CN1C#CC(=C=C(N)[O])O1,128.32574823072977,"{'max_spin': '0.4729701', 'spin_buried_vol': '39.153576', 'ionization_energy': '0.5029929876327515', 'electron_affinity': '-0.2872788608074188', 'bde': '69.71833', 'bde_diff': '17.343414'}"
+[O]N(C#CN(O)O)NO,129.26322185993195,"{'max_spin': '0.40605232', 'spin_buried_vol': '29.487118', 'ionization_energy': '0.9735735058784485', 'electron_affinity': '0.12926527857780457', 'bde': '74.92167', 'bde_diff': '-3.0651855'}"
+[N]=C=C1N=C1N,150.79024339573724,"{'max_spin': '0.3830261', 'spin_buried_vol': '34.71963', 'ionization_energy': '0.6192911267280579', 'electron_affinity': '-0.5212621092796326', 'bde': '69.304016', 'bde_diff': '23.90512'}"
+NC(=C=C(N)NO)[N]O,129.10547561304912,"{'max_spin': '0.5236794', 'spin_buried_vol': '32.60735', 'ionization_energy': '0.9208724498748779', 'electron_affinity': '-0.5312147736549377', 'bde': '79.72626', 'bde_diff': '-10.441444'}"
+[O]N(O)C#CONO,145.43501409888268,"{'max_spin': '0.42548513', 'spin_buried_vol': '29.81161', 'ionization_energy': '1.1480803489685059', 'electron_affinity': '0.08614424616098404', 'bde': '72.02842', 'bde_diff': '0.0'}"
+NNC=CN[O],113.95872404532773,"{'max_spin': '0.26862186', 'spin_buried_vol': '29.105034', 'ionization_energy': '0.08456019312143326', 'electron_affinity': '-1.0160977840423584', 'bde': '67.70384', 'bde_diff': '-0.6183014'}"
+CN([O])N=NC1=C=NN1N=O,121.25064429215021,"{'max_spin': '0.6999802', 'spin_buried_vol': '30.947311', 'ionization_energy': '1.3138447999954224', 'electron_affinity': '0.010602988302707672', 'bde': '74.445', 'bde_diff': '16.684723'}"
+CC#COC1=C(C#CN([O])C(C)C(N)=CO)C#COO1,160.8309979183333,"{'max_spin': '0.36012104', 'spin_buried_vol': '36.301105', 'ionization_energy': '1.1529978513717651', 'electron_affinity': '-0.07332690805196762', 'bde': '71.73585', 'bde_diff': '-3.8997803'}"
+CNOC(=NC#N)N(C#CC(C)C#COC)N([O])C=O,112.85905343294144,"{'max_spin': '0.49094233', 'spin_buried_vol': '37.40617', 'ionization_energy': '1.726043462753296', 'electron_affinity': '0.4043259918689728', 'bde': '76.17996', 'bde_diff': '-0.22299957'}"
+[O]N1C#CC2(O)NOC2=C1,118.74505423648016,"{'max_spin': '0.3758339', 'spin_buried_vol': '40.505806', 'ionization_energy': '1.3016142845153809', 'electron_affinity': '0.2721889317035675', 'bde': '66.97873', 'bde_diff': '11.449226'}"
+C=CN1C2C=C(C#CC=C[NH])N=C3C#CC=C3C#CN21,126.24801391363145,"{'max_spin': '0.27031758', 'spin_buried_vol': '34.96245', 'ionization_energy': '1.3681106567382812', 'electron_affinity': '0.0013592615723609924', 'bde': '82.05295', 'bde_diff': '0.0'}"
+CN([O])N=N,154.2075286933354,"{'max_spin': '0.4464153', 'spin_buried_vol': '31.576254', 'ionization_energy': '1.1304476261138916', 'electron_affinity': '-0.16660428047180176', 'bde': '72.9856', 'bde_diff': '1.3933334'}"
+[O]C1=C2C#CC1=C2,110.63553185122353,"{'max_spin': '0.36803013', 'spin_buried_vol': '36.24009', 'ionization_energy': '1.4169450998306274', 'electron_affinity': '0.15056180953979492', 'bde': '52.863945', 'bde_diff': '56.561554'}"
+CNN([O])N(O)C#CN,120.9120512008667,"{'max_spin': '0.47064948', 'spin_buried_vol': '36.95078', 'ionization_energy': '0.4532749652862549', 'electron_affinity': '-0.207292377948761', 'bde': '74.206566', 'bde_diff': '-0.010482788'}"
+NNC1=NC(N[O])=C1NCO,104.27146389654703,"{'max_spin': '0.29045615', 'spin_buried_vol': '34.15817', 'ionization_energy': '0.35660362243652344', 'electron_affinity': '-0.6140456199645996', 'bde': '69.830894', 'bde_diff': '-13.013992'}"
+C#CN([O])NOC=C,125.27740705013277,"{'max_spin': '0.5224078', 'spin_buried_vol': '29.509266', 'ionization_energy': '1.5155004262924194', 'electron_affinity': '0.07610592991113663', 'bde': '77.49639', 'bde_diff': '3.2942123'}"
+C#CC1=C(OC)C2(C([NH])=O)C3=C4ON(C#COO3)C12O4,93.85368299484253,"{'max_spin': '0.2697184', 'spin_buried_vol': '57.339603', 'ionization_energy': '1.5970206260681152', 'electron_affinity': '0.9763411283493042', 'bde': '114.152084', 'bde_diff': '-15.907265'}"
+C[N]C1=NC#C1,121.75342908927371,"{'max_spin': '0.5243189', 'spin_buried_vol': '29.244137', 'ionization_energy': '1.1418977975845337', 'electron_affinity': '-0.022028513252735138', 'bde': '86.53592', 'bde_diff': '5.445732'}"
+CC=NN[O],138.99625406094958,"{'max_spin': '0.41514346', 'spin_buried_vol': '27.64026', 'ionization_energy': '0.8814607262611389', 'electron_affinity': '-0.5502771139144897', 'bde': '71.18187', 'bde_diff': '9.15136'}"
+NC1=C=C2C3C4=CC35N[CH]OC2(O5)C2(C#C2)C4=N1,65.69659519195557,"{'max_spin': '0.44946432', 'spin_buried_vol': '38.16981', 'ionization_energy': '-0.42564675211906433', 'electron_affinity': '-0.9493269324302673', 'bde': '93.62757', 'bde_diff': '-2.9641037'}"
+CON(NON)N1C#C[C](O)C=NN1,102.30339798757008,"{'max_spin': '0.2574046', 'spin_buried_vol': '37.948296', 'ionization_energy': '0.24103158712387085', 'electron_affinity': '-0.6630715131759644', 'bde': '71.61184', 'bde_diff': '6.7366104'}"
+[O]N1NC(=C=O)N1,138.6978859049933,"{'max_spin': '0.59534407', 'spin_buried_vol': '24.345238', 'ionization_energy': '0.9242601990699768', 'electron_affinity': '-0.13752508163452148', 'bde': '74.768745', 'bde_diff': '-2.5096207'}"
+C=C(C)C#CC(=NN)N([O])O,164.77826871190751,"{'max_spin': '0.29585534', 'spin_buried_vol': '37.216103', 'ionization_energy': '0.6619793772697449', 'electron_affinity': '-0.40600475668907166', 'bde': '66.07312', 'bde_diff': '0.0'}"
+CNC(=N)N(N[O])NN1C#CC(CON)=C=C(N)OO1,127.93042118208749,"{'max_spin': '0.33233407', 'spin_buried_vol': '39.714024', 'ionization_energy': '0.4520999491214752', 'electron_affinity': '-0.40699100494384766', 'bde': '70.22002', 'bde_diff': '8.918999'}"
+NN1[N]OON(C2=NC#C2)c2noc1c2ONO,135.2355986067227,"{'max_spin': '0.45054576', 'spin_buried_vol': '36.220043', 'ionization_energy': '0.5533771514892578', 'electron_affinity': '-0.5856439471244812', 'bde': '71.05021', 'bde_diff': '2.419899'}"
+CN1[N]OC2=CC(=C2N=N)C#CN(O)N1,95.40886825323105,"{'max_spin': '0.31655934', 'spin_buried_vol': '36.236835', 'ionization_energy': '0.22916710376739502', 'electron_affinity': '-0.6277668476104736', 'bde': '72.81468', 'bde_diff': '-10.594524'}"
+N=C=C=CN(N)[O],162.32027017218726,"{'max_spin': '0.4216122', 'spin_buried_vol': '34.311844', 'ionization_energy': '0.7708593010902405', 'electron_affinity': '-0.3373050391674042', 'bde': '74.21043', 'bde_diff': '2.394081'}"
+N=C1C#CC2=C=C3O[N]OC2=C13,97.92055881023407,"{'max_spin': '0.8576532', 'spin_buried_vol': '40.80322', 'ionization_energy': '1.6045039892196655', 'electron_affinity': '0.4235158860683441', 'bde': '75.414276', 'bde_diff': '20.535294'}"
+[O]N(O)N(O)C12CC=C1O2,148.41345304250717,"{'max_spin': '0.37074354', 'spin_buried_vol': '41.95063', 'ionization_energy': '0.628072202205658', 'electron_affinity': '-0.049060605466365814', 'bde': '72.92922', 'bde_diff': '-1.5470581'}"
+N#CC1=NOOC2(C#CC3=C(N4C#C4)OC1O3)C[CH]O2,95.78791975975037,"{'max_spin': '0.28893673', 'spin_buried_vol': '35.234756', 'ionization_energy': '0.2773030698299408', 'electron_affinity': '-0.9421773552894592', 'bde': '96.80682', 'bde_diff': '-8.210541'}"
+CCc1[nH]on([O])[nH]c1O,88.77090241227832,"{'max_spin': '0.502341', 'spin_buried_vol': '25.547352', 'ionization_energy': '1.0446730852127075', 'electron_affinity': '0.1921544075012207', 'bde': '84.90037', 'bde_diff': '-19.966103'}"
+C#CC=CN[O],97.78709705386842,"{'max_spin': '0.3623636', 'spin_buried_vol': '21.378956', 'ionization_energy': '1.3297767639160156', 'electron_affinity': '-0.46065545082092285', 'bde': '70.98991', 'bde_diff': '-3.5157852'}"
+C=CC(C#CO)=C(N)NN=[N],79.72731134934084,"{'max_spin': '0.7957776', 'spin_buried_vol': '20.257742', 'ionization_energy': '0.09051255136728287', 'electron_affinity': '-1.4997419118881226', 'bde': '74.09743', 'bde_diff': '-6.256859'}"
+C=C[N]NN(C#COC)N=CN=O,134.9937152011054,"{'max_spin': '0.5210164', 'spin_buried_vol': '24.8629', 'ionization_energy': '0.8628277778625488', 'electron_affinity': '-0.14795124530792236', 'bde': '77.3262', 'bde_diff': '-0.36824036'}"
+CC1=C=C=C(NO)N(N[O])N1NNO,105.2690155506134,"{'max_spin': '0.31825387', 'spin_buried_vol': '46.18171', 'ionization_energy': '-0.0535639189183712', 'electron_affinity': '-0.6500458121299744', 'bde': '72.33666', 'bde_diff': '-1.5626678'}"
+C[N]C(N)=C=C=C=C(C#N)C(=N)NO,120.7805616259575,"{'max_spin': '0.49486843', 'spin_buried_vol': '39.27034', 'ionization_energy': '1.3873933553695679', 'electron_affinity': '-0.10083722323179245', 'bde': '81.665695', 'bde_diff': '-6.840927'}"
+C[CH]N(N)C#CN(C)O,53.79395639896393,"{'max_spin': '0.6707322', 'spin_buried_vol': '37.330566', 'ionization_energy': '-0.8063270449638367', 'electron_affinity': '-1.6864304542541504', 'bde': '91.69239', 'bde_diff': '-21.485367'}"
+CN=C=C1N=C2C=C(O2)N1N(NO)N([O])C=N,142.45841908454895,"{'max_spin': '0.4020933', 'spin_buried_vol': '37.563084', 'ionization_energy': '0.623844563961029', 'electron_affinity': '-0.06550503522157669', 'bde': '74.50848', 'bde_diff': '-0.9448242'}"
+CC#C[N]OO,109.23710084812981,"{'max_spin': '0.49985453', 'spin_buried_vol': '31.12678', 'ionization_energy': '1.6539829969406128', 'electron_affinity': '-0.13372188806533813', 'bde': '74.850845', 'bde_diff': '12.727104'}"
+C#CN(C#CC#CC(OO)OC[NH])OC#N,59.820738196372986,"{'max_spin': '0.85009223', 'spin_buried_vol': '27.32535', 'ionization_energy': '2.1136014461517334', 'electron_affinity': '-0.17908301949501038', 'bde': '104.24324', 'bde_diff': '-22.56791'}"
+N=C=CN([O])O,135.97126305954797,"{'max_spin': '0.4299473', 'spin_buried_vol': '32.524155', 'ionization_energy': '0.6161484122276306', 'electron_affinity': '-0.2514047622680664', 'bde': '68.87443', 'bde_diff': '-1.2469711'}"
+OC=C=C1C#CC#C[N]C2=C1C#C2,127.78740054368973,"{'max_spin': '0.37313583', 'spin_buried_vol': '40.123898', 'ionization_energy': '1.3482011556625366', 'electron_affinity': '0.2446058690547943', 'bde': '68.895515', 'bde_diff': '12.724426'}"
+[C]1=CC2=C=C3C#CNC(=C2NO3)C1,102.6999721101352,"{'max_spin': '0.47632608', 'spin_buried_vol': '44.11596', 'ionization_energy': '0.45281073451042175', 'electron_affinity': '-0.6634481549263', 'bde': '109.93355', 'bde_diff': '-47.909286'}"
+[CH2]OCNC#CC(=C=NC#CC(=N)N)C1(C)CC1C,67.498082280159,"{'max_spin': '0.66184324', 'spin_buried_vol': '25.590244', 'ionization_energy': '0.0695355013012886', 'electron_affinity': '-1.2051419019699097', 'bde': '97.11257', 'bde_diff': '-14.334671'}"
+N=C=C=NC(=C=N)N(N)[O],109.94151524135044,"{'max_spin': '0.40941474', 'spin_buried_vol': '38.714714', 'ionization_energy': '0.39305442571640015', 'electron_affinity': '-0.47054407000541687', 'bde': '70.027916', 'bde_diff': '-3.6574402'}"
+C#CC12[C]=C=C1C1(C2=O)C2=NC3=NOC32C2=NC13N=C23,81.10638403892517,"{'max_spin': '0.667596', 'spin_buried_vol': '39.486183', 'ionization_energy': '1.8343924283981323', 'electron_affinity': '0.430693119764328', 'bde': '111.05013', 'bde_diff': '20.060326'}"
+[O]N(NO)NC#CCOO,142.06224170114314,"{'max_spin': '0.47172242', 'spin_buried_vol': '34.86992', 'ionization_energy': '0.9458101391792297', 'electron_affinity': '0.008544661104679108', 'bde': '71.37878', 'bde_diff': '-1.0597687'}"
+[O]N1C=C2C3=C4OC31N1N=CC241,160.85143048848423,"{'max_spin': '0.30135477', 'spin_buried_vol': '34.51292', 'ionization_energy': '1.0862761735916138', 'electron_affinity': '0.046875014901161194', 'bde': '66.14312', 'bde_diff': '41.62005'}"
+C#CON(C#C)[N]N,109.49601411819458,"{'max_spin': '0.5043447', 'spin_buried_vol': '34.71325', 'ionization_energy': '0.2653331458568573', 'electron_affinity': '-0.8697762489318848', 'bde': '76.64078', 'bde_diff': '3.2298584'}"
+NN([O])C1=NN=C1,168.9173828278269,"{'max_spin': '0.2951556', 'spin_buried_vol': '36.058235', 'ionization_energy': '0.9951632618904114', 'electron_affinity': '-0.40557533502578735', 'bde': '72.7221', 'bde_diff': '8.784096'}"
+COC#CN([O])OC,166.80433654785156,"{'max_spin': '0.3977127', 'spin_buried_vol': '36.689972', 'ionization_energy': '0.9844714999198914', 'electron_affinity': '-0.1717495322227478', 'bde': '74.03837', 'bde_diff': '24.234497'}"
+C#CN([O])N(N)O,149.653441665428,"{'max_spin': '0.4988738', 'spin_buried_vol': '31.65728', 'ionization_energy': '1.108434796333313', 'electron_affinity': '0.03256138414144516', 'bde': '75.25109', 'bde_diff': '-1.2150421'}"
+CC(O)=C([O])C(=C=O)C#COC(C)=C(O)O,145.13586945193154,"{'max_spin': '0.47309905', 'spin_buried_vol': '44.48172', 'ionization_energy': '0.5551091432571411', 'electron_affinity': '-0.444156676530838', 'bde': '74.37383', 'bde_diff': '-8.829201'}"
+CC12ON(N)C1[N]C=NOON2C(=C=O)N=NC1=NN1,135.116430912699,"{'max_spin': '0.24187583', 'spin_buried_vol': '32.063053', 'ionization_energy': '1.1752930879592896', 'electron_affinity': '-0.0892685279250145', 'bde': '85.90871', 'bde_diff': '-12.885513'}"
+C=C(N)C1(C#N)OOON1[O],115.9119445681572,"{'max_spin': '0.38311478', 'spin_buried_vol': '34.529415', 'ionization_energy': '1.8433910608291626', 'electron_affinity': '0.3116428256034851', 'bde': '72.11656', 'bde_diff': '21.161919'}"
+[O]N=NC#CNNO,63.852374170507716,"{'max_spin': '0.48894998', 'spin_buried_vol': '24.42956', 'ionization_energy': '1.4696590900421143', 'electron_affinity': '0.5852998495101929', 'bde': '79.663895', 'bde_diff': '-12.9921875'}"
+N=NNC(=N[O])C1=C(CO)OC(=O)N=C=C1,77.44468629360199,"{'max_spin': '0.5135221', 'spin_buried_vol': '29.767036', 'ionization_energy': '1.305306077003479', 'electron_affinity': '0.31893813610076904', 'bde': '80.3741', 'bde_diff': '-11.148872'}"
+C=CN(C)OON[N]C#CN,102.79103454521723,"{'max_spin': '0.46284258', 'spin_buried_vol': '35.263107', 'ionization_energy': '0.3981269299983978', 'electron_affinity': '-0.5777072310447693', 'bde': '68.90155', 'bde_diff': '8.0221405'}"
+C#CC#CN1NN(C(=[N])N)N(C)C=C2C(=C)N21,70.88052954844066,"{'max_spin': '0.5673682', 'spin_buried_vol': '31.145227', 'ionization_energy': '0.12416539341211319', 'electron_affinity': '-0.4476986825466156', 'bde': '100.84827', 'bde_diff': '-24.468498'}"
+NNNC#CN([O])O,133.10641998052597,"{'max_spin': '0.43443635', 'spin_buried_vol': '29.828238', 'ionization_energy': '0.6353253722190857', 'electron_affinity': '-0.18602651357650757', 'bde': '71.99642', 'bde_diff': '-3.1920319'}"
+CC(O)=C(O)NN[O],118.30871672289712,"{'max_spin': '0.5163528', 'spin_buried_vol': '31.543558', 'ionization_energy': '0.5007727742195129', 'electron_affinity': '-0.6978368163108826', 'bde': '71.79542', 'bde_diff': '-9.960163'}"
+CC1(N=O)C2=C=C3C4=NN3N=NC21C(=C([O])OO)N=N4,127.15759211778641,"{'max_spin': '0.18688402', 'spin_buried_vol': '54.809326', 'ionization_energy': '2.035595655441284', 'electron_affinity': '0.8135299682617188', 'bde': '58.451324', 'bde_diff': '27.33355'}"
+C=CN(C#CNN)N([O])O,118.16231048107147,"{'max_spin': '0.4255038', 'spin_buried_vol': '39.4375', 'ionization_energy': '0.37131667137145996', 'electron_affinity': '-0.19127288460731506', 'bde': '75.039665', 'bde_diff': '-3.8356857'}"
+NC(=C=O)OC#CN([O])O,140.0990389415196,"{'max_spin': '0.4252193', 'spin_buried_vol': '29.66673', 'ionization_energy': '0.7380269765853882', 'electron_affinity': '-0.20777690410614014', 'bde': '72.02842', 'bde_diff': '0.0'}"
+CCC#CN(C)[O],130.18486797809598,"{'max_spin': '0.37212676', 'spin_buried_vol': '33.906937', 'ionization_energy': '1.1698378324508667', 'electron_affinity': '-0.5190355777740479', 'bde': '70.855705', 'bde_diff': '15.370102'}"
+C=CCC#CN([O])O,149.85707842452183,"{'max_spin': '0.42491975', 'spin_buried_vol': '29.907766', 'ionization_energy': '1.1655105352401733', 'electron_affinity': '-0.08002390712499619', 'bde': '72.01888', 'bde_diff': '0.0'}"
+C#CN(O)C([N]O)=C(NN)OO,100.26897233724594,"{'max_spin': '0.32183483', 'spin_buried_vol': '41.360714', 'ionization_energy': '-0.17589303851127625', 'electron_affinity': '-0.7139668464660645', 'bde': '72.6447', 'bde_diff': '-7.5195694'}"
+[O]NNC#CN(O)O,146.56176363570347,"{'max_spin': '0.49307963', 'spin_buried_vol': '27.68133', 'ionization_energy': '0.6729878783226013', 'electron_affinity': '-0.44284746050834656', 'bde': '72.29381', 'bde_diff': '-1.1195831'}"
+C=CC(=C[N]O)NN,103.00328405414308,"{'max_spin': '0.2958985', 'spin_buried_vol': '47.970043', 'ionization_energy': '-0.2284679114818573', 'electron_affinity': '-1.1320345401763916', 'bde': '61.376083', 'bde_diff': '7.0511627'}"
+C=C(O)C1=CC1[N]O,94.26532156978337,"{'max_spin': '0.6310361', 'spin_buried_vol': '33.321278', 'ionization_energy': '0.4198128283023834', 'electron_affinity': '-1.0913978815078735', 'bde': '79.710045', 'bde_diff': '-8.04303'}"
+N[N]c1nc#cn1N,117.33495408296585,"{'max_spin': '0.3333772', 'spin_buried_vol': '34.003815', 'ionization_energy': '0.21642661094665527', 'electron_affinity': '-0.9486811757087708', 'bde': '69.74437', 'bde_diff': '12.000999'}"
+CN([O])C#CN(O)N(C)O,162.89517880337579,"{'max_spin': '0.3560147', 'spin_buried_vol': '34.064148', 'ionization_energy': '0.9015775918960571', 'electron_affinity': '-0.4147701859474182', 'bde': '70.20701', 'bde_diff': '2.0357208'}"
+CC1=NN([O])C#CO1,111.91209280490875,"{'max_spin': '0.2857477', 'spin_buried_vol': '26.199478', 'ionization_energy': '1.838807225227356', 'electron_affinity': '0.41135022044181824', 'bde': '73.06547', 'bde_diff': '16.131271'}"
+N#CC#CC1(NNN)C(=CN([C]=O)ON)N=C1NNO,89.05920737981796,"{'max_spin': '0.4495044', 'spin_buried_vol': '36.534428', 'ionization_energy': '0.3113785684108734', 'electron_affinity': '-0.3450029790401459', 'bde': '94.265816', 'bde_diff': '-23.5915'}"
+C=C(O)N(CO)NC#CCON[O],134.8814864073481,"{'max_spin': '0.47787508', 'spin_buried_vol': '27.516703', 'ionization_energy': '0.8310836553573608', 'electron_affinity': '-0.5582536458969116', 'bde': '72.97282', 'bde_diff': '2.6002274'}"
+NN([O])OC#CC1=NN1,149.23550795870167,"{'max_spin': '0.47995877', 'spin_buried_vol': '32.481323', 'ionization_energy': '0.9916529655456543', 'electron_affinity': '-0.03870018571615219', 'bde': '75.38409', 'bde_diff': '-4.5390015'}"
+CN1[CH]C=N1,54.618032574653625,"{'max_spin': '0.5737843', 'spin_buried_vol': '33.307247', 'ionization_energy': '-0.5104076862335205', 'electron_affinity': '-1.136680245399475', 'bde': '85.845406', 'bde_diff': '0.0'}"
+C#CN([O])OC(=C)N,134.76511949300766,"{'max_spin': '0.4572871', 'spin_buried_vol': '32.629475', 'ionization_energy': '1.3928539752960205', 'electron_affinity': '0.01912125200033188', 'bde': '75.737564', 'bde_diff': '12.957153'}"
+[O]NC(=O)NO,99.30880683660507,"{'max_spin': '0.4898229', 'spin_buried_vol': '23.799952', 'ionization_energy': '2.175074815750122', 'electron_affinity': '-0.08697070181369781', 'bde': '72.165184', 'bde_diff': '0.0'}"
+CNN([O])O,107.19332158565521,"{'max_spin': '0.51935226', 'spin_buried_vol': '33.160934', 'ionization_energy': '0.29118332266807556', 'electron_affinity': '-0.23934566974639893', 'bde': '72.349686', 'bde_diff': '0.0'}"
+[NH]C1C=NN(N)N(O)N2C#COC=C12,46.22911792142051,"{'max_spin': '0.8122601', 'spin_buried_vol': '31.963581', 'ionization_energy': '1.4085469245910645', 'electron_affinity': '-0.5711336135864258', 'bde': '101.53363', 'bde_diff': '-36.765617'}"
+CC(C)(O)ON([O])C#N,111.87770716633116,"{'max_spin': '0.43864462', 'spin_buried_vol': '35.18958', 'ionization_energy': '1.7039018869400024', 'electron_affinity': '0.23335134983062744', 'bde': '79.41501', 'bde_diff': '22.87397'}"
+CC=C=C(N)N([O])N=O,106.79837048053741,"{'max_spin': '0.5064158', 'spin_buried_vol': '32.11916', 'ionization_energy': '1.4941556453704834', 'electron_affinity': '0.32646316289901733', 'bde': '75.70051', 'bde_diff': '3.0556946'}"
+[CH]=C=C(N)C#CN(O)NO,70.62598246335985,"{'max_spin': '0.2879974', 'spin_buried_vol': '28.615711', 'ionization_energy': '-0.09091752022504807', 'electron_affinity': '-0.8967804908752441', 'bde': '81.62396', 'bde_diff': '-9.187721'}"
+CN(O)[N]C#CNN,97.22571974992752,"{'max_spin': '0.32597312', 'spin_buried_vol': '38.524376', 'ionization_energy': '-0.012812282890081406', 'electron_affinity': '-0.7786191701889038', 'bde': '68.08037', 'bde_diff': '1.4186096'}"
+C=C1N=C[N]O1,83.25194592986789,"{'max_spin': '0.42641807', 'spin_buried_vol': '26.998749', 'ionization_energy': '2.212379217147827', 'electron_affinity': '0.2926417291164398', 'bde': '68.571', 'bde_diff': '42.933403'}"
+NNN=C(C#CN([O])n1c#cc(=O)o1)C(C=C=O)=CO,127.34481245279314,"{'max_spin': '0.38166496', 'spin_buried_vol': '31.749077', 'ionization_energy': '0.905491828918457', 'electron_affinity': '0.043857358396053314', 'bde': '79.41894', 'bde_diff': '-4.7788773'}"
+N#CNC(C(=O)N=O)=C1[N]N1,129.69068453993117,"{'max_spin': '0.3723317', 'spin_buried_vol': '29.628765', 'ionization_energy': '1.6295050382614136', 'electron_affinity': '0.1423339545726776', 'bde': '69.50556', 'bde_diff': '0.0'}"
+COC(=O)NN([O])CC=N,143.8776707138334,"{'max_spin': '0.5347311', 'spin_buried_vol': '35.89475', 'ionization_energy': '1.2259515523910522', 'electron_affinity': '-0.1973748803138733', 'bde': '72.184235', 'bde_diff': '12.421997'}"
+CC#CN([O])N(N)O,144.4023164787463,"{'max_spin': '0.38843486', 'spin_buried_vol': '31.827736', 'ionization_energy': '0.9133658409118652', 'electron_affinity': '-0.035266511142253876', 'bde': '75.77098', 'bde_diff': '-2.1601868'}"
+CC(O)=C[N]O,95.49813987527574,"{'max_spin': '0.3744124', 'spin_buried_vol': '30.75873', 'ionization_energy': '0.34873709082603455', 'electron_affinity': '-1.3889693021774292', 'bde': '67.062775', 'bde_diff': '0.77801514'}"
+C=C(N)ON(NO)C(=[N])N,92.14578521251676,"{'max_spin': '0.8308985', 'spin_buried_vol': '34.98889', 'ionization_energy': '1.305668830871582', 'electron_affinity': '-0.30077868700027466', 'bde': '104.6925', 'bde_diff': '-32.748985'}"
+CC=C=C=N[O],88.07363765580317,"{'max_spin': '0.47916546', 'spin_buried_vol': '19.083605', 'ionization_energy': '1.4835631847381592', 'electron_affinity': '0.2938706576824188', 'bde': '79.19843', 'bde_diff': '1.2392654'}"
+N=C=C1OC12[N]C(=C(N)O)N2ON,111.46824381181173,"{'max_spin': '0.53853834', 'spin_buried_vol': '40.834236', 'ionization_energy': '0.2550336718559265', 'electron_affinity': '-0.40609803795814514', 'bde': '68.575066', 'bde_diff': '-10.938049'}"
+C#CC(=C(N)ON=N[O])N1OOC2(C(=O)O)C#CC1=N2,115.67259752750397,"{'max_spin': '0.5834281', 'spin_buried_vol': '44.844', 'ionization_energy': '0.8770754933357239', 'electron_affinity': '0.00995584949851036', 'bde': '85.85881', 'bde_diff': '1.821106'}"
+CN(O)N([O])C#N,90.84228414297105,"{'max_spin': '0.48461607', 'spin_buried_vol': '32.6179', 'ionization_energy': '1.8091098070144653', 'electron_affinity': '0.4726458489894867', 'bde': '81.34528', 'bde_diff': '-9.074188'}"
+C=C(C)N([O])NN,117.09178837708063,"{'max_spin': '0.42659277', 'spin_buried_vol': '34.76891', 'ionization_energy': '0.4218777120113373', 'electron_affinity': '-0.6903347373008728', 'bde': '70.550026', 'bde_diff': '4.0902176'}"
+C=C=C(N[O])NO,107.02202173641749,"{'max_spin': '0.43355846', 'spin_buried_vol': '32.925457', 'ionization_energy': '1.1786495447158813', 'electron_affinity': '-0.5994028449058533', 'bde': '69.83112', 'bde_diff': '0.0'}"
+CC1=NC2=CC([NH])C#CC3=NC(C)C(=C=C1C#CO2)O3,64.39669609069824,"{'max_spin': '0.7834854', 'spin_buried_vol': '28.570967', 'ionization_energy': '2.086988925933838', 'electron_affinity': '-0.2294723093509674', 'bde': '101.41845', 'bde_diff': '-33.424812'}"
+CC=C([O])C12N=C1O2,105.91484582424165,"{'max_spin': '0.599737', 'spin_buried_vol': '40.158115', 'ionization_energy': '1.7065435647964478', 'electron_affinity': '0.3390490412712097', 'bde': '77.80171', 'bde_diff': '5.728752'}"
+NN(O)C#CN[O],138.82873576028004,"{'max_spin': '0.41106284', 'spin_buried_vol': '25.840887', 'ionization_energy': '1.2369507551193237', 'electron_affinity': '-0.19973769783973694', 'bde': '71.07913', 'bde_diff': '0.39144897'}"
+CCC#CC(=O)C1=N[N]1,89.31525286606379,"{'max_spin': '0.46939012', 'spin_buried_vol': '27.422903', 'ionization_energy': '2.169058084487915', 'electron_affinity': '0.4491020739078522', 'bde': '71.052155', 'bde_diff': '14.718506'}"
+[CH]=C=CN=C1NN1,88.80798311744417,"{'max_spin': '0.5140806', 'spin_buried_vol': '34.350143', 'ionization_energy': '0.4315107762813568', 'electron_affinity': '-0.7194733619689941', 'bde': '83.36796', 'bde_diff': '-12.689461'}"
+C=C=CC=C=C=NN[O],149.67154550552368,"{'max_spin': '0.41886783', 'spin_buried_vol': '20.614937', 'ionization_energy': '0.9635694026947021', 'electron_affinity': '-0.36771827936172485', 'bde': '71.21354', 'bde_diff': '7.987419'}"
+NON(C#COC(N)(O)CO)N[O],136.108933031559,"{'max_spin': '0.46804032', 'spin_buried_vol': '27.798637', 'ionization_energy': '1.2540184259414673', 'electron_affinity': '-0.12689897418022156', 'bde': '72.981865', 'bde_diff': '5.282234'}"
+[NH]N(N)C1=C=C2N=NC2(O)O1,100.75890871456693,"{'max_spin': '0.70486987', 'spin_buried_vol': '47.105965', 'ionization_energy': '0.40593385696411133', 'electron_affinity': '-0.7199998497962952', 'bde': '80.273346', 'bde_diff': '0.0'}"
+CN=N[N]C#COC(=CON)C(=O)O,107.81974797376566,"{'max_spin': '0.38863298', 'spin_buried_vol': '31.043983', 'ionization_energy': '0.8246510028839111', 'electron_affinity': '0.1187308058142662', 'bde': '85.7325', 'bde_diff': '-1.1047516'}"
+C=NNN1C2=C1C1(N)C=C=NC(=N)C3=C2[C](N=N)C3=N1,104.66323821885246,"{'max_spin': '0.46729204', 'spin_buried_vol': '45.550663', 'ionization_energy': '0.45312032103538513', 'electron_affinity': '0.0778675451874733', 'bde': '85.952156', 'bde_diff': '-21.831787'}"
+[O]N(O)C=C1C=C2C#CC21,95.73958456090517,"{'max_spin': '0.28375146', 'spin_buried_vol': '34.601227', 'ionization_energy': '0.16308580338954926', 'electron_affinity': '-0.7232895493507385', 'bde': '68.20032', 'bde_diff': '0.0'}"
+N[N]C#CNC=O,112.49537518194742,"{'max_spin': '0.3679459', 'spin_buried_vol': '22.426493', 'ionization_energy': '0.462350994348526', 'electron_affinity': '-0.76373690366745', 'bde': '69.90895', 'bde_diff': '12.101646'}"
+C[N]C=c1c#cn(N(C)NC)n2c(c#c[nH]o1)=C2CO,162.4960622191429,"{'max_spin': '0.35450152', 'spin_buried_vol': '55.221138', 'ionization_energy': '0.6700099110603333', 'electron_affinity': '-0.0009423419833183289', 'bde': '74.147766', 'bde_diff': '2.6572876'}"
+COC=C1ON(C)C2=CN(N(C#CO)OC=NC2)N1[O],118.3008731007576,"{'max_spin': '0.30562243', 'spin_buried_vol': '51.691566', 'ionization_energy': '0.24058681726455688', 'electron_affinity': '-0.7070571780204773', 'bde': '72.08987', 'bde_diff': '-4.977585'}"
+C=C1N=C2C(=C3NN(C#N)N3ON(N)[C]1C)N2N=CC,70.88061326742174,"{'max_spin': '0.41704777', 'spin_buried_vol': '32.406162', 'ionization_energy': '-0.38292887806892395', 'electron_affinity': '-1.081433892250061', 'bde': '80.846176', 'bde_diff': '-9.435181'}"
+CC(O)(O)C(=C=O)N=C(C#CO[N]CN)C(=O)C#CN,119.06610626833779,"{'max_spin': '0.7544827', 'spin_buried_vol': '34.98491', 'ionization_energy': '1.1131502389907837', 'electron_affinity': '-0.1010274812579155', 'bde': '88.85751', 'bde_diff': '0.23213959'}"
+C=C1ONC2=C=C1C(N=N[O])=C=COOC#C2,114.90301729100094,"{'max_spin': '0.21875209', 'spin_buried_vol': '42.135227', 'ionization_energy': '1.5244191884994507', 'electron_affinity': '0.3008441627025604', 'bde': '81.46397', 'bde_diff': '-2.896904'}"
+C#CC1(C#C)C2=C3ON=NN(O)N4[N]C(=N2)C31O4,102.2882867540632,"{'max_spin': '0.3333068', 'spin_buried_vol': '41.895164', 'ionization_energy': '1.2974543571472168', 'electron_affinity': '0.7797538638114929', 'bde': '73.96721', 'bde_diff': '6.2379074'}"
+CNN1[CH]C23CC(=C12)C3=C1ON1C(=N)OO,68.78560144560677,"{'max_spin': '0.63340425', 'spin_buried_vol': '45.55187', 'ionization_energy': '-0.39891210198402405', 'electron_affinity': '-0.5708965063095093', 'bde': '94.56451', 'bde_diff': '-17.186073'}"
+N#CC(NO)=C(OO)N1OCC=C(N=N)N=C([O])N1N,140.200680570943,"{'max_spin': '0.464422', 'spin_buried_vol': '40.42762', 'ionization_energy': '0.8152740597724915', 'electron_affinity': '0.10205450654029846', 'bde': '76.08575', 'bde_diff': '-10.030624'}"
+[CH2]C=C1OC2(NC)C3=C=C=C4N(N)OC#CN4OC1=C32,107.76495012640956,"{'max_spin': '0.19267364', 'spin_buried_vol': '28.162935', 'ionization_energy': '0.34805968403816223', 'electron_affinity': '-0.35006245970726013', 'bde': '79.53715', 'bde_diff': '0.0'}"
+N#CN([O])NOO,74.8952057021005,"{'max_spin': '0.5241682', 'spin_buried_vol': '31.59402', 'ionization_energy': '2.329634666442871', 'electron_affinity': '0.6164993643760681', 'bde': '81.08881', 'bde_diff': '1.0551529'}"
+C#CCN(N)[O],129.0763939023018,"{'max_spin': '0.4695103', 'spin_buried_vol': '30.301453', 'ionization_energy': '0.5910042524337769', 'electron_affinity': '-0.66270512342453', 'bde': '71.889', 'bde_diff': '8.808777'}"
+NN([O])C#CN(O)O,148.88590501887458,"{'max_spin': '0.36516476', 'spin_buried_vol': '31.670446', 'ionization_energy': '0.8177996873855591', 'electron_affinity': '-0.1632881462574005', 'bde': '75.15861', 'bde_diff': '-3.302124'}"
+CN(O)C#CN([O])O,136.54631205967493,"{'max_spin': '0.40813708', 'spin_buried_vol': '30.251408', 'ionization_energy': '0.7413661479949951', 'electron_affinity': '-0.1578502655029297', 'bde': '71.85648', 'bde_diff': '-1.6494751'}"
+C#CN([O])N(C)N,152.68635886907578,"{'max_spin': '0.48633638', 'spin_buried_vol': '32.58605', 'ionization_energy': '0.9637370705604553', 'electron_affinity': '-0.14691883325576782', 'bde': '77.983696', 'bde_diff': '0.9379959'}"
+CC#CN(O)[N]N,108.8534625172615,"{'max_spin': '0.4660507', 'spin_buried_vol': '32.156', 'ionization_energy': '-0.08901908248662949', 'electron_affinity': '-1.2289111614227295', 'bde': '75.52225', 'bde_diff': '0.23795319'}"
+CN([O])C#CCO,135.67015754325047,"{'max_spin': '0.3723493', 'spin_buried_vol': '33.932133', 'ionization_energy': '1.2844916582107544', 'electron_affinity': '-0.3743654489517212', 'bde': '70.8557', 'bde_diff': '10.163506'}"
+C=CC1=NC1=C[O],128.21281447793757,"{'max_spin': '0.7228766', 'spin_buried_vol': '37.159355', 'ionization_energy': '1.2849408388137817', 'electron_affinity': '0.09455112367868423', 'bde': '72.22885', 'bde_diff': '33.07528'}"
+[O]N(O)NC1C#C1,102.67547328983035,"{'max_spin': '0.32660624', 'spin_buried_vol': '34.459824', 'ionization_energy': '-0.033375199884176254', 'electron_affinity': '-0.5275710225105286', 'bde': '71.87289', 'bde_diff': '0.0'}"
+NC(=C[N]O)ONO,113.62152695655823,"{'max_spin': '0.34616172', 'spin_buried_vol': '30.929613', 'ionization_energy': '-0.35955891013145447', 'electron_affinity': '-1.513002872467041', 'bde': '66.71637', 'bde_diff': '0.8642502'}"
+CNN(O)C(=O)N([O])O,131.84419711359908,"{'max_spin': '0.46897623', 'spin_buried_vol': '31.180416', 'ionization_energy': '1.51923406124115', 'electron_affinity': '-0.07238174229860306', 'bde': '76.01463', 'bde_diff': '0.0'}"
+ON(O)C=C=C1[N]N1,132.28801649808884,"{'max_spin': '0.63999885', 'spin_buried_vol': '24.907038', 'ionization_energy': '0.9210147857666016', 'electron_affinity': '-0.48244473338127136', 'bde': '72.80619', 'bde_diff': '-3.9444122'}"
+CC(=N)C#CN([O])NO,123.15535163879397,"{'max_spin': '0.45124492', 'spin_buried_vol': '29.612251', 'ionization_energy': '1.4174625873565674', 'electron_affinity': '0.1475788652896881', 'bde': '77.20299', 'bde_diff': '-4.7667465'}"
+CC(N=N)=C(O)N([O])O,143.41716647148132,"{'max_spin': '0.3848745', 'spin_buried_vol': '32.15559', 'ionization_energy': '0.6013188362121582', 'electron_affinity': '-0.3487451374530792', 'bde': '69.160934', 'bde_diff': '-5.218281'}"
+[O]NN1C#CONNO1,138.30600267648697,"{'max_spin': '0.3954346', 'spin_buried_vol': '33.077732', 'ionization_energy': '1.4860166311264038', 'electron_affinity': '0.06883183866739273', 'bde': '72.758965', 'bde_diff': '1.2958527'}"
+NC#CN(O)C=C(N)[C]=O,51.86655306816101,"{'max_spin': '0.65474474', 'spin_buried_vol': '34.60379', 'ionization_energy': '-0.37338295578956604', 'electron_affinity': '-0.8934874534606934', 'bde': '89.080345', 'bde_diff': '-18.52855'}"
+C=CON1C=N[N]CO1,122.69623746190751,"{'max_spin': '0.6363801', 'spin_buried_vol': '33.077053', 'ionization_energy': '1.116576910018921', 'electron_affinity': '-0.25016576051712036', 'bde': '84.59807', 'bde_diff': '6.936287'}"
+C[N]C(NO)=C(N)C(N)O,123.44946956528086,"{'max_spin': '0.35632095', 'spin_buried_vol': '54.543877', 'ionization_energy': '-0.04162054881453514', 'electron_affinity': '-1.1332052946090698', 'bde': '79.49094', 'bde_diff': '-10.648628'}"
+[O]NC(OO)=C1C#CCC=C1,171.92064136266708,"{'max_spin': '0.33658984', 'spin_buried_vol': '38.750134', 'ionization_energy': '0.8898084163665771', 'electron_affinity': '-0.24106332659721375', 'bde': '69.94947', 'bde_diff': '-12.98386'}"
+CNN[C]=C=C(CC#CO)N=O,101.64309477806091,"{'max_spin': '0.27861416', 'spin_buried_vol': '40.573803', 'ionization_energy': '0.057503972202539444', 'electron_affinity': '-0.048641301691532135', 'bde': '86.902374', 'bde_diff': '-16.950775'}"
+NC=C=CN([O])O,146.04069457735335,"{'max_spin': '0.43083012', 'spin_buried_vol': '32.678616', 'ionization_energy': '0.6045500636100769', 'electron_affinity': '-0.39963969588279724', 'bde': '68.484695', 'bde_diff': '0.0'}"
+O[N]NC#CN(O)O,96.71198298249925,"{'max_spin': '0.63242537', 'spin_buried_vol': '27.397493', 'ionization_energy': '0.3920670747756958', 'electron_affinity': '-1.0152760744094849', 'bde': '75.0866', 'bde_diff': '-3.9123764'}"
+NC#CC1C(N[O])=C1C1=C=CO1,106.12292781897953,"{'max_spin': '0.7449204', 'spin_buried_vol': '32.014984', 'ionization_energy': '0.4893036484718323', 'electron_affinity': '-0.6833056807518005', 'bde': '75.99528', 'bde_diff': '-9.561218'}"
+C#CN(N[O])NO,144.2990618944168,"{'max_spin': '0.5061069', 'spin_buried_vol': '35.951786', 'ionization_energy': '1.23590886592865', 'electron_affinity': '-0.0928027555346489', 'bde': '72.92071', 'bde_diff': '0.0'}"
+N#COC1=C([N]C(=N)NO)C1O,107.01893092053277,"{'max_spin': '0.23633596', 'spin_buried_vol': '43.218296', 'ionization_energy': '1.3263828754425049', 'electron_affinity': '0.2603100836277008', 'bde': '89.56675', 'bde_diff': '-17.337265'}"
+C=NN(C)NN([O])CC,98.93102010658808,"{'max_spin': '0.45624673', 'spin_buried_vol': '36.91768', 'ionization_energy': '0.19838488101959229', 'electron_affinity': '-0.7766547799110413', 'bde': '72.09915', 'bde_diff': '2.9673004'}"
+C=CN(O)N[O],161.05667865276337,"{'max_spin': '0.46392494', 'spin_buried_vol': '34.252926', 'ionization_energy': '1.036087155342102', 'electron_affinity': '-0.27773913741111755', 'bde': '71.64612', 'bde_diff': '-2.5328293'}"
+NN(O)N([O])C#CCO,147.39144791236944,"{'max_spin': '0.40495288', 'spin_buried_vol': '32.308147', 'ionization_energy': '1.033836841583252', 'electron_affinity': '0.05408135801553726', 'bde': '76.00445', 'bde_diff': '-2.3936539'}"
+C#CN1NC(N([O])N2NN3N=C=C32)O1,141.20777515854155,"{'max_spin': '0.50336426', 'spin_buried_vol': '32.253384', 'ionization_energy': '0.6078582406044006', 'electron_affinity': '-0.3694278299808502', 'bde': '74.31458', 'bde_diff': '-1.3129883'}"
+NNC([O])=C1NC(N)O1,110.52330598660876,"{'max_spin': '0.42561927', 'spin_buried_vol': '43.626007', 'ionization_energy': '0.3930765688419342', 'electron_affinity': '-0.5913244485855103', 'bde': '62.957447', 'bde_diff': '3.3440819'}"
+N=C1N=C2C#CN[N]C12,121.7144007938249,"{'max_spin': '0.42578784', 'spin_buried_vol': '37.51291', 'ionization_energy': '0.7649833559989929', 'electron_affinity': '-0.8911287784576416', 'bde': '79.7897', 'bde_diff': '-4.915024'}"
+C#CONN([O])C1=NN(CC#N)N(O)C#C1,128.44535808052336,"{'max_spin': '0.3836006', 'spin_buried_vol': '33.928505', 'ionization_energy': '0.9573690295219421', 'electron_affinity': '0.18882909417152405', 'bde': '69.15514', 'bde_diff': '8.226959'}"
+[O]N(O)CC=C1C(=C=C2N=N2)c2c1c2=O,164.46482111726488,"{'max_spin': '0.32588047', 'spin_buried_vol': '35.744194', 'ionization_energy': '1.1298632621765137', 'electron_affinity': '-0.1497182548046112', 'bde': '72.4051', 'bde_diff': '0.0'}"
+[O]N(C#CO)C1C#C1,123.18640926054545,"{'max_spin': '0.2538862', 'spin_buried_vol': '34.85899', 'ionization_energy': '0.44643473625183105', 'electron_affinity': '-0.5747326016426086', 'bde': '73.791695', 'bde_diff': '-8.992432'}"
+CC#CN([O])N(O)O,131.20096507242746,"{'max_spin': '0.40216622', 'spin_buried_vol': '32.228493', 'ionization_energy': '1.1424133777618408', 'electron_affinity': '0.16928967833518982', 'bde': '74.58131', 'bde_diff': '-0.63243866'}"
+N#CN(O)ON[O],122.97194010019301,"{'max_spin': '0.48233128', 'spin_buried_vol': '26.603876', 'ionization_energy': '1.4490892887115479', 'electron_affinity': '-0.17638751864433289', 'bde': '73.94967', 'bde_diff': '4.334915'}"
+C#CC(=O)C(=O)N1[N]C2=C=C3N=C1C=C3N=N2,94.92444846459797,"{'max_spin': '0.28434595', 'spin_buried_vol': '43.973057', 'ionization_energy': '1.9301987886428833', 'electron_affinity': '0.9052910208702087', 'bde': '83.68135', 'bde_diff': '35.41661'}"
+C#COC#C[CH]C#CC,148.31387984752655,"{'max_spin': '0.46926504', 'spin_buried_vol': '32.030285', 'ionization_energy': '1.0548032522201538', 'electron_affinity': '-0.28084900975227356', 'bde': '79.40084', 'bde_diff': '0.0'}"
+C#CCC#CN(O)C(=C=C)O[O],98.2747429864747,"{'max_spin': '0.38626936', 'spin_buried_vol': '39.21164', 'ionization_energy': '1.8684853315353394', 'electron_affinity': '0.12234673649072647', 'bde': '87.609726', 'bde_diff': '-15.4025345'}"
+C#CN(C=C)N[O],136.72717234918048,"{'max_spin': '0.4854814', 'spin_buried_vol': '29.332447', 'ionization_energy': '1.2544245719909668', 'electron_affinity': '-0.27831074595451355', 'bde': '75.042244', 'bde_diff': '2.4148788'}"
+C#CN(NO)N([O])O,141.17923682289464,"{'max_spin': '0.48078224', 'spin_buried_vol': '40.527916', 'ionization_energy': '0.8251247406005859', 'electron_affinity': '0.08622262626886368', 'bde': '74.25947', 'bde_diff': '-0.18704224'}"
+N#CN1[N]C(=C(N)N)C(=CC(=N)N)C(=O)N1C=C=O,102.373008617333,"{'max_spin': '0.13506624', 'spin_buried_vol': '28.278595', 'ionization_energy': '0.06344107538461685', 'electron_affinity': '-0.562087893486023', 'bde': '69.83841', 'bde_diff': '8.137451'}"
+CON(O)C#CN(N)[O],162.79237100056238,"{'max_spin': '0.37453523', 'spin_buried_vol': '31.724024', 'ionization_energy': '0.9169838428497314', 'electron_affinity': '-0.19777050614356995', 'bde': '75.15861', 'bde_diff': '-1.079422'}"
+NN1C#CN(N[O])NON1NO,156.69598393780845,"{'max_spin': '0.2771794', 'spin_buried_vol': '32.91372', 'ionization_energy': '0.7519285678863525', 'electron_affinity': '-0.2493896186351776', 'bde': '73.021324', 'bde_diff': '0.41230774'}"
+CC#CN(C)[O],128.29540909188134,"{'max_spin': '0.38272092', 'spin_buried_vol': '33.69807', 'ionization_energy': '1.1904269456863403', 'electron_affinity': '-0.5038172602653503', 'bde': '70.236595', 'bde_diff': '18.524017'}"
+C#CC1=NC(=C(ON[O])N(O)O)N(O)NOCC1=CN,96.11740441833223,"{'max_spin': '0.36431578', 'spin_buried_vol': '35.762478', 'ionization_energy': '0.23675435781478882', 'electron_affinity': '-0.6799056529998779', 'bde': '72.58063', 'bde_diff': '-4.5455475'}"
+CNC1=C2C(=C=C3OC3=C(O)O[N]N)C=CC2=C1,93.41654696634838,"{'max_spin': '0.39097908', 'spin_buried_vol': '33.19315', 'ionization_energy': '0.21756421029567719', 'electron_affinity': '-0.572124719619751', 'bde': '73.92276', 'bde_diff': '-13.119057'}"
+CC(N)(C#N)N([O])C#N,65.00206875801088,"{'max_spin': '0.5901226', 'spin_buried_vol': '34.978054', 'ionization_energy': '2.229468822479248', 'electron_affinity': '0.3279688060283661', 'bde': '80.79196', 'bde_diff': '22.003365'}"
+N=NN(O)N([O])C1=NC1=C1NN1,128.41801118850708,"{'max_spin': '0.3581798', 'spin_buried_vol': '33.70452', 'ionization_energy': '0.772567629814148', 'electron_affinity': '0.04882432520389557', 'bde': '79.96734', 'bde_diff': '-10.142578'}"
+CN(O)N([O])C#CN=N,140.54609777246205,"{'max_spin': '0.34934962', 'spin_buried_vol': '34.250904', 'ionization_energy': '1.2707064151763916', 'electron_affinity': '0.12648791074752808', 'bde': '77.07678', 'bde_diff': '-11.747192'}"
+CN([O])C=C=CO,143.4973923904555,"{'max_spin': '0.41909036', 'spin_buried_vol': '36.37274', 'ionization_energy': '0.8695152401924133', 'electron_affinity': '-0.5879277586936951', 'bde': '67.25566', 'bde_diff': '14.7703705'}"
+[NH]C1=C2ON3C#CC34OC#COC2=C1Oc1oc#cc14,90.52607874359404,"{'max_spin': '0.49141446', 'spin_buried_vol': '38.01145', 'ionization_energy': '0.3883230686187744', 'electron_affinity': '-0.49836763739585876', 'bde': '79.729034', 'bde_diff': '0.0'}"
+N=NC=C1C#CC1=C=C=NC(O)N(N)[O],155.5456593973296,"{'max_spin': '0.34270716', 'spin_buried_vol': '32.521336', 'ionization_energy': '0.8527511954307556', 'electron_affinity': '-0.17207249999046326', 'bde': '75.03857', 'bde_diff': '-12.288841'}"
+[O]N1C=C=N1,117.7114406824112,"{'max_spin': '0.69261426', 'spin_buried_vol': '27.342154', 'ionization_energy': '1.3586511611938477', 'electron_affinity': '-0.15012118220329285', 'bde': '70.440414', 'bde_diff': '42.823853'}"
+CCC12C3=C[N]N4N=CC3=C1C=C42,114.35944235750605,"{'max_spin': '0.22726329', 'spin_buried_vol': '61.51104', 'ionization_energy': '0.3913206458091736', 'electron_affinity': '-0.58277827501297', 'bde': '55.443047', 'bde_diff': '38.57762'}"
+CC1=CC2=CC3(N=C=C4N=NN4N(N)[O])C(=C=CN1)C23,123.9303817152977,"{'max_spin': '0.23965758', 'spin_buried_vol': '36.450184', 'ionization_energy': '0.3500306308269501', 'electron_affinity': '-0.3883446156978607', 'bde': '73.961464', 'bde_diff': '-9.666832'}"
+NN1[N]C=NC(O)=C=N1,157.0275227512632,"{'max_spin': '0.56416595', 'spin_buried_vol': '40.47552', 'ionization_energy': '0.8260983228683472', 'electron_affinity': '-0.24166446924209595', 'bde': '67.19677', 'bde_diff': '2.8910828'}"
+[O]C#CC1=NN1,110.06850469112396,"{'max_spin': '0.45072776', 'spin_buried_vol': '32.604893', 'ionization_energy': '2.2754909992218018', 'electron_affinity': '0.7824342846870422', 'bde': '68.167206', 'bde_diff': '3.3189545'}"
+CC(=N)N1OCOC2=C3OC=C4OC4=C(C4=C=N4)N1[C]32,57.850738763809204,"{'max_spin': '0.46700943', 'spin_buried_vol': '31.20121', 'ionization_energy': '-0.07374190539121628', 'electron_affinity': '-0.6547202467918396', 'bde': '89.404274', 'bde_diff': '5.885559'}"
+CN(O[O])N(N(OO)ON=N)C12CC(=C=N1)O2,53.88485336303713,"{'max_spin': '0.7810106', 'spin_buried_vol': '41.924824', 'ionization_energy': '2.3026254177093506', 'electron_affinity': '0.3494139611721039', 'bde': '83.06385', 'bde_diff': '-8.909996'}"
+CN=c1[c]c1C1=C(C(C#CN)=NC(C)=N)C1,81.1713410615921,"{'max_spin': '0.50015396', 'spin_buried_vol': '31.179039', 'ionization_energy': '0.936555802822113', 'electron_affinity': '0.3712332546710968', 'bde': '103.62577', 'bde_diff': '-19.904808'}"
+CN1C(N(N)[O])=C=C1N(O)O,70.75925016403198,"{'max_spin': '0.90978265', 'spin_buried_vol': '41.248383', 'ionization_energy': '0.1576193869113922', 'electron_affinity': '-0.6391258835792542', 'bde': '70.70673', 'bde_diff': '-2.0950165'}"
+C=C1C#CC1=C([O])OC,152.07686805725098,"{'max_spin': '0.3539791', 'spin_buried_vol': '35.30127', 'ionization_energy': '0.955864429473877', 'electron_affinity': '-0.16718429327011108', 'bde': '59.193214', 'bde_diff': '41.65689'}"
+C#CN([O])C#CNN,121.00220341341837,"{'max_spin': '0.44256943', 'spin_buried_vol': '27.260567', 'ionization_energy': '1.1933039426803589', 'electron_affinity': '0.008732445538043976', 'bde': '82.62595', 'bde_diff': '-10.06282'}"
+C#CN(ON=N)n1c#cc(C#CO)c1[N]C#N,154.05249768921308,"{'max_spin': '0.29704902', 'spin_buried_vol': '45.511406', 'ionization_energy': '0.8685797452926636', 'electron_affinity': '0.09832693636417389', 'bde': '71.24284', 'bde_diff': '-3.8402023'}"
+C=CC(=C=C=O)C1=C(N=N[O])C#C1,115.23254162924633,"{'max_spin': '0.41306686', 'spin_buried_vol': '36.6305', 'ionization_energy': '1.4575148820877075', 'electron_affinity': '0.27999067306518555', 'bde': '77.91312', 'bde_diff': '29.772224'}"
+O=C1NOC2OC34C1=C=C3N2[N]C1(O)N=C14,101.16843405791693,"{'max_spin': '0.9102968', 'spin_buried_vol': '43.773758', 'ionization_energy': '1.0062757730484009', 'electron_affinity': '0.169236958026886', 'bde': '80.10307', 'bde_diff': '12.832733'}"
+CN=C=C(O)N[O],145.92548610482896,"{'max_spin': '0.45166856', 'spin_buried_vol': '31.655403', 'ionization_energy': '1.0381593704223633', 'electron_affinity': '-0.5060338973999023', 'bde': '69.755974', 'bde_diff': '3.258545'}"
+C#CN(C)N(N(N)N=C=N[O])n1[nH]on(C#COO)o1,96.80826894938947,"{'max_spin': '0.48258105', 'spin_buried_vol': '19.167185', 'ionization_energy': '1.3209728002548218', 'electron_affinity': '0.08496619015932083', 'bde': '82.814644', 'bde_diff': '-9.268501'}"
+[O]NC#CNOO,116.67644361087252,"{'max_spin': '0.3989448', 'spin_buried_vol': '25.449894', 'ionization_energy': '1.506867527961731', 'electron_affinity': '-0.2055104374885559', 'bde': '71.08019', 'bde_diff': '-1.098587'}"
+CCON([O])C#CN(O)O,159.1685893301453,"{'max_spin': '0.38227248', 'spin_buried_vol': '38.284027', 'ionization_energy': '0.9816906452178955', 'electron_affinity': '-0.04162576049566269', 'bde': '74.18237', 'bde_diff': '-2.3258896'}"
+CC(=N)N(O)N(C)[O],165.63111507041114,"{'max_spin': '0.46225974', 'spin_buried_vol': '44.745384', 'ionization_energy': '0.9248458743095398', 'electron_affinity': '-0.4393453001976013', 'bde': '71.42748', 'bde_diff': '-1.2102356'}"
+[N]=C=C1C2=CC=C1ON=N2,124.88280338048935,"{'max_spin': '0.25662044', 'spin_buried_vol': '37.713825', 'ionization_energy': '1.6691901683807373', 'electron_affinity': '0.4078153371810913', 'bde': '67.01746', 'bde_diff': '48.47197'}"
+N=C1ON(N)O[N]C1=CN,117.90981996059418,"{'max_spin': '0.47477227', 'spin_buried_vol': '41.648434', 'ionization_energy': '0.28688958287239075', 'electron_affinity': '-1.1162339448928833', 'bde': '64.72851', 'bde_diff': '17.718437'}"
+O[N]C1=CC#C1,142.25905227661133,"{'max_spin': '0.36662483', 'spin_buried_vol': '35.590294', 'ionization_energy': '0.6971893310546875', 'electron_affinity': '-0.6330891847610474', 'bde': '66.07034', 'bde_diff': '3.5705185'}"
+CONN([O])O,134.77809292078018,"{'max_spin': '0.49788663', 'spin_buried_vol': '34.672424', 'ionization_energy': '0.6713184118270874', 'electron_affinity': '-0.04225163906812668', 'bde': '72.83388', 'bde_diff': '0.0'}"
+[O]Nn1c2c(C#CO)n1-2,143.87545198202133,"{'max_spin': '0.47165325', 'spin_buried_vol': '42.458115', 'ionization_energy': '0.861138641834259', 'electron_affinity': '0.06248548626899719', 'bde': '71.479904', 'bde_diff': '-3.4478607'}"
+[O]NC(=O)C1=NN=C1,71.94319678204401,"{'max_spin': '0.44063896', 'spin_buried_vol': '25.504532', 'ionization_energy': '2.162917375564575', 'electron_affinity': '0.34742751717567444', 'bde': '78.44146', 'bde_diff': '10.219536'}"
+[O]N1NN=CC2(C3=C=NO3)N=C1N2,164.652437210083,"{'max_spin': '0.3532076', 'spin_buried_vol': '32.312817', 'ionization_energy': '0.9367280006408691', 'electron_affinity': '-0.27441224455833435', 'bde': '73.10474', 'bde_diff': '2.1751862'}"
+N=C(N)[N]N,115.1588000059128,"{'max_spin': '0.43873936', 'spin_buried_vol': '32.401554', 'ionization_energy': '0.6300699710845947', 'electron_affinity': '-0.722014844417572', 'bde': '82.08154', 'bde_diff': '-1.5960236'}"
+C=C(O)[CH]N(O)O,73.44372582435608,"{'max_spin': '0.3800267', 'spin_buried_vol': '42.44506', 'ionization_energy': '-0.3085218071937561', 'electron_affinity': '-0.9441461563110352', 'bde': '88.70464', 'bde_diff': '-15.16864'}"
+N=CC(C#CN([O])O)=CN,112.43442962850844,"{'max_spin': '0.3650816', 'spin_buried_vol': '26.430069', 'ionization_energy': '0.44556888937950134', 'electron_affinity': '-0.4058234393596649', 'bde': '72.641716', 'bde_diff': '0.0'}"
+CC(O)=CC(=NN[O])C1=NN1,160.737622320652,"{'max_spin': '0.21960661', 'spin_buried_vol': '21.717953', 'ionization_energy': '0.8514673709869385', 'electron_affinity': '-0.32483071088790894', 'bde': '70.893005', 'bde_diff': '-0.41329956'}"
+C=C(N)N([O])C#N,88.78403018202101,"{'max_spin': '0.44578522', 'spin_buried_vol': '30.230118', 'ionization_energy': '1.9687086343765259', 'electron_affinity': '0.1847383975982666', 'bde': '79.81205', 'bde_diff': '10.221031'}"
+CC#CN([O])CC,126.95092924152101,"{'max_spin': '0.41444483', 'spin_buried_vol': '31.512873', 'ionization_energy': '1.1524291038513184', 'electron_affinity': '-0.5304895043373108', 'bde': '70.11292', 'bde_diff': '18.763184'}"
+NN(N)C#C[O],131.74879578820298,"{'max_spin': '0.547914', 'spin_buried_vol': '37.245438', 'ionization_energy': '0.6681593060493469', 'electron_affinity': '0.11227544397115707', 'bde': '64.26154', 'bde_diff': '17.586212'}"
+CC1(N(O)O)N=C=NOOON[N]NO1,138.87223775897706,"{'max_spin': '0.45259967', 'spin_buried_vol': '38.66993', 'ionization_energy': '0.559230387210846', 'electron_affinity': '-0.4162396788597107', 'bde': '77.29598', 'bde_diff': '-2.694931'}"
+C#CC(=C(C)N)N(N)[O],89.04818254709244,"{'max_spin': '0.41736528', 'spin_buried_vol': '34.916447', 'ionization_energy': '-0.2548626661300659', 'electron_affinity': '-0.93248450756073', 'bde': '69.61111', 'bde_diff': '10.25016'}"
+C[C](C#N)C#CO,148.09956483330046,"{'max_spin': '0.47435004', 'spin_buried_vol': '39.67591', 'ionization_energy': '1.121942400932312', 'electron_affinity': '-0.3993757665157318', 'bde': '79.86755', 'bde_diff': '-9.550789'}"
+[O]NOc1[nH]c#cc1OC1=C=C1,91.65526419878006,"{'max_spin': '0.2799841', 'spin_buried_vol': '30.654469', 'ionization_energy': '-0.3405582308769226', 'electron_affinity': '-1.0149444341659546', 'bde': '73.59948', 'bde_diff': '2.9978638'}"
+C#C[C](O)C1=C=N1,107.76710069179535,"{'max_spin': '0.48495406', 'spin_buried_vol': '29.532944', 'ionization_energy': '0.40649735927581787', 'electron_affinity': '-0.7772479057312012', 'bde': '69.59385', 'bde_diff': '38.029465'}"
+[O]N(O)C#CNNO,133.15742135047913,"{'max_spin': '0.43438613', 'spin_buried_vol': '29.876728', 'ionization_energy': '0.6999175548553467', 'electron_affinity': '-0.11959996074438095', 'bde': '71.99642', 'bde_diff': '-0.82219696'}"
+CC1=CC[N]1,85.26742638008935,"{'max_spin': '0.46237954', 'spin_buried_vol': '34.11353', 'ionization_energy': '1.0901198387145996', 'electron_affinity': '-1.0221011638641357', 'bde': '86.5417', 'bde_diff': '-1.8480225'}"
+N=CN(O)N[O],140.56108662060328,"{'max_spin': '0.47864556', 'spin_buried_vol': '28.970375', 'ionization_energy': '1.2184520959854126', 'electron_affinity': '-0.14601832628250122', 'bde': '71.77964', 'bde_diff': '1.5805206'}"
+OO[C]1C#CN=CC1,77.95327767304013,"{'max_spin': '0.37319332', 'spin_buried_vol': '34.013973', 'ionization_energy': '0.37166497111320496', 'electron_affinity': '-0.5069396495819092', 'bde': '83.108665', 'bde_diff': '0.77632904'}"
+NOCC#C[O],101.86650490760803,"{'max_spin': '0.6212052', 'spin_buried_vol': '32.926765', 'ionization_energy': '2.1998136043548584', 'electron_affinity': '0.6328760981559753', 'bde': '70.1584', 'bde_diff': '12.779709'}"
+CN(C#N)N1C#CCOOC1=C([NH])N,153.9421942489488,"{'max_spin': '0.44258857', 'spin_buried_vol': '54.807365', 'ionization_energy': '0.6954732537269592', 'electron_affinity': '-0.2815952003002167', 'bde': '80.34101', 'bde_diff': '0.0'}"
+CC12N=C=[C]N(O1)C2=NC(=O)N=NOO,87.9821069581168,"{'max_spin': '0.35624623', 'spin_buried_vol': '40.522884', 'ionization_energy': '1.1741323471069336', 'electron_affinity': '0.3262217938899994', 'bde': '101.44898', 'bde_diff': '-14.000168'}"
+CON([O])C#CN(O)O,151.50305902319295,"{'max_spin': '0.36579525', 'spin_buried_vol': '31.5664', 'ionization_energy': '0.9550744891166687', 'electron_affinity': '-0.05170544236898422', 'bde': '74.079185', 'bde_diff': '-2.222702'}"
+[C]#Cn1c#cn(C#N)n(N=C=NN)oc(C)c(N=C)[nH]1,47.17040801048279,"{'max_spin': '0.5298196', 'spin_buried_vol': '23.661388', 'ionization_energy': '1.6968111991882324', 'electron_affinity': '1.0409353971481323', 'bde': '115.72751', 'bde_diff': '-43.150047'}"
+N=C=C1CC2(OC2=O)N1[O],145.93641627047742,"{'max_spin': '0.4653464', 'spin_buried_vol': '30.58321', 'ionization_energy': '1.1800727844238281', 'electron_affinity': '0.07287508994340897', 'bde': '71.08787', 'bde_diff': '-5.6615295'}"
+CNN([O])C#CO,154.74038783141543,"{'max_spin': '0.45304748', 'spin_buried_vol': '37.826206', 'ionization_energy': '0.8450098633766174', 'electron_affinity': '-0.17427799105644226', 'bde': '75.04074', 'bde_diff': '-9.324059'}"
+[N]=C=C1OC(C(O)=C(O)On2c#cn2NO)N(O)O1,100.52482287372861,"{'max_spin': '0.30700317', 'spin_buried_vol': '41.212593', 'ionization_energy': '0.00045317807234823704', 'electron_affinity': '-0.6069580912590027', 'bde': '62.965916', 'bde_diff': '-5.591896'}"
+C#CN(O)N(N)[O],142.92482605363642,"{'max_spin': '0.44412917', 'spin_buried_vol': '38.54424', 'ionization_energy': '0.8821373581886292', 'electron_affinity': '-0.016008399426937103', 'bde': '74.03605', 'bde_diff': '1.2150421'}"
+CC1=NC#COO[N]N1N=O,115.63712030649185,"{'max_spin': '0.4313452', 'spin_buried_vol': '37.20438', 'ionization_energy': '1.6103850603103638', 'electron_affinity': '0.31704774498939514', 'bde': '72.9373', 'bde_diff': '19.184929'}"
+[O]N(O)C#CCO,140.28774227414812,"{'max_spin': '0.4135462', 'spin_buried_vol': '29.953232', 'ionization_energy': '1.2605563402175903', 'electron_affinity': '0.02545253187417984', 'bde': '72.01888', 'bde_diff': '0.0'}"
+[O]NN=c1c#cn(-n2c3nn2N=NN3)o1,141.67870885133743,"{'max_spin': '0.31696782', 'spin_buried_vol': '38.42386', 'ionization_energy': '0.5308151245117188', 'electron_affinity': '-0.4900597631931305', 'bde': '70.35782', 'bde_diff': '7.356827'}"
+NN1C#CCN([O])OC1,155.78482593808855,"{'max_spin': '0.43984738', 'spin_buried_vol': '39.26798', 'ionization_energy': '1.0440305471420288', 'electron_affinity': '-0.49058064818382263', 'bde': '72.7092', 'bde_diff': '7.781212'}"
+[NH]C1=C2C3=C4C(O)=C3NC2(CN4N)C1=N,98.98327572005135,"{'max_spin': '0.30947655', 'spin_buried_vol': '52.907314', 'ionization_energy': '0.09245077520608902', 'electron_affinity': '-0.5088686347007751', 'bde': '84.542694', 'bde_diff': '-21.721252'}"
+CN(O)C#CN(O)N[O],138.59309774637222,"{'max_spin': '0.44384032', 'spin_buried_vol': '27.565987', 'ionization_energy': '0.8319647908210754', 'electron_affinity': '-0.12808039784431458', 'bde': '72.43624', 'bde_diff': '-2.2292328'}"
+N=C=NC1=NN(C(N=O)=NN)CN(N[O])O1,164.64301708766394,"{'max_spin': '0.28404397', 'spin_buried_vol': '28.896477', 'ionization_energy': '0.9640524387359619', 'electron_affinity': '-0.3838117718696594', 'bde': '71.49311', 'bde_diff': '5.297371'}"
+C#CNN(O)N[O],136.68373399121418,"{'max_spin': '0.48009259', 'spin_buried_vol': '24.839064', 'ionization_energy': '1.2154065370559692', 'electron_affinity': '-0.06782373785972595', 'bde': '70.31901', 'bde_diff': '1.1660004'}"
+CCN([O])CO,135.84177783557345,"{'max_spin': '0.5037484', 'spin_buried_vol': '36.298676', 'ionization_energy': '0.8207601308822632', 'electron_affinity': '-0.7650883197784424', 'bde': '72.70288', 'bde_diff': '21.128426'}"
+CC1(O[O])NN=C1N=N,76.87310632424695,"{'max_spin': '0.53644955', 'spin_buried_vol': '31.64497', 'ionization_energy': '2.1236932277679443', 'electron_affinity': '0.11086093634366989', 'bde': '85.19315', 'bde_diff': '-21.272812'}"
+[O]NNC#CN(O)NO,137.09297884362084,"{'max_spin': '0.4978992', 'spin_buried_vol': '27.595898', 'ionization_energy': '0.6963632702827454', 'electron_affinity': '-0.529007613658905', 'bde': '72.29381', 'bde_diff': '-1.7638702'}"
+C#CN([O])N(O)NN,139.48233595064707,"{'max_spin': '0.4969292', 'spin_buried_vol': '33.30083', 'ionization_energy': '1.2604056596755981', 'electron_affinity': '0.044339798390865326', 'bde': '74.188484', 'bde_diff': '-0.92741394'}"
+NC#CON(N)[O],119.00349352189473,"{'max_spin': '0.47598827', 'spin_buried_vol': '32.340176', 'ionization_energy': '0.48098549246788025', 'electron_affinity': '-0.22246327996253967', 'bde': '75.38409', 'bde_diff': '10.746216'}"
+CC(N)=C1OC(=C=O)C#CC1=C(N)[O],123.81162530183792,"{'max_spin': '0.3198131', 'spin_buried_vol': '39.80228', 'ionization_energy': '0.1957513988018036', 'electron_affinity': '-0.3738984167575836', 'bde': '69.928116', 'bde_diff': '10.842155'}"
+[O]N=NNC1=NC2=C3C(=O)C#CC123,105.56332795534817,"{'max_spin': '0.24703561', 'spin_buried_vol': '43.38395', 'ionization_energy': '1.60757577419281', 'electron_affinity': '0.5213228464126587', 'bde': '82.58939', 'bde_diff': '0.8270569'}"
+CCC=C=C=[N],106.80715668201448,"{'max_spin': '0.5198745', 'spin_buried_vol': '35.148285', 'ionization_energy': '1.6845518350601196', 'electron_affinity': '-0.23276516795158386', 'bde': '77.29264', 'bde_diff': '0.12728119'}"
+[O]NOC1OC2=CC1=N2,160.7958722114563,"{'max_spin': '0.3713777', 'spin_buried_vol': '29.364758', 'ionization_energy': '1.062363862991333', 'electron_affinity': '-0.375392884016037', 'bde': '72.79571', 'bde_diff': '3.0096207'}"
+COC#CN(N(C#N)C=N)N(N=C[N]N)N(N)O,130.5254247869764,"{'max_spin': '0.30114305', 'spin_buried_vol': '30.546587', 'ionization_energy': '0.5236692428588867', 'electron_affinity': '-0.6889536380767822', 'bde': '74.99045', 'bde_diff': '-0.54631805'}"
+CC=C=C1C2=CN(O)C(=O)C2=C1[NH],108.76797277586799,"{'max_spin': '0.40488285', 'spin_buried_vol': '47.18931', 'ionization_energy': '1.1194103956222534', 'electron_affinity': '0.22649356722831726', 'bde': '86.6689', 'bde_diff': '-10.504189'}"
+[O]NN(O)COO,160.91005778312683,"{'max_spin': '0.5199629', 'spin_buried_vol': '36.908203', 'ionization_energy': '1.072816252708435', 'electron_affinity': '-0.1307482123374939', 'bde': '71.17035', 'bde_diff': '0.5933151'}"
+CN1NNC1=C[O],100.0925800544875,"{'max_spin': '0.38934723', 'spin_buried_vol': '42.178013', 'ionization_energy': '-0.04569699987769127', 'electron_affinity': '-0.5944353342056274', 'bde': '63.5068', 'bde_diff': '5.1388283'}"
+C#C[N]N(N)N=C,151.364932179451,"{'max_spin': '0.3086204', 'spin_buried_vol': '41.79595', 'ionization_energy': '0.6226261854171753', 'electron_affinity': '-0.18327125906944275', 'bde': '74.33478', 'bde_diff': '7.2421722'}"
+CC(C)=C[O],147.8564814840044,"{'max_spin': '0.609916', 'spin_buried_vol': '40.20531', 'ionization_energy': '1.1939616203308105', 'electron_affinity': '-0.3588188588619232', 'bde': '75.70247', 'bde_diff': '10.452217'}"
+CN=c1c2c(on1[O])OC#CC2=C=N,152.5296112213816,"{'max_spin': '0.2015712', 'spin_buried_vol': '29.441286', 'ionization_energy': '0.7153301239013672', 'electron_affinity': '-0.24422746896743774', 'bde': '76.35722', 'bde_diff': '-17.399178'}"
+[O]n1c#coc1=O,111.67941474914551,"{'max_spin': '0.44250393', 'spin_buried_vol': '33.80461', 'ionization_energy': '1.5239108800888062', 'electron_affinity': '0.3593462407588959', 'bde': '75.614876', 'bde_diff': '30.0'}"
+C#CN(O)N([O])O,130.51019040175845,"{'max_spin': '0.45311204', 'spin_buried_vol': '37.38855', 'ionization_energy': '1.0063596963882446', 'electron_affinity': '0.16941240429878235', 'bde': '73.82114', 'bde_diff': '0.0'}"
+C#CC(C#C[O])N=NN,139.3129065164498,"{'max_spin': '0.43304697', 'spin_buried_vol': '39.08504', 'ionization_energy': '1.016007900238037', 'electron_affinity': '0.1225629523396492', 'bde': '70.70225', 'bde_diff': '0.20528412'}"
+CN=CN([O])O,163.00026047229767,"{'max_spin': '0.384839', 'spin_buried_vol': '32.24221', 'ionization_energy': '1.0158367156982422', 'electron_affinity': '-0.301043301820755', 'bde': '69.518364', 'bde_diff': '0.0'}"
+CN([O])NC#CO,134.72197772775377,"{'max_spin': '0.4538595', 'spin_buried_vol': '35.7155', 'ionization_energy': '0.5429307818412781', 'electron_affinity': '-0.5513443350791931', 'bde': '71.840126', 'bde_diff': '-6.8446198'}"
+C#CN(O)N([O])O,130.51019040175845,"{'max_spin': '0.45311204', 'spin_buried_vol': '37.38855', 'ionization_energy': '1.0063596963882446', 'electron_affinity': '0.16941240429878235', 'bde': '73.82114', 'bde_diff': '0.0'}"
+CN(N)C(=C[NH])OC#CN=N,78.42080837488176,"{'max_spin': '0.30258462', 'spin_buried_vol': '27.770163', 'ionization_energy': '0.11324770003557205', 'electron_affinity': '-0.6950244307518005', 'bde': '79.12537', 'bde_diff': '-11.927666'}"
+C#CN(O)N([O])NO,111.84906748362948,"{'max_spin': '0.52068657', 'spin_buried_vol': '37.842937', 'ionization_energy': '1.2401847839355469', 'electron_affinity': '0.2581445276737213', 'bde': '74.74799', 'bde_diff': '-3.0189056'}"
+CN(O)C#CN[O],155.08021414279938,"{'max_spin': '0.41408366', 'spin_buried_vol': '25.784397', 'ionization_energy': '1.0761938095092773', 'electron_affinity': '-0.29692015051841736', 'bde': '71.07913', 'bde_diff': '-0.72135925'}"
+NN([O])N1C#CN=CC1=C=O,141.37937247753143,"{'max_spin': '0.39471155', 'spin_buried_vol': '38.86816', 'ionization_energy': '0.5909700393676758', 'electron_affinity': '-0.15759941935539246', 'bde': '72.17484', 'bde_diff': '9.010033'}"
+[O]N1OC2N=C21,121.99139106273651,"{'max_spin': '0.5456925', 'spin_buried_vol': '24.276016', 'ionization_energy': '1.4873868227005005', 'electron_affinity': '0.05386101454496384', 'bde': '71.16839', 'bde_diff': '25.10231'}"
+C=CN(O)N(O)N[O],153.47240489721298,"{'max_spin': '0.4818373', 'spin_buried_vol': '27.56427', 'ionization_energy': '1.0492706298828125', 'electron_affinity': '-0.18942072987556458', 'bde': '71.07733', 'bde_diff': '-1.5600052'}"
+NC#C[C]1C#CC2=CCOC2=NN(CO)C1,117.32510264430726,"{'max_spin': '0.2658528', 'spin_buried_vol': '44.1617', 'ionization_energy': '0.37358972430229187', 'electron_affinity': '-0.5119741559028625', 'bde': '76.55393', 'bde_diff': '-7.0007324'}"
+CC(=C=CN([O])O)N=N,161.93319290876389,"{'max_spin': '0.41495553', 'spin_buried_vol': '32.68097', 'ionization_energy': '0.7902653217315674', 'electron_affinity': '-0.33401018381118774', 'bde': '68.350655', 'bde_diff': '-0.43821716'}"
+[CH]=C=C1C=C(OOC)O1,95.89697503192083,"{'max_spin': '0.40337977', 'spin_buried_vol': '38.199', 'ionization_energy': '0.42059361934661865', 'electron_affinity': '-0.6855710744857788', 'bde': '87.69985', 'bde_diff': '0.0'}"
+CC#CNN(C)[O],140.14245155879428,"{'max_spin': '0.4579295', 'spin_buried_vol': '35.69171', 'ionization_energy': '0.5692870020866394', 'electron_affinity': '-0.5329658389091492', 'bde': '71.840126', 'bde_diff': '-0.043296814'}"
+C1=C2CNNO[N]OC2=N1,128.68199045317516,"{'max_spin': '0.40191174', 'spin_buried_vol': '34.19162', 'ionization_energy': '0.9240016937255859', 'electron_affinity': '-0.7443550825119019', 'bde': '77.0145', 'bde_diff': '0.14964294'}"
+COC#CN1C=C(O)C=NN1[O],163.30525686911173,"{'max_spin': '0.36988735', 'spin_buried_vol': '42.36106', 'ionization_energy': '0.6811121702194214', 'electron_affinity': '-0.3369810879230499', 'bde': '72.080635', 'bde_diff': '-1.5029755'}"
+C#CC12[N]C3CC(=C1N)C1=C2C3(ON)C1,115.50593912601471,"{'max_spin': '0.7690907', 'spin_buried_vol': '54.578915', 'ionization_energy': '0.6108945608139038', 'electron_affinity': '-0.8874791860580444', 'bde': '97.59769', 'bde_diff': '-16.019844'}"
+CNC#CNN[O],114.63152584007807,"{'max_spin': '0.5088562', 'spin_buried_vol': '27.48759', 'ionization_energy': '0.5008096098899841', 'electron_affinity': '-0.6213923096656799', 'bde': '72.29381', 'bde_diff': '-5.143585'}"
+CNC(O)=C[O],95.59497610053845,"{'max_spin': '0.3074716', 'spin_buried_vol': '25.836103', 'ionization_energy': '0.012859705835580826', 'electron_affinity': '-0.9650431871414185', 'bde': '64.326645', 'bde_diff': '-1.2531052'}"
+NN(O)N([O])C1=CC#C1,111.05506033556802,"{'max_spin': '0.27440163', 'spin_buried_vol': '36.904343', 'ionization_energy': '0.3658747971057892', 'electron_affinity': '-0.4965392053127289', 'bde': '69.40748', 'bde_diff': '4.4895782'}"
+CON(O)C1=C2C#CC(=C=C2O[N]N=N)N1,144.60674028737205,"{'max_spin': '0.3366508', 'spin_buried_vol': '45.220627', 'ionization_energy': '0.7405591011047363', 'electron_affinity': '-0.4652925729751587', 'bde': '85.446045', 'bde_diff': '-12.809341'}"
+C#C[C](C)C#N,101.6070594787598,"{'max_spin': '0.47969627', 'spin_buried_vol': '39.725746', 'ionization_energy': '1.900213599205017', 'electron_affinity': '-0.1540972888469696', 'bde': '80.4357', 'bde_diff': '22.583824'}"
+C#CN(CC=C)[N]NO,110.43428492546082,"{'max_spin': '0.6515871', 'spin_buried_vol': '43.01364', 'ionization_energy': '0.052679140120744705', 'electron_affinity': '-1.1275749206542969', 'bde': '71.293396', 'bde_diff': '0.11693573'}"
+CC(=N)CN(N)N(O)C(O)=C1[N]N1,123.23021040643964,"{'max_spin': '0.5390191', 'spin_buried_vol': '28.79037', 'ionization_energy': '0.582980751991272', 'electron_affinity': '-0.750187873840332', 'bde': '71.68072', 'bde_diff': '-5.701744'}"
+C=C=C(C)N[O],104.22371226549147,"{'max_spin': '0.3434125', 'spin_buried_vol': '24.842346', 'ionization_energy': '1.1155147552490234', 'electron_affinity': '-0.713462769985199', 'bde': '68.8159', 'bde_diff': '5.350113'}"
+C#CC1=NN[N]N2OC(=C=O)C#CN2O1,145.41579393403873,"{'max_spin': '0.15530075', 'spin_buried_vol': '38.772297', 'ionization_energy': '0.514573335647583', 'electron_affinity': '-0.4036177396774292', 'bde': '76.990486', 'bde_diff': '2.4169388'}"
+CN([O])N(O)O,146.21964515958513,"{'max_spin': '0.45892513', 'spin_buried_vol': '39.543358', 'ionization_energy': '0.6389225125312805', 'electron_affinity': '-0.2875545620918274', 'bde': '71.19631', 'bde_diff': '1.4404144'}"
+N#CN([O])C(ON)=C1C=N1,154.55528231178013,"{'max_spin': '0.42830646', 'spin_buried_vol': '34.63371', 'ionization_energy': '0.8342708349227905', 'electron_affinity': '-0.2507460415363312', 'bde': '78.07255', 'bde_diff': '9.509621'}"
+COOC(C)(O)N([O])O,169.25442969799042,"{'max_spin': '0.48555762', 'spin_buried_vol': '43.53231', 'ionization_energy': '1.0509912967681885', 'electron_affinity': '-0.22185859084129333', 'bde': '70.824974', 'bde_diff': '0.0'}"
+NNC#CN([O])NN,141.89689652408873,"{'max_spin': '0.41010046', 'spin_buried_vol': '37.121384', 'ionization_energy': '0.6475704908370972', 'electron_affinity': '-0.23838117718696594', 'bde': '75.53326', 'bde_diff': '-4.5383835'}"
+NC(=O)C1=C=CCN(N)c2[c]c#cn2O1,116.25575202703476,"{'max_spin': '0.34810212', 'spin_buried_vol': '33.66086', 'ionization_energy': '0.7732800841331482', 'electron_affinity': '-0.0653841570019722', 'bde': '118.64123', 'bde_diff': '-42.141586'}"
+C#CC(=C=N)N([O])O,135.09126526117325,"{'max_spin': '0.44124362', 'spin_buried_vol': '32.153446', 'ionization_energy': '0.6381025314331055', 'electron_affinity': '-0.21736374497413635', 'bde': '68.2434', 'bde_diff': '-7.489605'}"
+NN([O])OCC1=NC#C1,104.97901749610901,"{'max_spin': '0.40557888', 'spin_buried_vol': '34.06646', 'ionization_energy': '0.3662164509296417', 'electron_affinity': '-0.668237566947937', 'bde': '72.753876', 'bde_diff': '3.9183578'}"
+CCN(C#C[NH])NN,78.56589288370952,"{'max_spin': '0.37092316', 'spin_buried_vol': '20.9185', 'ionization_energy': '0.32080012559890747', 'electron_affinity': '-0.510278046131134', 'bde': '79.38806', 'bde_diff': '-7.516014'}"
+NNONN=C1[N]N1,139.16758739948273,"{'max_spin': '0.7261881', 'spin_buried_vol': '25.476994', 'ionization_energy': '0.9131654500961304', 'electron_affinity': '-0.22004267573356628', 'bde': '71.55366', 'bde_diff': '0.0'}"
+CN=NC#CN(C)N(N=N[O])C(N)=O,79.19619396754675,"{'max_spin': '0.48154068', 'spin_buried_vol': '21.236614', 'ionization_energy': '1.1846442222595215', 'electron_affinity': '0.23994922637939453', 'bde': '82.50742', 'bde_diff': '-0.8015747'}"
+C=C[N]C(=CC)NN,114.17727090631212,"{'max_spin': '0.3207814', 'spin_buried_vol': '42.352974', 'ionization_energy': '1.1834958791732788', 'electron_affinity': '-0.5652344822883606', 'bde': '80.45184', 'bde_diff': '-2.7771225'}"
+C#C[C]1N=CC(=N)c2nc1c(N=C=O)o2,162.77547228336334,"{'max_spin': '0.17902058', 'spin_buried_vol': '46.7265', 'ionization_energy': '1.4971083402633667', 'electron_affinity': '-0.07847320288419724', 'bde': '64.81363', 'bde_diff': '31.863014'}"
+CC(O)=N[O],96.75653898715973,"{'max_spin': '0.52446955', 'spin_buried_vol': '22.980017', 'ionization_energy': '1.4836862087249756', 'electron_affinity': '0.05942777544260025', 'bde': '86.67483', 'bde_diff': '-1.8056183'}"
+C=CN(N)N([O])C#CN,135.82054471969604,"{'max_spin': '0.4253018', 'spin_buried_vol': '33.62966', 'ionization_energy': '0.6454756259918213', 'electron_affinity': '-0.1833777129650116', 'bde': '77.07841', 'bde_diff': '4.8392105'}"
+C=C(O)N([O])O,156.3379030908857,"{'max_spin': '0.42385983', 'spin_buried_vol': '36.901886', 'ionization_energy': '1.1707959175109863', 'electron_affinity': '-0.3387033939361572', 'bde': '70.145515', 'bde_diff': '0.0'}"
+N=COC1=[C]ON2C#CN(OC=NO2)OON1C(N)=O,91.94440732683454,"{'max_spin': '0.2626564', 'spin_buried_vol': '43.128925', 'ionization_energy': '1.5484923124313354', 'electron_affinity': '0.5536414980888367', 'bde': '110.87968', 'bde_diff': '-11.330421'}"
+CC(O)=CN(N)[O],95.8226944378444,"{'max_spin': '0.38523012', 'spin_buried_vol': '36.442764', 'ionization_energy': '0.27913951873779297', 'electron_affinity': '-0.6381805539131165', 'bde': '73.12754', 'bde_diff': '-4.2374954'}"
+C#CCN([O])C#C,104.51692807674408,"{'max_spin': '0.52792674', 'spin_buried_vol': '30.913265', 'ionization_energy': '1.6505674123764038', 'electron_affinity': '-0.21724048256874084', 'bde': '72.87766', 'bde_diff': '9.387718'}"
+C#CNNN[O],140.23484147446496,"{'max_spin': '0.52114415', 'spin_buried_vol': '25.910076', 'ionization_energy': '0.8082301020622253', 'electron_affinity': '-0.47310158610343933', 'bde': '68.2297', 'bde_diff': '1.5024185'}"
+CN(O)C#CN([O])NNNO,137.31520188919134,"{'max_spin': '0.39842153', 'spin_buried_vol': '31.782658', 'ionization_energy': '0.775000274181366', 'electron_affinity': '-0.11256685107946396', 'bde': '73.922935', 'bde_diff': '-8.075989'}"
+C[N]NO,93.61863684654236,"{'max_spin': '0.712536', 'spin_buried_vol': '29.245436', 'ionization_energy': '-0.04495101794600487', 'electron_affinity': '-1.4591106176376343', 'bde': '74.98425', 'bde_diff': '-5.4178696'}"
+C1=NN2NCC2=N[N]1,165.58021505389897,"{'max_spin': '0.26979554', 'spin_buried_vol': '36.359295', 'ionization_energy': '0.9493721723556519', 'electron_affinity': '-0.15973946452140808', 'bde': '78.39462', 'bde_diff': '-1.7324677'}"
+CN(C)C(C(N)=NC(O)=C1C(N)C1(N)N[O])=C(N)OO,81.83004593849182,"{'max_spin': '0.41078556', 'spin_buried_vol': '27.369324', 'ionization_energy': '-0.03430980071425438', 'electron_affinity': '-0.9037570953369141', 'bde': '72.251335', 'bde_diff': '-0.36650085'}"
+CN(O)[N]OC(=C=N)N(O)C1=NO1,95.94260668754579,"{'max_spin': '0.51744807', 'spin_buried_vol': '48.43128', 'ionization_energy': '0.23510369658470154', 'electron_affinity': '-0.6346659064292908', 'bde': '77.09767', 'bde_diff': '-11.074234'}"
+C#CN(N[O])N(C)O,136.9149285980633,"{'max_spin': '0.4998047', 'spin_buried_vol': '31.304283', 'ionization_energy': '1.2643917798995972', 'electron_affinity': '-0.13996097445487976', 'bde': '73.77173', 'bde_diff': '-0.6912918'}"
+C=C[N]N(C)N(O)C#CN,79.02868843078613,"{'max_spin': '0.495205', 'spin_buried_vol': '25.341259', 'ionization_energy': '0.1315871775150299', 'electron_affinity': '-0.5844883322715759', 'bde': '74.51537', 'bde_diff': '1.8164825'}"
+O=C=C1N[N]N1,93.36924004554749,"{'max_spin': '0.6695126', 'spin_buried_vol': '26.844872', 'ionization_energy': '-0.0009697338100522757', 'electron_affinity': '-1.316365361213684', 'bde': '71.53235', 'bde_diff': '0.43415833'}"
+N=NC=C=C1C#C[N]NO1,166.87990966226374,"{'max_spin': '0.28270146', 'spin_buried_vol': '37.407375', 'ionization_energy': '1.1172839403152466', 'electron_affinity': '0.014995582401752472', 'bde': '76.99048', 'bde_diff': '-15.469475'}"
+[O]NC1=CC2=C=C21,90.13044315576553,"{'max_spin': '0.33122516', 'spin_buried_vol': '29.212444', 'ionization_energy': '0.28980639576911926', 'electron_affinity': '-0.6082744002342224', 'bde': '69.98332', 'bde_diff': '-11.044296'}"
+NNN=NC1=C(ON(N)N([O])N(O)NN)N=N1,135.8431650144713,"{'max_spin': '0.2553003', 'spin_buried_vol': '30.615662', 'ionization_energy': '0.5512635111808777', 'electron_affinity': '-0.19021648168563843', 'bde': '75.658226', 'bde_diff': '-1.7798309'}"
+N=C=C[N]O,102.2643049955368,"{'max_spin': '0.50806576', 'spin_buried_vol': '27.667593', 'ionization_energy': '0.2761319875717163', 'electron_affinity': '-0.9785082936286926', 'bde': '73.93829', 'bde_diff': '-9.88118'}"
+NC#CN(O)N=N[O],50.61050450801848,"{'max_spin': '0.46247882', 'spin_buried_vol': '20.397783', 'ionization_energy': '1.2855244874954224', 'electron_affinity': '0.4210655987262726', 'bde': '83.69857', 'bde_diff': '-5.264633'}"
+C#CN[N]C(=C=O)C#CN(C=O)N1N=NOOC#CO1,155.28450189317977,"{'max_spin': '0.35970005', 'spin_buried_vol': '39.773945', 'ionization_energy': '0.819281816482544', 'electron_affinity': '-0.4400853216648102', 'bde': '79.446365', 'bde_diff': '-4.749771'}"
+CC(=N)N(N)[O],145.11052553994315,"{'max_spin': '0.41453224', 'spin_buried_vol': '31.602734', 'ionization_energy': '0.9442768692970276', 'electron_affinity': '-0.5304788947105408', 'bde': '69.96464', 'bde_diff': '9.47541'}"
+C=CC(=C)N[O],82.2614917414529,"{'max_spin': '0.37555742', 'spin_buried_vol': '25.93325', 'ionization_energy': '1.4653408527374268', 'electron_affinity': '-0.6156762838363647', 'bde': '69.61053', 'bde_diff': '7.9188232'}"
+[O]N(O)N1C#CC1,92.47929573059082,"{'max_spin': '0.29543018', 'spin_buried_vol': '32.250805', 'ionization_energy': '-0.24482959508895874', 'electron_affinity': '-0.6297048330307007', 'bde': '73.79243', 'bde_diff': '0.0'}"
+C=NNNN=C=C1C[N]OO1,68.30728392941612,"{'max_spin': '0.7741423', 'spin_buried_vol': '29.974417', 'ionization_energy': '1.190627932548523', 'electron_affinity': '-0.7741106152534485', 'bde': '79.72378', 'bde_diff': '-3.1817932'}"
+CN([O])NO,124.71987880979265,"{'max_spin': '0.46884048', 'spin_buried_vol': '35.14762', 'ionization_energy': '0.5023999810218811', 'electron_affinity': '-0.5796024203300476', 'bde': '70.11414', 'bde_diff': '1.1644745'}"
+C#CC12C=C3C1=NC32N([O])ON,166.21485753570283,"{'max_spin': '0.36194107', 'spin_buried_vol': '40.246494', 'ionization_energy': '1.1387227773666382', 'electron_affinity': '-0.24478912353515625', 'bde': '73.15362', 'bde_diff': '11.285599'}"
+CC(=CN)OC#CN([O])O,132.74678993225098,"{'max_spin': '0.43837166', 'spin_buried_vol': '29.665373', 'ionization_energy': '0.643089234828949', 'electron_affinity': '-0.215343177318573', 'bde': '72.02842', 'bde_diff': '0.0'}"
+C#CC(N[O])=C(C)N,108.45419213495083,"{'max_spin': '0.34019038', 'spin_buried_vol': '27.570045', 'ionization_energy': '-0.008319463580846786', 'electron_affinity': '-1.1053270101547241', 'bde': '67.54334', 'bde_diff': '4.162033'}"
+CN(C)N([O])N(N)O,120.02942837987626,"{'max_spin': '0.46456555', 'spin_buried_vol': '39.25567', 'ionization_energy': '0.42068567872047424', 'electron_affinity': '-0.36081159114837646', 'bde': '74.32517', 'bde_diff': '-1.9617691'}"
+N=NNN([O])C#CN,130.009536921978,"{'max_spin': '0.46671596', 'spin_buried_vol': '29.570072', 'ionization_energy': '0.8241357207298279', 'electron_affinity': '-0.01570417732000351', 'bde': '76.99326', 'bde_diff': '-1.0048676'}"
+NNN(O)C#CN([O])O,145.16823633440902,"{'max_spin': '0.40393847', 'spin_buried_vol': '30.19', 'ionization_energy': '0.889862596988678', 'electron_affinity': '-0.08843889087438583', 'bde': '71.85648', 'bde_diff': '0.0'}"
+[NH]C=C(N)N(O)O,101.23107033967973,"{'max_spin': '0.33362994', 'spin_buried_vol': '44.257668', 'ionization_energy': '-0.4806341230869293', 'electron_affinity': '-1.1713556051254272', 'bde': '77.02536', 'bde_diff': '-7.101967'}"
+CON1C2=C=C3C(N=N)(OC1(O)C31N=N1)C2=C=C(N)[O],146.1368110179901,"{'max_spin': '0.5993506', 'spin_buried_vol': '50.08448', 'ionization_energy': '1.3071479797363281', 'electron_affinity': '-0.09090394526720047', 'bde': '72.13961', 'bde_diff': '-7.7710342'}"
+COC#CN(N)[O],161.50259006023407,"{'max_spin': '0.39407498', 'spin_buried_vol': '31.206339', 'ionization_energy': '0.8094820380210876', 'electron_affinity': '-0.3259512186050415', 'bde': '75.574684', 'bde_diff': '7.847481'}"
+[NH]C(N)=CN,107.88458192348482,"{'max_spin': '0.5022858', 'spin_buried_vol': '34.18095', 'ionization_energy': '-0.18064537644386292', 'electron_affinity': '-1.3408517837524414', 'bde': '76.98189', 'bde_diff': '-3.0867157'}"
+CC1(C)C2=C=C1O[N]N2,90.1781114424978,"{'max_spin': '0.9678146', 'spin_buried_vol': '40.573017', 'ionization_energy': '-0.19258001446723938', 'electron_affinity': '-1.2905410528182983', 'bde': '71.5551', 'bde_diff': '-3.7050629'}"
+NNN=C=C=C=C1N=C[N]NC1=O,174.8627258730786,"{'max_spin': '0.22336513', 'spin_buried_vol': '38.465023', 'ionization_energy': '1.0128591060638428', 'electron_affinity': '-0.08108984678983688', 'bde': '75.50912', 'bde_diff': '-0.09236908'}"
+COC#CC1=C(O)[N]1,153.27195949213845,"{'max_spin': '0.46240452', 'spin_buried_vol': '28.994135', 'ionization_energy': '0.7991865277290344', 'electron_affinity': '-0.29319527745246887', 'bde': '63.483322', 'bde_diff': '2.5021973'}"
+C#CNC1=C([O])C#C1,152.30092171047414,"{'max_spin': '0.421985', 'spin_buried_vol': '33.335056', 'ionization_energy': '0.9151393175125122', 'electron_affinity': '-0.10880175977945328', 'bde': '75.30326', 'bde_diff': '-4.8260117'}"
+[O]NN=C1OOC1=C=C1C=NO1,159.70892713751113,"{'max_spin': '0.26272625', 'spin_buried_vol': '27.731373', 'ionization_energy': '1.1289372444152832', 'electron_affinity': '-0.2077409327030182', 'bde': '71.81679', 'bde_diff': '8.537323'}"
+C=CC#CN(O)N[O],147.87226315907068,"{'max_spin': '0.4942969', 'spin_buried_vol': '27.310713', 'ionization_energy': '1.1274203062057495', 'electron_affinity': '-0.0174153670668602', 'bde': '72.43624', 'bde_diff': '4.3924866'}"
+NN[N]C=C=C1NN=CC2N=C=C2O1,80.81157876764026,"{'max_spin': '0.63028014', 'spin_buried_vol': '32.405212', 'ionization_energy': '0.25941479206085205', 'electron_affinity': '-0.686088502407074', 'bde': '77.13085', 'bde_diff': '-5.7016068'}"
+C#CN=N[O],87.66295708077296,"{'max_spin': '0.47326842', 'spin_buried_vol': '24.24272', 'ionization_energy': '2.4546055793762207', 'electron_affinity': '0.8683789372444153', 'bde': '80.02836', 'bde_diff': '43.2416'}"
+CC#CC(C)(OC(=NN([O])NO)N(O)O)C12C#CC1=N2,153.2044245004654,"{'max_spin': '0.30973643', 'spin_buried_vol': '43.691246', 'ionization_energy': '0.8210280537605286', 'electron_affinity': '-0.03651272505521774', 'bde': '71.343376', 'bde_diff': '-4.2217712'}"
+O=C(CO)[C]1COC2=C1C#C2,136.08745666912623,"{'max_spin': '0.37271523', 'spin_buried_vol': '33.187508', 'ionization_energy': '0.5843333005905151', 'electron_affinity': '-0.2513805329799652', 'bde': '73.96407', 'bde_diff': '3.857193'}"
+C#COC(C#N)=C(N)[O],121.97602254152298,"{'max_spin': '0.48744282', 'spin_buried_vol': '46.348164', 'ionization_energy': '1.8733437061309814', 'electron_affinity': '0.5191383957862854', 'bde': '70.46851', 'bde_diff': '10.360199'}"
+NC(OO)=C1[C]2OC2=C1OO,85.52361559867859,"{'max_spin': '0.53504336', 'spin_buried_vol': '37.275784', 'ionization_energy': '-0.09926826506853104', 'electron_affinity': '-0.30158036947250366', 'bde': '100.85288', 'bde_diff': '-30.876411'}"
+NC1(N([O])O)CC1,134.9605677127838,"{'max_spin': '0.50851107', 'spin_buried_vol': '41.987854', 'ionization_energy': '0.5275252461433411', 'electron_affinity': '-0.5533723831176758', 'bde': '70.59072', 'bde_diff': '0.0'}"
+CC(=CN(C#C[O])NN)OOOO,145.83945075103213,"{'max_spin': '0.3859796', 'spin_buried_vol': '48.28965', 'ionization_energy': '0.5405886173248291', 'electron_affinity': '-0.04719402641057968', 'bde': '65.637955', 'bde_diff': '7.7119293'}"
+CC#CNN([O])OON,125.41633372647422,"{'max_spin': '0.44721425', 'spin_buried_vol': '36.27959', 'ionization_energy': '0.8805055618286133', 'electron_affinity': '0.20935708284378052', 'bde': '75.832054', 'bde_diff': '-1.9361801'}"
+COC#CN=NN[O],141.06580133097512,"{'max_spin': '0.36461467', 'spin_buried_vol': '20.897514', 'ionization_energy': '1.1916091442108154', 'electron_affinity': '-0.19932237267494202', 'bde': '72.55296', 'bde_diff': '9.145515'}"
+C#CN(O)N([O])C#N,92.32311016321185,"{'max_spin': '0.48673913', 'spin_buried_vol': '33.414036', 'ionization_energy': '2.1693122386932373', 'electron_affinity': '0.6918551921844482', 'bde': '81.13439', 'bde_diff': '-3.4564896'}"
+C#CNN([O])C#CO,137.00948925529207,"{'max_spin': '0.41486204', 'spin_buried_vol': '36.6295', 'ionization_energy': '1.3011642694473267', 'electron_affinity': '0.13502022624015808', 'bde': '76.567375', 'bde_diff': '-10.850693'}"
+C#CNN([O])OC,135.75432920455933,"{'max_spin': '0.47435594', 'spin_buried_vol': '34.472126', 'ionization_energy': '0.7624934911727905', 'electron_affinity': '0.07764516025781631', 'bde': '73.908516', 'bde_diff': '2.5924835'}"
+C[N]C(N)=C=C(C)n1[nH]o[nH][nH]n2nc1-2,96.80118507146835,"{'max_spin': '0.36370423', 'spin_buried_vol': '39.986397', 'ionization_energy': '0.25507333874702454', 'electron_affinity': '-0.3453967869281769', 'bde': '92.02637', 'bde_diff': '-31.41689'}"
+N=C(O)N([O])O,126.59105277487208,"{'max_spin': '0.42412323', 'spin_buried_vol': '28.770084', 'ionization_energy': '1.518999695777893', 'electron_affinity': '-0.12008042633533478', 'bde': '68.548485', 'bde_diff': '0.0'}"
+C#CNN(N)[O],139.8504622067724,"{'max_spin': '0.50612515', 'spin_buried_vol': '33.584194', 'ionization_energy': '0.6435404419898987', 'electron_affinity': '-0.30113646388053894', 'bde': '72.42004', 'bde_diff': '3.24852'}"
+C=C=C(C#CN)C(=N)N[O],133.34008960212978,"{'max_spin': '0.4519491', 'spin_buried_vol': '27.311481', 'ionization_energy': '1.2359849214553833', 'electron_affinity': '-0.38876011967658997', 'bde': '74.82477', 'bde_diff': '4.982521'}"
+CC(=[N])N1C#CC(=C=C=NC2(N)C#C2)C2=C3C(=NN31)O2,112.0003051332065,"{'max_spin': '0.26998362', 'spin_buried_vol': '32.837383', 'ionization_energy': '0.5481796264648438', 'electron_affinity': '-0.17009618878364563', 'bde': '97.84735', 'bde_diff': '-2.3972473'}"
+CNN([O])C#CN,137.3351329905646,"{'max_spin': '0.4438073', 'spin_buried_vol': '37.623436', 'ionization_energy': '0.5877525806427002', 'electron_affinity': '-0.29509130120277405', 'bde': '74.83357', 'bde_diff': '8.650337'}"
+C=C(CC#CNO)N[O],85.09157695089067,"{'max_spin': '0.38338423', 'spin_buried_vol': '28.619358', 'ionization_energy': '1.3492544889450073', 'electron_affinity': '-0.6106799840927124', 'bde': '72.12127', 'bde_diff': '-0.850502'}"
+C#CN([O])C=C,112.73653192392416,"{'max_spin': '0.40341935', 'spin_buried_vol': '30.026676', 'ionization_energy': '1.6782606840133667', 'electron_affinity': '-0.11151830106973648', 'bde': '76.17548', 'bde_diff': '32.938187'}"
+CN([O])C1(CC2=CC#C2)C#C1,132.604936003685,"{'max_spin': '0.2610548', 'spin_buried_vol': '45.657677', 'ionization_energy': '-0.010559674352407455', 'electron_affinity': '-1.1356133222579956', 'bde': '70.70692', 'bde_diff': '10.139236'}"
+CC(O)N([O])O,156.5138776387487,"{'max_spin': '0.495022', 'spin_buried_vol': '38.744926', 'ionization_energy': '0.7979888916015625', 'electron_affinity': '-0.45314618945121765', 'bde': '70.22699', 'bde_diff': '0.0'}"
+NC1(C=N[O])C#CC(O)=NC2=C=NOC2(O)C(=O)C1=O,91.04625450713297,"{'max_spin': '0.57461536', 'spin_buried_vol': '37.968597', 'ionization_energy': '1.625028371810913', 'electron_affinity': '0.2680794298648834', 'bde': '82.90596', 'bde_diff': '3.828743'}"
+NN(O)C1=C2[N]N(NO)C#CC3=C4C#CC4=NC3(O2)O1,149.0874443905694,"{'max_spin': '0.25583807', 'spin_buried_vol': '47.55941', 'ionization_energy': '0.5956261157989502', 'electron_affinity': '0.14668765664100647', 'bde': '62.8966', 'bde_diff': '9.0203705'}"
+CN(C#CN)N(OO)ON(N)[O],109.06194958516531,"{'max_spin': '0.44882014', 'spin_buried_vol': '34.770634', 'ionization_energy': '0.26368770003318787', 'electron_affinity': '-0.4138316512107849', 'bde': '76.077545', 'bde_diff': '2.6555862'}"
+CNN([O])C#CNN,141.3849053127425,"{'max_spin': '0.41332558', 'spin_buried_vol': '37.973225', 'ionization_energy': '0.6080609560012817', 'electron_affinity': '-0.2751416862010956', 'bde': '74.92799', 'bde_diff': '-3.9331207'}"
+CCN([O])CC,136.76979716335023,"{'max_spin': '0.49766716', 'spin_buried_vol': '43.867912', 'ionization_energy': '0.7422939538955688', 'electron_affinity': '-0.9083771109580994', 'bde': '70.669975', 'bde_diff': '24.027496'}"
+C=C(C)C=CN[O],117.95551297494342,"{'max_spin': '0.33845863', 'spin_buried_vol': '21.396614', 'ionization_energy': '1.0548635721206665', 'electron_affinity': '-0.6359726786613464', 'bde': '69.93474', 'bde_diff': '-3.0963593'}"
+C#CN([O])N(C)O,142.01645981413975,"{'max_spin': '0.4687691', 'spin_buried_vol': '32.15756', 'ionization_energy': '1.2392246723175049', 'electron_affinity': '0.023380033671855927', 'bde': '76.09222', 'bde_diff': '-3.9688873'}"
+CN=C(NN)N[O],80.36471438407898,"{'max_spin': '0.36891997', 'spin_buried_vol': '23.810713', 'ionization_energy': '1.6611204147338867', 'electron_affinity': '-0.6592010855674744', 'bde': '69.47085', 'bde_diff': '7.8422623'}"
+NN([O])N(O)C#CNO,124.89697007622037,"{'max_spin': '0.4189331', 'spin_buried_vol': '38.21938', 'ionization_energy': '0.4544929563999176', 'electron_affinity': '-0.18651986122131348', 'bde': '73.610794', 'bde_diff': '-2.531662'}"
+N[N]C(=O)N1C(C2=NC(N=O)=N2)=NNC2=C=CN1C=N2,119.38009832586559,"{'max_spin': '0.14048958', 'spin_buried_vol': '27.57207', 'ionization_energy': '1.1357864141464233', 'electron_affinity': '0.14711496233940125', 'bde': '83.41217', 'bde_diff': '-5.9813766'}"
+C#COOC(=CC)N(N=N)C(=C=C1C#CO1)OC#C[NH],120.59877676623208,"{'max_spin': '0.20914799', 'spin_buried_vol': '20.149536', 'ionization_energy': '0.6659570336341858', 'electron_affinity': '-0.31917160749435425', 'bde': '86.326996', 'bde_diff': '-10.8063965'}"
+[O]N(C#CO)N=NO,114.29757030521122,"{'max_spin': '0.37477547', 'spin_buried_vol': '31.351486', 'ionization_energy': '1.442217469215393', 'electron_affinity': '0.2178311049938202', 'bde': '79.041245', 'bde_diff': '-13.275024'}"
+NN1C#CC2=CC([N]O)(C1)CN2NO,92.977138876915,"{'max_spin': '0.7029851', 'spin_buried_vol': '42.13178', 'ionization_energy': '1.006103754043579', 'electron_affinity': '-0.944669783115387', 'bde': '80.401436', 'bde_diff': '-8.412651'}"
+C=CN([O])N(O)OC,168.1063432097435,"{'max_spin': '0.3693035', 'spin_buried_vol': '36.571518', 'ionization_energy': '1.0071828365325928', 'electron_affinity': '-0.1373526155948639', 'bde': '71.07457', 'bde_diff': '4.068001'}"
+C#CC1O[C]1N(O)C1=CC#C1,89.73836426224028,"{'max_spin': '0.26094082', 'spin_buried_vol': '43.563614', 'ionization_energy': '-0.21415606141090393', 'electron_affinity': '-0.5305966138839722', 'bde': '100.25313', 'bde_diff': '-27.773048'}"
+CN=NN(N)C12C=NC13N[N]CN(O)C32C1=NN1,97.30615411485945,"{'max_spin': '0.42103058', 'spin_buried_vol': '43.346386', 'ionization_energy': '0.43993911147117615', 'electron_affinity': '-0.4398336708545685', 'bde': '84.60392', 'bde_diff': '-12.471634'}"
+CN([O])N=C1NC1C(N)=O,120.3834570646286,"{'max_spin': '0.5065538', 'spin_buried_vol': '30.445702', 'ionization_energy': '0.5129054188728333', 'electron_affinity': '-0.49228185415267944', 'bde': '72.42963', 'bde_diff': '6.286606'}"
+CCN1C=C2OC2=C[CH]C1,89.996000289917,"{'max_spin': '0.4736004', 'spin_buried_vol': '39.18287', 'ionization_energy': '-0.3530578911304474', 'electron_affinity': '-0.9738367199897766', 'bde': '76.80183', 'bde_diff': '0.0'}"
+N#CN(O)[N]O,111.63867703505925,"{'max_spin': '0.72385675', 'spin_buried_vol': '31.430082', 'ionization_energy': '1.2360888719558716', 'electron_affinity': '-0.3022746741771698', 'bde': '81.26184', 'bde_diff': '-7.892334'}"
+N=C=C=C(NN)N([O])NO,153.34366310494286,"{'max_spin': '0.48826036', 'spin_buried_vol': '34.85645', 'ionization_energy': '0.835315465927124', 'electron_affinity': '-0.2150866985321045', 'bde': '70.92408', 'bde_diff': '1.1929626'}"
+CN(O)N([O])C#CN,146.8646686077118,"{'max_spin': '0.40363848', 'spin_buried_vol': '42.046593', 'ionization_energy': '0.6490482091903687', 'electron_affinity': '-0.10274957865476608', 'bde': '75.426025', 'bde_diff': '-3.1832962'}"
+NC(=O)N(N)[O],154.49279401983534,"{'max_spin': '0.49311084', 'spin_buried_vol': '30.85927', 'ionization_energy': '1.099302053451538', 'electron_affinity': '-0.25355347990989685', 'bde': '71.21424', 'bde_diff': '9.453407'}"
+C#CON([O])O,107.58906360183444,"{'max_spin': '0.5035437', 'spin_buried_vol': '30.779953', 'ionization_energy': '1.044990062713623', 'electron_affinity': '0.2981279194355011', 'bde': '76.2674', 'bde_diff': '0.0'}"
+C=COOC=C([N]C)OO,167.84132063388824,"{'max_spin': '0.4668228', 'spin_buried_vol': '41.18246', 'ionization_energy': '0.9732014536857605', 'electron_affinity': '-0.2769228518009186', 'bde': '73.90741', 'bde_diff': '12.379074'}"
+C(=C=C1C#CN2N=C1C#CN1[N]N3NN2N13)=C1CO1,146.568467348814,"{'max_spin': '0.23576833', 'spin_buried_vol': '33.356884', 'ionization_energy': '0.7144989371299744', 'electron_affinity': '-0.1398281455039978', 'bde': '73.32924', 'bde_diff': '-0.06931305'}"
+C=C=C(C)C#CN[O],112.27862719127108,"{'max_spin': '0.32941478', 'spin_buried_vol': '25.678799', 'ionization_energy': '1.4466307163238525', 'electron_affinity': '-0.341377317905426', 'bde': '71.978455', 'bde_diff': '-0.76322937'}"
+C=CC12NOON(CO)N3C#CC1(N(C)O)N(N[N]3)O2,113.5193115557943,"{'max_spin': '0.31585267', 'spin_buried_vol': '54.049786', 'ionization_energy': '0.2357282042503357', 'electron_affinity': '-0.6500519514083862', 'bde': '75.1252', 'bde_diff': '-2.3991928'}"
+C1=CC[CH]N=C2C=NC=12,159.15841912371775,"{'max_spin': '0.39872754', 'spin_buried_vol': '42.966602', 'ionization_energy': '0.8005737662315369', 'electron_affinity': '-0.4384830892086029', 'bde': '78.79011', 'bde_diff': '0.0'}"
+[O]NN1C#C1,138.25166350603104,"{'max_spin': '0.30225986', 'spin_buried_vol': '31.93689', 'ionization_energy': '0.5515233874320984', 'electron_affinity': '-0.3636123836040497', 'bde': '72.16677', 'bde_diff': '7.2263794'}"
+C=CC(NN([O])O)=C1NON1O,113.46126936163222,"{'max_spin': '0.48292628', 'spin_buried_vol': '39.148872', 'ionization_energy': '0.22907397150993347', 'electron_affinity': '-0.3977186977863312', 'bde': '74.01791', 'bde_diff': '-11.970951'}"
+NNOCC#CN([O])O,143.63045234339577,"{'max_spin': '0.41422898', 'spin_buried_vol': '30.046392', 'ionization_energy': '1.2299085855484009', 'electron_affinity': '-0.052472881972789764', 'bde': '72.01888', 'bde_diff': '0.0'}"
+C#CC1(C(=N)NC#CN)ON([O])C1O,117.17655670642853,"{'max_spin': '0.69140714', 'spin_buried_vol': '26.746914', 'ionization_energy': '1.3563849925994873', 'electron_affinity': '-0.0790642723441124', 'bde': '72.94058', 'bde_diff': '6.8946075'}"
+N=C1C2=C=NC#CC(=O)C1=C2C([N]N)=C(O)NC=NO,144.4195204802922,"{'max_spin': '0.2541679', 'spin_buried_vol': '43.137783', 'ionization_energy': '0.5139079093933105', 'electron_affinity': '0.017459623515605927', 'bde': '75.85214', 'bde_diff': '-15.675663'}"
+COC(N)=C=C=C=C(C#N)[N]O,146.73288172483444,"{'max_spin': '0.29838482', 'spin_buried_vol': '39.639393', 'ionization_energy': '1.386133074760437', 'electron_affinity': '-0.04418214410543442', 'bde': '77.46327', 'bde_diff': '-6.4407578'}"
+C#CCC#C[O],86.59387416499001,"{'max_spin': '0.600543', 'spin_buried_vol': '34.354652', 'ionization_energy': '2.3580100536346436', 'electron_affinity': '0.6091628670692444', 'bde': '70.95827', 'bde_diff': '8.036354'}"
+C#C[C]1N=NN(N(C)N=O)C#CN(N(C)C#C)N1C#N,186.36989098787308,"{'max_spin': '0.21228251', 'spin_buried_vol': '46.984016', 'ionization_energy': '1.046242594718933', 'electron_affinity': '-0.2066650092601776', 'bde': '72.108315', 'bde_diff': '19.97802'}"
+CN(C#CN(O)O)N[O],138.00786401544298,"{'max_spin': '0.42126733', 'spin_buried_vol': '33.62482', 'ionization_energy': '0.560416579246521', 'electron_affinity': '-0.42519983649253845', 'bde': '73.10774', 'bde_diff': '-1.2512589'}"
+CC(=NO)C1(O)N=NC1=C(C#N)C#CN([O])NN,134.9056362701314,"{'max_spin': '0.2561029', 'spin_buried_vol': '29.97924', 'ionization_energy': '1.3158437013626099', 'electron_affinity': '0.11624152213335037', 'bde': '77.6882', 'bde_diff': '-1.5920792'}"
+N=C=C1C(=N)C2=C(N[O])N=C12,108.71978322948728,"{'max_spin': '0.25764358', 'spin_buried_vol': '31.13154', 'ionization_energy': '1.424760341644287', 'electron_affinity': '0.3970364034175873', 'bde': '71.41826', 'bde_diff': '-3.577179'}"
+C=C(C#CNN)N[O],84.16511145659855,"{'max_spin': '0.34734768', 'spin_buried_vol': '24.759804', 'ionization_energy': '1.300121545791626', 'electron_affinity': '-0.6239638328552246', 'bde': '69.937126', 'bde_diff': '0.6582184'}"
+N=CN([O])C#CO,125.6668574448143,"{'max_spin': '0.36915964', 'spin_buried_vol': '29.784344', 'ionization_energy': '1.5236555337905884', 'electron_affinity': '0.08828698843717575', 'bde': '79.36767', 'bde_diff': '-13.216263'}"
+C=CN([O])C#CC,130.7766373498099,"{'max_spin': '0.32720393', 'spin_buried_vol': '30.687765', 'ionization_energy': '1.4458311796188354', 'electron_affinity': '-0.2173108458518982', 'bde': '75.32786', 'bde_diff': '15.269997'}"
+C=CN([O])C#CO,149.904286299433,"{'max_spin': '0.34452385', 'spin_buried_vol': '37.59368', 'ionization_energy': '1.2743232250213623', 'electron_affinity': '-0.19080936908721924', 'bde': '75.232056', 'bde_diff': '-9.08065'}"
+NC(=CO)N([O])O,148.74019138302123,"{'max_spin': '0.42430696', 'spin_buried_vol': '37.59469', 'ionization_energy': '0.5926839709281921', 'electron_affinity': '-0.5097568035125732', 'bde': '69.72675', 'bde_diff': '-6.09029'}"
+CN([O])C#CN(O)O,165.9873902797699,"{'max_spin': '0.3633405', 'spin_buried_vol': '34.154415', 'ionization_energy': '0.9730404019355774', 'electron_affinity': '-0.30492478609085083', 'bde': '70.20701', 'bde_diff': '1.6494751'}"
+[O]NC#CONO,107.92693323748452,"{'max_spin': '0.38722515', 'spin_buried_vol': '25.386862', 'ionization_energy': '1.6434940099716187', 'electron_affinity': '-0.15542691946029663', 'bde': '72.206055', 'bde_diff': '2.1661682'}"
+CC1(N([O])O)C#CC1,107.64753695045198,"{'max_spin': '0.30247888', 'spin_buried_vol': '34.105244', 'ionization_energy': '0.37450850009918213', 'electron_affinity': '-0.6363763809204102', 'bde': '71.45936', 'bde_diff': '0.0'}"
+CC1C2=NC1(C1=N[C]=C1)N(NN)C#C2,146.92804428722178,"{'max_spin': '0.19673505', 'spin_buried_vol': '48.096004', 'ionization_energy': '0.9702864289283752', 'electron_affinity': '0.006044365465641022', 'bde': '111.283615', 'bde_diff': '-37.609344'}"
+C=C=C(C#CN)N([O])CO,153.56018903425763,"{'max_spin': '0.46874747', 'spin_buried_vol': '35.90298', 'ionization_energy': '0.6748029589653015', 'electron_affinity': '-0.466450572013855', 'bde': '69.45162', 'bde_diff': '12.483673'}"
+[O]NOC12N=C=C1C=N2,141.87738612719943,"{'max_spin': '0.65116143', 'spin_buried_vol': '35.631718', 'ionization_energy': '1.1878317594528198', 'electron_affinity': '0.004888705909252167', 'bde': '73.39242', 'bde_diff': '2.9492416'}"
+[O]N(CO)N=NC1=C=CNO1,88.9382314000811,"{'max_spin': '0.5653456', 'spin_buried_vol': '37.25656', 'ionization_energy': '0.10444150120019913', 'electron_affinity': '-0.5704764723777771', 'bde': '74.295784', 'bde_diff': '-15.672005'}"
+C=CC1=C2N3N4C#CC(C=N)=NC4=CN(C)[C](OC)C123,97.13893648982048,"{'max_spin': '0.22201146', 'spin_buried_vol': '58.23951', 'ionization_energy': '-0.4508913457393646', 'electron_affinity': '-1.0719068050384521', 'bde': '86.34722', 'bde_diff': '1.4975433'}"
+NN([O])C1=NN1,148.76578922782625,"{'max_spin': '0.316336', 'spin_buried_vol': '27.237864', 'ionization_energy': '1.1011017560958862', 'electron_affinity': '-0.29994913935661316', 'bde': '79.53374', 'bde_diff': '-5.5121155'}"
+COON1OC2(C)C(=CC2([O])N=N)OOOC2=C=C=C21,91.74219289847784,"{'max_spin': '0.39111972', 'spin_buried_vol': '33.090103', 'ionization_energy': '1.048552393913269', 'electron_affinity': '0.28672462701797485', 'bde': '104.765335', 'bde_diff': '-39.79367'}"
+CNNC#CN([O])O,133.1370027065277,"{'max_spin': '0.4332763', 'spin_buried_vol': '29.800817', 'ionization_energy': '0.668014645576477', 'electron_affinity': '-0.19618728756904602', 'bde': '71.99642', 'bde_diff': '-0.8989639'}"
+CON([O])C#CNN,152.62751644849777,"{'max_spin': '0.39005113', 'spin_buried_vol': '36.87372', 'ionization_energy': '0.7200340032577515', 'electron_affinity': '-0.25902530550956726', 'bde': '74.21427', 'bde_diff': '-3.450203'}"
+[O]N(C#CN(O)O)OO,121.14853304624556,"{'max_spin': '0.39216676', 'spin_buried_vol': '31.280472', 'ionization_energy': '1.1030396223068237', 'electron_affinity': '0.2141101360321045', 'bde': '73.13236', 'bde_diff': '-1.2758789'}"
+C=NC1=C2OOC3=NN3OON([O])C2(ON)N1O,140.11738974707467,"{'max_spin': '0.43640244', 'spin_buried_vol': '48.60002', 'ionization_energy': '1.2806183099746704', 'electron_affinity': '0.19609171152114868', 'bde': '76.10357', 'bde_diff': '-3.6815186'}"
+NCN([O])O,137.2636574081012,"{'max_spin': '0.49856254', 'spin_buried_vol': '33.632603', 'ionization_energy': '0.6426314115524292', 'electron_affinity': '-0.5834476351737976', 'bde': '72.525375', 'bde_diff': '0.0'}"
+[CH2]N=C(O)C1=C2C3=C4OC(=C(OC3)C3=C(C#C3)N42)O1,65.4092518389225,"{'max_spin': '0.24548344', 'spin_buried_vol': '27.683424', 'ionization_energy': '-0.25479623675346375', 'electron_affinity': '-0.9629390835762024', 'bde': '87.48533', 'bde_diff': '-6.407959'}"
+C#CN(N=N)N[O],136.48138105869293,"{'max_spin': '0.48183364', 'spin_buried_vol': '35.573063', 'ionization_energy': '1.554396390914917', 'electron_affinity': '0.04967690259218216', 'bde': '74.31681', 'bde_diff': '-0.8052826'}"
+C#CONN[O],144.12945052555628,"{'max_spin': '0.4909191', 'spin_buried_vol': '27.30243', 'ionization_energy': '1.1638522148132324', 'electron_affinity': '-0.2433985471725464', 'bde': '72.42601', 'bde_diff': '0.35979462'}"
+C=CN(O)N(OC(=C=O)C1(N=N)C#C1)C1=CCC1=N[O],129.3143771290779,"{'max_spin': '0.31555116', 'spin_buried_vol': '22.584145', 'ionization_energy': '0.8197159171104431', 'electron_affinity': '-0.20477542281150818', 'bde': '81.36434', 'bde_diff': '-16.38092'}"
+Nc1nn(N[O])[nH]1,96.8211122751236,"{'max_spin': '0.31427783', 'spin_buried_vol': '37.535004', 'ionization_energy': '-0.27688899636268616', 'electron_affinity': '-0.9519791007041931', 'bde': '71.80905', 'bde_diff': '5.9882126'}"
+ON1CN=C[N]N1,122.53344104119711,"{'max_spin': '0.32887724', 'spin_buried_vol': '33.413815', 'ionization_energy': '0.5887681245803833', 'electron_affinity': '-0.2590690553188324', 'bde': '81.052635', 'bde_diff': '-10.77253'}"
+C=c1nc2n([O])c(=C=C(N)N(CC)ONC)oon2o1,95.19739922455379,"{'max_spin': '0.3441663', 'spin_buried_vol': '31.810368', 'ionization_energy': '1.0225058794021606', 'electron_affinity': '0.26444342732429504', 'bde': '84.56434', 'bde_diff': '-2.6073837'}"
+NNN([O])C=CO,103.14344332047871,"{'max_spin': '0.43424138', 'spin_buried_vol': '40.337433', 'ionization_energy': '0.26921674609184265', 'electron_affinity': '-0.5278312563896179', 'bde': '69.60335', 'bde_diff': '1.4262543'}"
+C#CCC12N(C)OC13C(=C=C[O])C21OOC13C#CN=N,129.20420536398888,"{'max_spin': '0.21785899', 'spin_buried_vol': '60.67946', 'ionization_energy': '1.5586339235305786', 'electron_affinity': '0.35583779215812683', 'bde': '82.15528', 'bde_diff': '-14.116905'}"
+NN=NN(O)C#CN1N=C1N(O)N[O],154.25068295001984,"{'max_spin': '0.38334712', 'spin_buried_vol': '28.759514', 'ionization_energy': '0.7069495320320129', 'electron_affinity': '-0.35986337065696716', 'bde': '71.929405', 'bde_diff': '4.8125763'}"
+NC(=O)N(OO)C12C3=C1C1=C3C#CN=C([CH]1)N2C1=NO1,131.11020400268688,"{'max_spin': '0.1625594', 'spin_buried_vol': '43.044617', 'ionization_energy': '1.2885560989379883', 'electron_affinity': '0.27609673142433167', 'bde': '71.775764', 'bde_diff': '0.0'}"
+CC(=C=NC1=C2N=C1[C]=COC1=C=C12)C(O)C(N)C=O,111.20149540901184,"{'max_spin': '0.39659917', 'spin_buried_vol': '31.031454', 'ionization_energy': '0.7434887886047363', 'electron_affinity': '-0.031131230294704437', 'bde': '114.4285', 'bde_diff': '-41.592033'}"
+CC1(N(N)[O])C#C1,93.60234296321869,"{'max_spin': '0.31197673', 'spin_buried_vol': '34.20118', 'ionization_energy': '0.09143263846635818', 'electron_affinity': '-0.7793501019477844', 'bde': '70.10376', 'bde_diff': '9.127106'}"
+C#CC1(C(=O)N[O])C#COC1C,104.54100815951827,"{'max_spin': '0.4647625', 'spin_buried_vol': '47.560707', 'ionization_energy': '2.298677921295166', 'electron_affinity': '0.1143178716301918', 'bde': '81.05648', 'bde_diff': '6.0976944'}"
+ON1C#CN[N]C1,97.4383085370064,"{'max_spin': '0.48647103', 'spin_buried_vol': '34.639572', 'ionization_energy': '0.361364483833313', 'electron_affinity': '-0.7874431014060974', 'bde': '80.10072', 'bde_diff': '-8.970711'}"
+NC#CC1=C=N[N]1,110.95530593395233,"{'max_spin': '0.89251715', 'spin_buried_vol': '30.581163', 'ionization_energy': '1.4862536191940308', 'electron_affinity': '-0.02610516920685768', 'bde': '71.824715', 'bde_diff': '9.727669'}"
+CC#CN1CC=CN([O])N1,124.26014907870973,"{'max_spin': '0.3303275', 'spin_buried_vol': '28.922455', 'ionization_energy': '0.4939713180065155', 'electron_affinity': '-0.7237883806228638', 'bde': '73.4149', 'bde_diff': '-2.4817047'}"
+NC#CNN([O])O,107.72701078653336,"{'max_spin': '0.48790333', 'spin_buried_vol': '32.122177', 'ionization_energy': '0.3578573763370514', 'electron_affinity': '-0.16428884863853455', 'bde': '73.61059', 'bde_diff': '-2.3951645'}"
+CC#CN(NN[O])N(N)O,138.17907907281602,"{'max_spin': '0.5638433', 'spin_buried_vol': '29.126846', 'ionization_energy': '0.934273362159729', 'electron_affinity': '-0.5023856163024902', 'bde': '72.73771', 'bde_diff': '-0.010597229'}"
+C#CN([O])N(O)C(C)=NNC,113.77856573036738,"{'max_spin': '0.49626204', 'spin_buried_vol': '36.49976', 'ionization_energy': '0.40285781025886536', 'electron_affinity': '-0.18759390711784363', 'bde': '75.7382', 'bde_diff': '-3.5374756'}"
+C#CC(=O)N([O])O,102.1621647988047,"{'max_spin': '0.44491223', 'spin_buried_vol': '30.765503', 'ionization_energy': '1.9593387842178345', 'electron_affinity': '0.3142688572406769', 'bde': '74.36597', 'bde_diff': '0.0'}"
+CC([NH])=C1C#CC1=C=O,93.82603058644705,"{'max_spin': '0.50195783', 'spin_buried_vol': '35.658157', 'ionization_energy': '0.37798550724983215', 'electron_affinity': '-0.4027293026447296', 'bde': '80.57496', 'bde_diff': '0.0'}"
+COON([O])C#N,94.02926771129881,"{'max_spin': '0.5087803', 'spin_buried_vol': '31.626057', 'ionization_energy': '2.087981700897217', 'electron_affinity': '0.45318087935447693', 'bde': '78.43824', 'bde_diff': '20.242508'}"
+C=N[N]C#CO,126.96889948844913,"{'max_spin': '0.3256098', 'spin_buried_vol': '32.18734', 'ionization_energy': '0.690863847732544', 'electron_affinity': '-0.03171087056398392', 'bde': '80.38345', 'bde_diff': '-14.352676'}"
+CC=C=CN(N)[O],114.6036632316453,"{'max_spin': '0.4142286', 'spin_buried_vol': '34.14705', 'ionization_energy': '0.44711753726005554', 'electron_affinity': '-0.5888026356697083', 'bde': '72.218376', 'bde_diff': '8.706703'}"
+C=NC1=C(N([O])O)C#C1,122.40117042405265,"{'max_spin': '0.33069006', 'spin_buried_vol': '28.293087', 'ionization_energy': '0.4826641380786896', 'electron_affinity': '-0.3099040687084198', 'bde': '66.12571', 'bde_diff': '0.0'}"
+NN1C#C[N]C2=NN3C(=C=C=C=C=C4OO4)C213,86.06711543032102,"{'max_spin': '0.21308132', 'spin_buried_vol': '29.342527', 'ionization_energy': '1.1900506019592285', 'electron_affinity': '0.43513181805610657', 'bde': '82.31663', 'bde_diff': '-1.6064758'}"
+C=CC#CN([O])NO,144.84724251713072,"{'max_spin': '0.41917786', 'spin_buried_vol': '29.371122', 'ionization_energy': '1.2042677402496338', 'electron_affinity': '0.0007891878485679626', 'bde': '76.82873', 'bde_diff': '-4.3924866'}"
+CCC(O)=C1CN(OC)[N]1,122.38426357507706,"{'max_spin': '0.46897885', 'spin_buried_vol': '45.833206', 'ionization_energy': '-0.136576309800148', 'electron_affinity': '-1.2783929109573364', 'bde': '66.32306', 'bde_diff': '3.0955887'}"
+CNN(OC)C(=C=N)N(N)[O],87.76830279827118,"{'max_spin': '0.43448693', 'spin_buried_vol': '34.49265', 'ionization_energy': '0.1560053825378418', 'electron_affinity': '-0.657764732837677', 'bde': '74.55203', 'bde_diff': '-9.285278'}"
+N#Cn1oon([O])o1,74.68145442008974,"{'max_spin': '0.43336642', 'spin_buried_vol': '32.77257', 'ionization_energy': '3.3205368518829346', 'electron_affinity': '1.464088797569275', 'bde': '79.712746', 'bde_diff': '30.0'}"
+[NH]C(N)=Cn1[nH]n1N=C=NN1OC1=C=C1OC2=C1C#C2,165.78847797002112,"{'max_spin': '0.19936468', 'spin_buried_vol': '48.36135', 'ionization_energy': '0.7008066773414612', 'electron_affinity': '-0.31323474645614624', 'bde': '79.76242', 'bde_diff': '0.0'}"
+CCC#CN([O])N(O)O,144.020612431424,"{'max_spin': '0.4117113', 'spin_buried_vol': '31.998253', 'ionization_energy': '1.1629513502120972', 'electron_affinity': '0.10616301745176315', 'bde': '74.80282', 'bde_diff': '-0.8539505'}"
+C=C1C2=C1C1(C#CC1=C=COC(C)C)[C](C)N2,73.04630786180496,"{'max_spin': '0.3161784', 'spin_buried_vol': '38.85523', 'ionization_energy': '-0.6798660755157471', 'electron_affinity': '-1.1205333471298218', 'bde': '87.00908', 'bde_diff': '-8.075485'}"
+NC1=C2C([O])=NC2=C(C2=NC#C2)OOC2(C=N2)N1N=O,118.33603385516574,"{'max_spin': '0.34960604', 'spin_buried_vol': '34.991734', 'ionization_energy': '1.2244073152542114', 'electron_affinity': '0.25448518991470337', 'bde': '72.2698', 'bde_diff': '8.349998'}"
+N=NN(O)C#C[N]NO,147.2381259884153,"{'max_spin': '0.3336775', 'spin_buried_vol': '32.21502', 'ionization_energy': '0.6028181314468384', 'electron_affinity': '-0.3569622337818146', 'bde': '71.3515', 'bde_diff': '0.9423065'}"
+COC(=CN)N([O])O,88.7513860974993,"{'max_spin': '0.4258079', 'spin_buried_vol': '31.178143', 'ionization_energy': '0.17911332845687866', 'electron_affinity': '-0.7402806282043457', 'bde': '68.501205', 'bde_diff': '0.0'}"
+[CH]=C(C)N(O)N(C=N)N1C#CNN(N=C(N)N)ON1N,83.7118934733527,"{'max_spin': '0.58947664', 'spin_buried_vol': '36.239567', 'ionization_energy': '0.401497483253479', 'electron_affinity': '-0.32430046796798706', 'bde': '111.63297', 'bde_diff': '-37.67076'}"
+C#CCC1=C2N=C2N=CO[N]C1,105.08245873451233,"{'max_spin': '0.6208512', 'spin_buried_vol': '34.131725', 'ionization_energy': '1.1896110773086548', 'electron_affinity': '-0.47820064425468445', 'bde': '81.307785', 'bde_diff': '-6.827675'}"
+C#CN([O])N(O)NNN,146.2241663868938,"{'max_spin': '0.5075545', 'spin_buried_vol': '33.21555', 'ionization_energy': '1.1905224323272705', 'electron_affinity': '0.07506082206964493', 'bde': '74.68488', 'bde_diff': '-5.461052'}"
+C[N]ON(N)NN,70.14753031730652,"{'max_spin': '0.7942492', 'spin_buried_vol': '34.85999', 'ionization_energy': '0.9118747115135193', 'electron_affinity': '-1.2380775213241577', 'bde': '83.371414', 'bde_diff': '-10.008118'}"
+CONN([O])C1C#CC1=C1C#CO1,112.57582432883126,"{'max_spin': '0.25048074', 'spin_buried_vol': '36.88212', 'ionization_energy': '0.2735181152820587', 'electron_affinity': '-0.49330106377601624', 'bde': '70.87818', 'bde_diff': '5.431259'}"
+C#CN(C=O)N[O],101.26741766929626,"{'max_spin': '0.51783955', 'spin_buried_vol': '27.159395', 'ionization_energy': '1.794061303138733', 'electron_affinity': '-0.044461362063884735', 'bde': '75.91509', 'bde_diff': '3.7847748'}"
+COC#CN(O)N[O],153.42250790766306,"{'max_spin': '0.4625595', 'spin_buried_vol': '27.442015', 'ionization_energy': '1.0916543006896973', 'electron_affinity': '-0.06369464844465256', 'bde': '72.43624', 'bde_diff': '2.7957'}"
+CC=NC1=C2OC3(N)C1=C=C2C(=N)[N]ON3OC(C)=N,99.17026487418582,"{'max_spin': '0.80758953', 'spin_buried_vol': '50.492416', 'ionization_energy': '1.2000490427017212', 'electron_affinity': '0.19273248314857483', 'bde': '84.90787', 'bde_diff': '1.6702499'}"
+CC1=CCN=NN1N1N=C(C=N[O])C(C=O)=C(NO)O1,114.90977044190682,"{'max_spin': '0.40076995', 'spin_buried_vol': '24.93959', 'ionization_energy': '0.9861629009246826', 'electron_affinity': '0.10748262703418732', 'bde': '79.97437', 'bde_diff': '-4.4990005'}"
+C=CN([O])N=N,136.04807816020082,"{'max_spin': '0.41634312', 'spin_buried_vol': '35.327602', 'ionization_energy': '1.4295567274093628', 'electron_affinity': '0.1156487688422203', 'bde': '72.64616', 'bde_diff': '3.81456'}"
+NC#CN(O)N([O])O,124.57965910434723,"{'max_spin': '0.44442382', 'spin_buried_vol': '37.067795', 'ionization_energy': '0.47417518496513367', 'electron_affinity': '-0.06460624188184738', 'bde': '73.94887', 'bde_diff': '0.0'}"
+C#CN([O])CC,96.19713054384505,"{'max_spin': '0.48953578', 'spin_buried_vol': '30.677578', 'ionization_energy': '1.3993864059448242', 'electron_affinity': '-0.4767008125782013', 'bde': '70.61257', 'bde_diff': '21.945145'}"
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+NN=C=CN([O])NC(=C=CC1OC2=C(C#C2)O1)N=O,128.88193697588784,"{'max_spin': '0.329828', 'spin_buried_vol': '36.415165', 'ionization_energy': '0.4669429361820221', 'electron_affinity': '-0.3787938058376312', 'bde': '71.61724', 'bde_diff': '8.570343'}"
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+C#CC(=C)N[O],95.88839688471386,"{'max_spin': '0.34189558', 'spin_buried_vol': '24.78652', 'ionization_energy': '1.6568571329116821', 'electron_affinity': '-0.4934978783130646', 'bde': '69.80129', 'bde_diff': '5.0589905'}"
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+N=C=C(C#CN[O])C1=COOC#C1,160.71726071834564,"{'max_spin': '0.30235988', 'spin_buried_vol': '25.835255', 'ionization_energy': '0.8734256029129028', 'electron_affinity': '-0.277461975812912', 'bde': '71.978455', 'bde_diff': '-6.93824'}"
+C=C1OC(=O)C23N=C1C21OC1(N([O])N(O)O)C#CO3,120.91356294495719,"{'max_spin': '0.33371982', 'spin_buried_vol': '39.456577', 'ionization_energy': '1.5376098155975342', 'electron_affinity': '0.43827536702156067', 'bde': '74.37327', 'bde_diff': '-0.72029877'}"
+C=C=C=C(O)N([O])NO,158.86753678321838,"{'max_spin': '0.48089778', 'spin_buried_vol': '32.912426', 'ionization_energy': '1.009446620941162', 'electron_affinity': '-0.16821441054344177', 'bde': '69.90371', 'bde_diff': '-3.6134186'}"
+C=C(C#CN([O])O)OO,136.3169100880623,"{'max_spin': '0.29764518', 'spin_buried_vol': '26.19917', 'ionization_energy': '1.3814741373062134', 'electron_affinity': '0.0796234980225563', 'bde': '72.641716', 'bde_diff': '0.0'}"
+[CH]=C1OC1=C=C1OC=C=C1N(N)CC(C)=O,114.30674901178904,"{'max_spin': '0.38608763', 'spin_buried_vol': '45.124237', 'ionization_energy': '0.509211003780365', 'electron_affinity': '-0.3096067011356354', 'bde': '112.99526', 'bde_diff': '-34.931526'}"
+C=C(OC)C(O)=C1C2=NC2N2NC2=C2OC21N=NC[NH],108.2457080568586,"{'max_spin': '0.77764374', 'spin_buried_vol': '23.46668', 'ionization_energy': '0.9128689765930176', 'electron_affinity': '-0.1913023591041565', 'bde': '101.84771', 'bde_diff': '-30.922531'}"
+[CH2]C=C=C=C1C2=NC3=C4ON(C(N)=C=N3)N4C#CC12O,146.56762342367853,"{'max_spin': '0.19361271', 'spin_buried_vol': '25.172348', 'ionization_energy': '0.7856483459472656', 'electron_affinity': '-0.1955948770046234', 'bde': '77.84385', 'bde_diff': '0.0'}"
+CC(C=O)C1(C(=C=N)[N]N)OC(=O)C2=NN2C2=NN=C21,146.19302517388547,"{'max_spin': '0.33037028', 'spin_buried_vol': '44.563377', 'ionization_energy': '1.02487051486969', 'electron_affinity': '0.04544324427843094', 'bde': '81.239365', 'bde_diff': '-19.086971'}"
+CC12CN=C(O)C3=NC(=N1)C3=C2N([O])N=NCO,104.07487543140138,"{'max_spin': '0.3350799', 'spin_buried_vol': '39.42264', 'ionization_energy': '1.3162667751312256', 'electron_affinity': '0.37354186177253723', 'bde': '73.84726', 'bde_diff': '1.8035126'}"
+CN([O])C#CN1C(=C(OC#N)N(OO)C(N)N)ON1C,132.3953126839229,"{'max_spin': '0.32912517', 'spin_buried_vol': '27.64028', 'ionization_energy': '0.5813053846359253', 'electron_affinity': '-0.22234362363815308', 'bde': '70.440926', 'bde_diff': '14.415588'}"
+C#CN([O])N=C=C1C(O)=C(N)C#CC2=NC#CC3=NC123,140.13408214279582,"{'max_spin': '0.2375696', 'spin_buried_vol': '27.83545', 'ionization_energy': '1.1219537258148193', 'electron_affinity': '0.11580977588891983', 'bde': '78.36364', 'bde_diff': '-5.048683'}"
+C=C(OC(=C=C1C#CC1=C1C2C=CC12C)N=O)N(C)[NH],111.84058019093106,"{'max_spin': '0.27289468', 'spin_buried_vol': '35.89382', 'ionization_energy': '0.4434087574481964', 'electron_affinity': '-0.602039635181427', 'bde': '79.54182', 'bde_diff': '0.0'}"
+NNC#CON[O],152.53684949874878,"{'max_spin': '0.4710238', 'spin_buried_vol': '26.08804', 'ionization_energy': '0.9015240669250488', 'electron_affinity': '-0.3309033215045929', 'bde': '74.41416', 'bde_diff': '-1.8304749'}"
+NNC#CON[O],152.53684949874878,"{'max_spin': '0.4710238', 'spin_buried_vol': '26.08804', 'ionization_energy': '0.9015240669250488', 'electron_affinity': '-0.3309033215045929', 'bde': '74.41416', 'bde_diff': '-1.8304749'}"
+C#CNN([O])OO,117.29681398187365,"{'max_spin': '0.47995162', 'spin_buried_vol': '35.05928', 'ionization_energy': '1.026527762413025', 'electron_affinity': '0.2584722638130188', 'bde': '74.982056', 'bde_diff': '1.0014801'}"
+CC#CN([O])C=N,117.1628795415163,"{'max_spin': '0.36671168', 'spin_buried_vol': '29.76872', 'ionization_energy': '1.6948117017745972', 'electron_affinity': '0.06765422970056534', 'bde': '80.55328', 'bde_diff': '10.044571'}"
+C#CN([O])N(N)N,124.28802697147643,"{'max_spin': '0.5107684', 'spin_buried_vol': '31.794333', 'ionization_energy': '0.8651048541069031', 'electron_affinity': '-0.06404539942741394', 'bde': '79.833824', 'bde_diff': '3.734703'}"
+C#CC([O])=C=CN,106.79032597584384,"{'max_spin': '0.57583916', 'spin_buried_vol': '38.669247', 'ionization_energy': '1.415547490119934', 'electron_affinity': '0.11214498430490494', 'bde': '84.65248', 'bde_diff': '-0.7891998'}"
+C#CNN([O])NN,135.41595363616943,"{'max_spin': '0.47608423', 'spin_buried_vol': '34.220165', 'ionization_energy': '0.7551311254501343', 'electron_affinity': '-0.11369190365076065', 'bde': '70.969795', 'bde_diff': '3.0708313'}"
+NC(O)C#CN([O])O,142.74785191672188,"{'max_spin': '0.37698913', 'spin_buried_vol': '30.111235', 'ionization_energy': '1.2561299800872803', 'electron_affinity': '-0.04628164321184158', 'bde': '72.105385', 'bde_diff': '0.0'}"
+CON([O])OC#CN,134.27729731798172,"{'max_spin': '0.43343863', 'spin_buried_vol': '33.50202', 'ionization_energy': '0.6032850742340088', 'electron_affinity': '0.05785680562257767', 'bde': '76.96508', 'bde_diff': '9.165222'}"
+CCC=C=CN[O],104.61390407596315,"{'max_spin': '0.42152902', 'spin_buried_vol': '21.642433', 'ionization_energy': '1.1213337182998657', 'electron_affinity': '-0.619551956653595', 'bde': '68.50361', 'bde_diff': '6.3706436'}"
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+Cc1c(O)c#cn1[O],162.81451659543174,"{'max_spin': '0.34273645', 'spin_buried_vol': '38.374634', 'ionization_energy': '0.6703109741210938', 'electron_affinity': '-0.367738276720047', 'bde': '67.67187', 'bde_diff': '5.4239197'}"
+NC#CN([O])NN(O)O,138.09608807734082,"{'max_spin': '0.46684307', 'spin_buried_vol': '33.05707', 'ionization_energy': '0.8292742967605591', 'electron_affinity': '-0.1265728771686554', 'bde': '77.836845', 'bde_diff': '-1.908432'}"
+N=CC#CN([O])N(O)O,106.3471338067736,"{'max_spin': '0.42352504', 'spin_buried_vol': '32.838833', 'ionization_energy': '1.3551405668258667', 'electron_affinity': '0.3023757040500641', 'bde': '75.69326', 'bde_diff': '-1.7443924'}"
+COC([O])=C=C1C#CC1,136.4711047410965,"{'max_spin': '0.53664607', 'spin_buried_vol': '43.146774', 'ionization_energy': '0.5714619159698486', 'electron_affinity': '-0.2745753526687622', 'bde': '68.74113', 'bde_diff': '20.320168'}"
+CNON([O])C#COC,150.3779116251639,"{'max_spin': '0.42322892', 'spin_buried_vol': '31.851833', 'ionization_energy': '0.9476476907730103', 'electron_affinity': '-0.07276920229196548', 'bde': '74.19193', 'bde_diff': '12.3955'}"
+CC(=NC#CN[O])NO,149.18281613928932,"{'max_spin': '0.44438326', 'spin_buried_vol': '25.381882', 'ionization_energy': '0.8355452418327332', 'electron_affinity': '-0.42047908902168274', 'bde': '72.259636', 'bde_diff': '-6.7005234'}"
+C=C(N(O)O)N(O)N[O],163.53475024870463,"{'max_spin': '0.46279392', 'spin_buried_vol': '37.429096', 'ionization_energy': '1.0903767347335815', 'electron_affinity': '-0.21723121404647827', 'bde': '71.938774', 'bde_diff': '-2.4509048'}"
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+CC#CN([N]C)N(C)NO,87.45703303813934,"{'max_spin': '0.58886296', 'spin_buried_vol': '41.90018', 'ionization_energy': '0.2609180510044098', 'electron_affinity': '-1.0428203344345093', 'bde': '85.399414', 'bde_diff': '-13.244591'}"
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+N=NN=C=C=C(C#CN)N([O])O,139.33349486121108,"{'max_spin': '0.42707288', 'spin_buried_vol': '31.473457', 'ionization_energy': '0.8697194457054138', 'electron_affinity': '-0.05294158309698105', 'bde': '67.22423', 'bde_diff': '0.0'}"
+[O]C1=C(C2=CONC2)C#C1,127.67284297943115,"{'max_spin': '0.62400866', 'spin_buried_vol': '33.873276', 'ionization_energy': '0.8375759720802307', 'electron_affinity': '0.05701020359992981', 'bde': '67.99885', 'bde_diff': '10.512474'}"
+N=C1[CH]C2=C(CO)C1=C2,173.95258980989456,"{'max_spin': '0.2805557', 'spin_buried_vol': '48.845108', 'ionization_energy': '1.0161503553390503', 'electron_affinity': '-0.44833409786224365', 'bde': '77.706764', 'bde_diff': '-14.26796'}"
+CN(O)N([O])O,126.69430191176278,"{'max_spin': '0.5213644', 'spin_buried_vol': '37.737305', 'ionization_energy': '0.5235686898231506', 'electron_affinity': '-0.0679812952876091', 'bde': '72.63673', 'bde_diff': '-1.4404144'}"
+CN(O)C#C[N]O,97.06170511245726,"{'max_spin': '0.50538594', 'spin_buried_vol': '25.398409', 'ionization_energy': '0.42735210061073303', 'electron_affinity': '-0.536878764629364', 'bde': '70.35777', 'bde_diff': '0.16599274'}"
+CN1ONOONC1=C=C(N)[O],152.44525289535522,"{'max_spin': '0.42658353', 'spin_buried_vol': '48.77443', 'ionization_energy': '1.3651752471923828', 'electron_affinity': '-0.0747288390994072', 'bde': '66.55863', 'bde_diff': '7.689888'}"
+[O]N(O)C1=CC#C1,133.66037692342485,"{'max_spin': '0.28397775', 'spin_buried_vol': '35.68058', 'ionization_energy': '0.4985005259513855', 'electron_affinity': '-0.5892577767372131', 'bde': '69.65985', 'bde_diff': '0.0'}"
+NNN(N)N1C#CC=NNON1[O],131.0294064283371,"{'max_spin': '0.446806', 'spin_buried_vol': '47.065166', 'ionization_energy': '0.7321215271949768', 'electron_affinity': '-0.0369996652007103', 'bde': '81.65212', 'bde_diff': '-7.013077'}"
+C=NC1=C(N(O)[N]N(O)O)C=C1,106.04768368601799,"{'max_spin': '0.24392761', 'spin_buried_vol': '43.244064', 'ionization_energy': '-0.15602385997772217', 'electron_affinity': '-0.713765561580658', 'bde': '75.945496', 'bde_diff': '-8.277641'}"
+N=CCOC#CN([O])O,157.6163599171809,"{'max_spin': '0.42531902', 'spin_buried_vol': '29.836079', 'ionization_energy': '1.0657429695129395', 'electron_affinity': '-0.04202186316251755', 'bde': '72.02842', 'bde_diff': '0.0'}"
+C=CC#CN([O])NNN,161.8511877655983,"{'max_spin': '0.39528963', 'spin_buried_vol': '31.61567', 'ionization_energy': '1.0183712244033813', 'electron_affinity': '-0.14096730947494507', 'bde': '75.67022', 'bde_diff': '-7.0076294'}"
+[O]N(O)N=CO,131.83645296096802,"{'max_spin': '0.5056188', 'spin_buried_vol': '32.117393', 'ionization_energy': '0.6449882388114929', 'electron_affinity': '-0.16630056500434875', 'bde': '69.34365', 'bde_diff': '0.0'}"
+C=CN(C)[O],117.1694962126868,"{'max_spin': '0.35099435', 'spin_buried_vol': '28.953503', 'ionization_energy': '1.0973613262176514', 'electron_affinity': '-0.65146404504776', 'bde': '68.596214', 'bde_diff': '22.465103'}"
+[O]NNNC#CO,134.44346094982964,"{'max_spin': '0.48743436', 'spin_buried_vol': '26.392147', 'ionization_energy': '0.6600288152694702', 'electron_affinity': '-0.547385036945343', 'bde': '68.2297', 'bde_diff': '-3.2151718'}"
+[O]N(O)CC#CC1OO1,162.85736429691315,"{'max_spin': '0.4272477', 'spin_buried_vol': '34.21975', 'ionization_energy': '1.0686990022659302', 'electron_affinity': '-0.37562933564186096', 'bde': '72.48243', 'bde_diff': '0.0'}"
+COC#CN(O)[N]O,77.8249992472785,"{'max_spin': '0.60248923', 'spin_buried_vol': '31.643995', 'ionization_energy': '0.3738880157470703', 'electron_affinity': '-0.6312254071235657', 'bde': '79.79797', 'bde_diff': '-7.3617325'}"
+NN(O)C#CCON([O])O,128.49556103774478,"{'max_spin': '0.50747085', 'spin_buried_vol': '32.607597', 'ionization_energy': '0.5817740559577942', 'electron_affinity': '-0.006075970828533173', 'bde': '74.36454', 'bde_diff': '0.0'}"
+NNC#CNNN([O])O,109.93289354869297,"{'max_spin': '0.48961928', 'spin_buried_vol': '33.480255', 'ionization_energy': '0.3920469582080841', 'electron_affinity': '-0.24133628606796265', 'bde': '74.12295', 'bde_diff': '-6.326332'}"
+C1#CC2=NN2OOC[N]1,82.35820186138153,"{'max_spin': '0.5174785', 'spin_buried_vol': '33.23213', 'ionization_energy': '2.0716400146484375', 'electron_affinity': '0.8327825665473938', 'bde': '84.17488', 'bde_diff': '6.6200333'}"
+CC=C(O)NN([O])O,111.23139828443527,"{'max_spin': '0.48694888', 'spin_buried_vol': '35.578842', 'ionization_energy': '0.3168170750141144', 'electron_affinity': '-0.19849902391433716', 'bde': '73.94058', 'bde_diff': '-3.0243683'}"
+NNNC#CN(O)N([O])O,118.76655798298972,"{'max_spin': '0.446389', 'spin_buried_vol': '37.084526', 'ionization_energy': '0.4206804931163788', 'electron_affinity': '-0.0948595330119133', 'bde': '73.94887', 'bde_diff': '-5.443878'}"
+C#CON([O])N(C=C)NO,118.53776697601593,"{'max_spin': '0.57426745', 'spin_buried_vol': '39.69206', 'ionization_energy': '1.0077285766601562', 'electron_affinity': '0.14371833205223083', 'bde': '79.59229', 'bde_diff': '-7.305725'}"
+CC#CN(N[O])N(C)O,148.55073925427027,"{'max_spin': '0.5047234', 'spin_buried_vol': '30.484531', 'ionization_energy': '1.1458444595336914', 'electron_affinity': '-0.17393487691879272', 'bde': '73.91643', 'bde_diff': '-0.88119507'}"
+N=C=C(N)N([O])O,112.31983172042028,"{'max_spin': '0.45796695', 'spin_buried_vol': '30.698786', 'ionization_energy': '0.4627571702003479', 'electron_affinity': '-0.4524693787097931', 'bde': '69.84368', 'bde_diff': '-5.1078033'}"
+[O]NOC#CO,148.13927881206786,"{'max_spin': '0.47566327', 'spin_buried_vol': '26.084469', 'ionization_energy': '1.1221789121627808', 'electron_affinity': '-0.2551478147506714', 'bde': '74.41417', 'bde_diff': '-5.11631'}"
+CCC#CC(O)(ONO)C(=O)[C]=C=N,89.75642897401536,"{'max_spin': '0.4456178', 'spin_buried_vol': '45.22357', 'ionization_energy': '2.474508762359619', 'electron_affinity': '0.8147704005241394', 'bde': '102.87852', 'bde_diff': '-29.810043'}"
+C[CH]C(C)=C=C=C=C=C=CN(O)O,99.81432252270835,"{'max_spin': '0.2513821', 'spin_buried_vol': '31.214891', 'ionization_energy': '0.4220905601978302', 'electron_affinity': '-0.6104623079299927', 'bde': '80.569756', 'bde_diff': '-11.2846985'}"
+N#CN([O])C1=CC1=C=C=C=C=C=CO,131.0987377911806,"{'max_spin': '0.46693677', 'spin_buried_vol': '33.223686', 'ionization_energy': '0.9726967811584473', 'electron_affinity': '-0.10870752483606339', 'bde': '83.81577', 'bde_diff': '-13.324631'}"
+C#CC(C#C)N[O],73.79695749282837,"{'max_spin': '0.5344837', 'spin_buried_vol': '25.521141', 'ionization_energy': '1.625383973121643', 'electron_affinity': '-0.6762504577636719', 'bde': '72.84748', 'bde_diff': '-0.089149475'}"
+CC1=C=NN1N[O],142.36295678785868,"{'max_spin': '0.32275644', 'spin_buried_vol': '35.555153', 'ionization_energy': '0.5860320329666138', 'electron_affinity': '-0.6052061915397644', 'bde': '73.11996', 'bde_diff': '0.08496857'}"
+NNC#CN(O)N([O])O,125.35320099762507,"{'max_spin': '0.444733', 'spin_buried_vol': '37.020195', 'ionization_energy': '0.4819834530353546', 'electron_affinity': '-0.07287406176328659', 'bde': '73.94887', 'bde_diff': '-2.905571'}"
+C=C(CO)N([O])O,165.25168088504248,"{'max_spin': '0.38388166', 'spin_buried_vol': '39.529587', 'ionization_energy': '1.064235806465149', 'electron_affinity': '-0.43078234791755676', 'bde': '69.78342', 'bde_diff': '0.0'}"
+OCC=NC1=C2C=C1OC#C[N]O2,165.69472473859787,"{'max_spin': '0.29379788', 'spin_buried_vol': '30.384619', 'ionization_energy': '0.768531322479248', 'electron_affinity': '-0.3662621080875397', 'bde': '74.847946', 'bde_diff': '-1.3504868'}"
+C#CN(C#CN([O])O)C=C,150.04696962024485,"{'max_spin': '0.35236442', 'spin_buried_vol': '30.36994', 'ionization_energy': '1.01128351688385', 'electron_affinity': '0.013194508850574493', 'bde': '71.85648', 'bde_diff': '0.0'}"
+N=C=C(NO)N([O])O,127.05519862685884,"{'max_spin': '0.41583332', 'spin_buried_vol': '31.409447', 'ionization_energy': '0.5190030932426453', 'electron_affinity': '-0.3820763826370239', 'bde': '69.3962', 'bde_diff': '-3.4090195'}"
+C#CN(NN)N[O],160.25878071784973,"{'max_spin': '0.5050329', 'spin_buried_vol': '35.510426', 'ionization_energy': '1.0130608081817627', 'electron_affinity': '-0.28063979744911194', 'bde': '72.84815', 'bde_diff': '3.6637497'}"
+COC(=O)C1=C(C(=N[O])ON)C#CC(=N)C1=C=C1C#C1,117.93533983400891,"{'max_spin': '0.2690902', 'spin_buried_vol': '34.237637', 'ionization_energy': '1.0340465307235718', 'electron_affinity': '0.13218903541564941', 'bde': '83.22613', 'bde_diff': '2.3236847'}"
+[O]N1C#CN(O)NCN1,133.72834399768283,"{'max_spin': '0.34814805', 'spin_buried_vol': '27.129625', 'ionization_energy': '0.6073904633522034', 'electron_affinity': '-0.06590279191732407', 'bde': '73.670555', 'bde_diff': '0.0'}"
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+CN(O)N1O[N]C2=C=NC23C1=C1CN3N=C1O,115.05527794361115,"{'max_spin': '0.9224929', 'spin_buried_vol': '36.179924', 'ionization_energy': '0.6515783667564392', 'electron_affinity': '-0.1677878201007843', 'bde': '65.123375', 'bde_diff': '6.698372'}"
+C=CN1OOOC#CC2=NOC23C=CC=C(O)[N]ON13,166.35811385938098,"{'max_spin': '0.1938555', 'spin_buried_vol': '33.833233', 'ionization_energy': '1.1559685468673706', 'electron_affinity': '-0.2512331008911133', 'bde': '66.76189', 'bde_diff': '-3.0643616'}"
+O=C1N=C2CC3(O2)C(=O)C(=CO)[CH]N1N3C#CO,103.7414291075298,"{'max_spin': '0.36864513', 'spin_buried_vol': '36.54024', 'ionization_energy': '0.32206112146377563', 'electron_affinity': '-0.7182161211967468', 'bde': '78.31519', 'bde_diff': '-13.218735'}"
+C#CC(N)(O)C12N=NN([O])OC(O)=C(N=N)C1(CC)O2,155.21187254360743,"{'max_spin': '0.31695688', 'spin_buried_vol': '36.594143', 'ionization_energy': '1.2283213138580322', 'electron_affinity': '-0.007424108684062958', 'bde': '73.30856', 'bde_diff': '-8.89978'}"
+C1#CO[N]C=N1,116.95230692625046,"{'max_spin': '0.29719368', 'spin_buried_vol': '31.81199', 'ionization_energy': '2.156322479248047', 'electron_affinity': '0.7281256318092346', 'bde': '76.58156', 'bde_diff': '28.57238'}"
+CC(=C=O)N([O])O,148.8449940596308,"{'max_spin': '0.38851634', 'spin_buried_vol': '31.509855', 'ionization_energy': '0.669110894203186', 'electron_affinity': '-0.3239913582801819', 'bde': '69.87828', 'bde_diff': '0.0'}"
+[O]NN(O)C(=CO)NO,127.9239551595279,"{'max_spin': '0.40963534', 'spin_buried_vol': '37.120884', 'ionization_energy': '0.48865848779678345', 'electron_affinity': '-0.3698693811893463', 'bde': '72.09113', 'bde_diff': '-10.237522'}"
+ON1C[CH]C2=CN3C#CC4=NC43C2=N1,92.53520297152657,"{'max_spin': '0.3031077', 'spin_buried_vol': '35.576973', 'ionization_energy': '0.4086191654205322', 'electron_affinity': '-0.575186014175415', 'bde': '82.21461', 'bde_diff': '-9.674881'}"
+[O]N(O)C1=NO1,118.76703711705548,"{'max_spin': '0.4717749', 'spin_buried_vol': '24.206821', 'ionization_energy': '1.7263792753219604', 'electron_affinity': '0.07910291105508804', 'bde': '76.47246', 'bde_diff': '0.0'}"
+C#CN(O)N[N]N,96.19429003766604,"{'max_spin': '0.6367264', 'spin_buried_vol': '33.997276', 'ionization_energy': '-0.1556714028120041', 'electron_affinity': '-1.2166491746902466', 'bde': '68.654655', 'bde_diff': '4.0058823'}"
+[C]#CC1=C2N=c3nc(c4n3N=4)N1C13N=C1OOC3(C)O2,72.12111557381493,"{'max_spin': '0.3697587', 'spin_buried_vol': '27.589724', 'ionization_energy': '1.7714591026306152', 'electron_affinity': '0.7666120529174805', 'bde': '121.02013', 'bde_diff': '-18.914757'}"
+[O]N(NO)C1=C=N1,128.69331117187227,"{'max_spin': '0.35382113', 'spin_buried_vol': '31.659641', 'ionization_energy': '0.5103820562362671', 'electron_affinity': '-0.3966160714626312', 'bde': '72.29661', 'bde_diff': '-0.46540833'}"
+N=C(O)N([O])C#CN,149.00790323529924,"{'max_spin': '0.44642192', 'spin_buried_vol': '29.812006', 'ionization_energy': '1.1424365043640137', 'electron_affinity': '0.04584139585494995', 'bde': '75.37377', 'bde_diff': '8.802086'}"
+[O]N(O)C#CN(O)NO,144.56380672327109,"{'max_spin': '0.40961015', 'spin_buried_vol': '30.254751', 'ionization_energy': '0.9438561797142029', 'electron_affinity': '-0.030846409499645233', 'bde': '71.85648', 'bde_diff': '0.0'}"
+[O]N(O)C#CNN(O)O,133.970405459404,"{'max_spin': '0.41800934', 'spin_buried_vol': '29.870872', 'ionization_energy': '0.8270831108093262', 'electron_affinity': '-0.013013534247875214', 'bde': '71.99642', 'bde_diff': '0.0'}"
+C#CN(N)N(C)[O],159.48024047272546,"{'max_spin': '0.46632186', 'spin_buried_vol': '40.98755', 'ionization_energy': '0.6568819880485535', 'electron_affinity': '-0.4592324495315552', 'bde': '73.155495', 'bde_diff': '11.226097'}"
+[O]N(O)OC1=NN1,133.5895009402718,"{'max_spin': '0.4575725', 'spin_buried_vol': '32.649647', 'ionization_energy': '0.8985069990158081', 'electron_affinity': '0.09436086565256119', 'bde': '75.191', 'bde_diff': '-2.8101883'}"
+N=N[C]=C1N=NC1=C=C=C=O,72.04742336273193,"{'max_spin': '0.65284586', 'spin_buried_vol': '29.689716', 'ionization_energy': '0.8626654148101807', 'electron_affinity': '0.524575412273407', 'bde': '101.53772', 'bde_diff': '-39.140335'}"
+CN([O])OCC#CN,138.9644873227392,"{'max_spin': '0.47991773', 'spin_buried_vol': '36.36319', 'ionization_energy': '0.6465303301811218', 'electron_affinity': '-0.6017596125602722', 'bde': '71.371765', 'bde_diff': '11.624855'}"
+[O]N(O)N(O)C#CO,135.8938103509801,"{'max_spin': '0.44364738', 'spin_buried_vol': '37.229378', 'ionization_energy': '0.7349554300308228', 'electron_affinity': '0.12209651619195938', 'bde': '73.94887', 'bde_diff': '-8.483482'}"
+NN1C#CN(N([O])O)N=N1,142.5083418339491,"{'max_spin': '0.36615613', 'spin_buried_vol': '37.151913', 'ionization_energy': '0.937037467956543', 'electron_affinity': '0.09580046683549881', 'bde': '74.075264', 'bde_diff': '0.0'}"
+N#CNC=CN(O)N[O],107.37994557619095,"{'max_spin': '0.4448193', 'spin_buried_vol': '29.62091', 'ionization_energy': '0.38190868496894836', 'electron_affinity': '-0.3421820104122162', 'bde': '71.761894', 'bde_diff': '-3.6931915'}"
+[O]N1C#COOCN1,127.20493082489286,"{'max_spin': '0.30140814', 'spin_buried_vol': '27.099838', 'ionization_energy': '1.1407430171966553', 'electron_affinity': '0.18751433491706848', 'bde': '74.771095', 'bde_diff': '4.609001'}"
+NC1=C(N[O])N=C1OC#CO,150.313979689564,"{'max_spin': '0.235005', 'spin_buried_vol': '32.439617', 'ionization_energy': '0.6340734958648682', 'electron_affinity': '-0.5735036134719849', 'bde': '69.3807', 'bde_diff': '-9.842304'}"
+C#CN1OC23C#CC4=C5C2=C4C13C(=O)C5(O)[N]N,159.68599052088604,"{'max_spin': '0.3681975', 'spin_buried_vol': '50.70031', 'ionization_energy': '0.7096222639083862', 'electron_affinity': '-0.38453996181488037', 'bde': '82.01706', 'bde_diff': '-0.89860535'}"
+C#CN([O])OC,139.1111530661583,"{'max_spin': '0.4215596', 'spin_buried_vol': '30.561703', 'ionization_energy': '1.27347731590271', 'electron_affinity': '-0.16280582547187805', 'bde': '74.508224', 'bde_diff': '24.512642'}"
+NC=C=C1N=C1N([O])NN,132.76659773077284,"{'max_spin': '0.30514163', 'spin_buried_vol': '32.919', 'ionization_energy': '0.5243103504180908', 'electron_affinity': '-0.32313042879104614', 'bde': '76.59522', 'bde_diff': '0.03466034'}"
+CN(N)C#CNN[O],101.0462223291397,"{'max_spin': '0.49423093', 'spin_buried_vol': '27.522305', 'ionization_energy': '0.40322503447532654', 'electron_affinity': '-0.6770809292793274', 'bde': '72.29381', 'bde_diff': '-4.7634125'}"
+NN1N=NOC2(C#CC3(N=C4C=[C]CC5(N=C35)O4)O2)O1,122.67043781280518,"{'max_spin': '0.4210906', 'spin_buried_vol': '43.724968', 'ionization_energy': '1.3720773458480835', 'electron_affinity': '-0.0042935386300086975', 'bde': '108.34539', 'bde_diff': '-28.920532'}"
+C#CN([O])N=C,114.7403614372015,"{'max_spin': '0.491421', 'spin_buried_vol': '28.798841', 'ionization_energy': '1.7278016805648804', 'electron_affinity': '0.040169380605220795', 'bde': '77.55001', 'bde_diff': '26.055054'}"
+CC(=O)C#C[N]NN,138.98200291395187,"{'max_spin': '0.30013266', 'spin_buried_vol': '28.988636', 'ionization_energy': '0.6720384359359741', 'electron_affinity': '-0.11459813266992569', 'bde': '71.85834', 'bde_diff': '1.0799179'}"
+CON1[N]OOCC23C#CC2=C1O3,125.29601182256425,"{'max_spin': '0.29645133', 'spin_buried_vol': '37.327995', 'ionization_energy': '0.4264790713787079', 'electron_affinity': '-0.40043362975120544', 'bde': '68.72473', 'bde_diff': '29.233711'}"
+CC#CN(N)N(C)N[O],145.06752715791976,"{'max_spin': '0.49290192', 'spin_buried_vol': '38.764736', 'ionization_energy': '0.6560215950012207', 'electron_affinity': '-0.5611530542373657', 'bde': '72.06031', 'bde_diff': '2.7693253'}"
+[O]NN(O)C#CN(O)O,134.2362898439169,"{'max_spin': '0.440244', 'spin_buried_vol': '27.611776', 'ionization_energy': '0.9304625988006592', 'electron_affinity': '0.013186611235141754', 'bde': '72.43624', 'bde_diff': '-0.5797577'}"
+CC=C=CN([O])O,144.82545647450854,"{'max_spin': '0.43847898', 'spin_buried_vol': '32.65422', 'ionization_energy': '0.6242735981941223', 'electron_affinity': '-0.3439481258392334', 'bde': '68.484695', 'bde_diff': '0.0'}"
+NNC(O)=C=C=CN([O])O,142.99900673968452,"{'max_spin': '0.4379316', 'spin_buried_vol': '32.752434', 'ionization_energy': '0.6267258524894714', 'electron_affinity': '-0.32327690720558167', 'bde': '69.28506', 'bde_diff': '-8.86961'}"
+[O]N(O)C12OOC#CC13C#CC2=N3,146.25287913637501,"{'max_spin': '0.42774108', 'spin_buried_vol': '43.36209', 'ionization_energy': '1.4745115041732788', 'electron_affinity': '0.09007347375154495', 'bde': '73.474304', 'bde_diff': '0.0'}"
+N=NN([O])C1=C2OC21N,141.54240780004432,"{'max_spin': '0.35334313', 'spin_buried_vol': '35.57835', 'ionization_energy': '0.8771809935569763', 'electron_affinity': '0.09610866755247116', 'bde': '72.22623', 'bde_diff': '1.8118744'}"
+NN([O])C#CN(N)O,144.6474239230156,"{'max_spin': '0.36258823', 'spin_buried_vol': '31.663465', 'ionization_energy': '0.735052227973938', 'electron_affinity': '-0.2053392231464386', 'bde': '75.15861', 'bde_diff': '0.0'}"
+CC(O)=C=C=C1C#CN(O)NC(OOO)=NC(=C=[N])O1,163.86778593063354,"{'max_spin': '0.35335612', 'spin_buried_vol': '41.6284', 'ionization_energy': '0.9636636972427368', 'electron_affinity': '-0.16799351572990417', 'bde': '60.64192', 'bde_diff': '9.3086815'}"
+CNN([O])C#CON,157.72761825152804,"{'max_spin': '0.41107288', 'spin_buried_vol': '37.83065', 'ionization_energy': '0.8866473436355591', 'electron_affinity': '-0.14089170098304749', 'bde': '75.21729', 'bde_diff': '10.166267'}"
+NNC#CN(O)N[O],143.05197428805488,"{'max_spin': '0.4353141', 'spin_buried_vol': '27.293724', 'ionization_energy': '0.8532087802886963', 'electron_affinity': '-0.1470147967338562', 'bde': '72.43624', 'bde_diff': '-1.4413681'}"
+C#CN([N]ON=C(CC#N)N1NC(C)(O)C1=N)ONN,149.58196234703064,"{'max_spin': '0.6409608', 'spin_buried_vol': '43.26938', 'ionization_energy': '0.756895124912262', 'electron_affinity': '-0.38191118836402893', 'bde': '79.7705', 'bde_diff': '-2.319992'}"
+C=C1NC1=C1NN([O])C1=O,129.7259064912796,"{'max_spin': '0.42096084', 'spin_buried_vol': '25.773949', 'ionization_energy': '0.8664065003395081', 'electron_affinity': '0.07323714345693588', 'bde': '73.58639', 'bde_diff': '-7.7107773'}"
+C#CN([O])N(O)NO,123.23596616302218,"{'max_spin': '0.5009917', 'spin_buried_vol': '33.018612', 'ionization_energy': '1.448590636253357', 'electron_affinity': '0.1741752326488495', 'bde': '74.80542', 'bde_diff': '-3.076332'}"
+NN1C#CN(N=O)C(=C2NN2O)N1[O],164.59889161586761,"{'max_spin': '0.22895032', 'spin_buried_vol': '51.205013', 'ionization_energy': '0.8711823225021362', 'electron_affinity': '0.0750649943947792', 'bde': '76.70896', 'bde_diff': '-1.2512665'}"
+C=C=C=CN([O])O,148.72204738855362,"{'max_spin': '0.44010305', 'spin_buried_vol': '32.739418', 'ionization_energy': '0.7749655842781067', 'electron_affinity': '-0.22958704829216003', 'bde': '69.28506', 'bde_diff': '0.0'}"
+C[N]N=c1c2c1=NC1=NC(=C=2)C(C2=NC2)=NC#CC1=O,107.67198664801461,"{'max_spin': '0.27324623', 'spin_buried_vol': '44.87278', 'ionization_energy': '1.239856481552124', 'electron_affinity': '0.25151291489601135', 'bde': '83.848915', 'bde_diff': '8.420105'}"
+C#CN([O])C#CCC,93.27680781270777,"{'max_spin': '0.40811333', 'spin_buried_vol': '27.090576', 'ionization_energy': '1.7910076379776', 'electron_affinity': '0.060070447623729706', 'bde': '82.691574', 'bde_diff': '5.117714'}"
+[O]N(O)NC#CN(O)O,120.62442215851374,"{'max_spin': '0.49345094', 'spin_buried_vol': '32.087997', 'ionization_energy': '0.5066170692443848', 'electron_affinity': '0.04020459204912186', 'bde': '73.61059', 'bde_diff': '-1.6141663'}"
+C#CN(N(CO)C(N)=CO)C12[N]N(CO1)O2,120.29294715608872,"{'max_spin': '0.83027804', 'spin_buried_vol': '44.595253', 'ionization_energy': '0.9056771397590637', 'electron_affinity': '-0.5166159868240356', 'bde': '81.602165', 'bde_diff': '-20.967236'}"
+COC#CN([O])N(O)OC,146.69738398705212,"{'max_spin': '0.41570276', 'spin_buried_vol': '35.05058', 'ionization_energy': '1.0438607931137085', 'electron_affinity': '0.086461640894413', 'bde': '76.7116', 'bde_diff': '-1.3098679'}"
+NC1=C=CN=N[N]1,121.41949009895325,"{'max_spin': '0.4573816', 'spin_buried_vol': '44.28857', 'ionization_energy': '1.7151639461517334', 'electron_affinity': '0.39588865637779236', 'bde': '74.408646', 'bde_diff': '2.9712982'}"
+N=NN1NN=C=C(N([O])O)OC2=NN(O1)C2=O,160.39624828100204,"{'max_spin': '0.49234775', 'spin_buried_vol': '43.52494', 'ionization_energy': '1.1627721786499023', 'electron_affinity': '-0.0016317591071128845', 'bde': '71.20673', 'bde_diff': '0.0'}"
+CN([O])ON,138.09900421755654,"{'max_spin': '0.4891746', 'spin_buried_vol': '34.037853', 'ionization_energy': '0.7210185527801514', 'electron_affinity': '-0.5838144421577454', 'bde': '71.99281', 'bde_diff': '12.353439'}"
+CC1=C(C(=C=O)C#COCO)C(C)(C#CNC#N)N1[O],142.44149774312973,"{'max_spin': '0.3457444', 'spin_buried_vol': '34.728718', 'ionization_energy': '0.6205981373786926', 'electron_affinity': '-0.6537333726882935', 'bde': '70.24877', 'bde_diff': '10.679619'}"
+CCN(N)C#CN[O],141.860196684088,"{'max_spin': '0.41015676', 'spin_buried_vol': '25.848043', 'ionization_energy': '0.7842199802398682', 'electron_affinity': '-0.5091467499732971', 'bde': '71.07913', 'bde_diff': '-1.3078461'}"
+C#CCC#C[N]O,100.74127846956253,"{'max_spin': '0.49426684', 'spin_buried_vol': '25.45462', 'ionization_energy': '1.65053129196167', 'electron_affinity': '-0.35522177815437317', 'bde': '73.884544', 'bde_diff': '-2.6137772'}"
+CN(O)C1(C)C#CC2=N[N]N(C#CO1)N=N2,126.94957518577576,"{'max_spin': '0.17340481', 'spin_buried_vol': '35.619816', 'ionization_energy': '1.892383098602295', 'electron_affinity': '0.7296423316001892', 'bde': '72.80105', 'bde_diff': '-0.37904358'}"
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+C#CN([O])ON,131.2334025502205,"{'max_spin': '0.46734676', 'spin_buried_vol': '29.60074', 'ionization_energy': '1.3732744455337524', 'electron_affinity': '-0.12683779001235962', 'bde': '73.64785', 'bde_diff': '14.987671'}"
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+CC(=CNC#N)C1=NC2=C(C#C2)C(=O)[CH]1,94.76503957169396,"{'max_spin': '0.2592129', 'spin_buried_vol': '46.883217', 'ionization_energy': '1.4806146621704102', 'electron_affinity': '0.49608495831489563', 'bde': '83.38691', 'bde_diff': '-2.2691803'}"
+CC=C=C(C)C#CC(C)N[O],79.56396342175347,"{'max_spin': '0.48993865', 'spin_buried_vol': '25.768707', 'ionization_energy': '1.2859395742416382', 'electron_affinity': '-0.9412556290626526', 'bde': '72.02407', 'bde_diff': '6.0723114'}"
+CC#CN(NC)NN[O],141.66381789956773,"{'max_spin': '0.48844874', 'spin_buried_vol': '28.916824', 'ionization_energy': '0.9286938309669495', 'electron_affinity': '-0.5030853152275085', 'bde': '73.76939', 'bde_diff': '-2.255333'}"
+CCN([O])N1C=N1,144.33559960126877,"{'max_spin': '0.4864191', 'spin_buried_vol': '43.656555', 'ionization_energy': '0.7863466739654541', 'electron_affinity': '-0.6349881887435913', 'bde': '71.36199', 'bde_diff': '23.828812'}"
+C#CC12C#CC3=C(N=N3)OOC(=C1N=NC#N)C2=C[NH],96.27675491571429,"{'max_spin': '0.2095885', 'spin_buried_vol': '29.345005', 'ionization_energy': '1.8814324140548706', 'electron_affinity': '0.5851669907569885', 'bde': '82.69035', 'bde_diff': '0.0'}"
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+CC=CN([O])O,153.6347421492849,"{'max_spin': '0.3700752', 'spin_buried_vol': '33.430664', 'ionization_energy': '0.6279398202896118', 'electron_affinity': '-0.48798641562461853', 'bde': '69.35656', 'bde_diff': '0.0'}"
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+C=CN([O])N(O)O,155.74373407449042,"{'max_spin': '0.39168888', 'spin_buried_vol': '34.996304', 'ionization_energy': '0.8926952481269836', 'electron_affinity': '-0.13373558223247528', 'bde': '69.16387', 'bde_diff': '6.320099'}"
+NC(=C=CN(O)O)[N]O,166.6082770228386,"{'max_spin': '0.47531024', 'spin_buried_vol': '48.166805', 'ionization_energy': '0.9914505481719971', 'electron_affinity': '-0.31477445363998413', 'bde': '78.744804', 'bde_diff': '-10.39415'}"
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+C#CN([O])NCC,159.21807199716568,"{'max_spin': '0.40717623', 'spin_buried_vol': '29.576883', 'ionization_energy': '1.0026201009750366', 'electron_affinity': '-0.23815447092056274', 'bde': '76.31714', 'bde_diff': '10.067795'}"
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+C#CNOOC1=C(C2(C#N)N=NC23C#C[N]3)O1,91.57116305828094,"{'max_spin': '0.4571157', 'spin_buried_vol': '39.42695', 'ionization_energy': '1.5145150423049927', 'electron_affinity': '0.3515005111694336', 'bde': '95.49599', 'bde_diff': '-15.852974'}"
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+N=NN(N)C1=CN([O])NC2=C3N=C(ON1ON2N)C3=O,133.22324846259187,"{'max_spin': '0.33596712', 'spin_buried_vol': '28.34565', 'ionization_energy': '0.5875248908996582', 'electron_affinity': '0.0852159783244133', 'bde': '66.82018', 'bde_diff': '-3.7620087'}"
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+NN=NNN([O])C#CON,115.41338734115874,"{'max_spin': '0.45844504', 'spin_buried_vol': '29.213608', 'ionization_energy': '0.48313742876052856', 'electron_affinity': '-0.3280198872089386', 'bde': '77.08567', 'bde_diff': '5.660103'}"
+CON1N=C=C1N(N)[O],127.84091049432753,"{'max_spin': '0.60814035', 'spin_buried_vol': '36.01912', 'ionization_energy': '0.546560525894165', 'electron_affinity': '-0.38101449608802795', 'bde': '71.39619', 'bde_diff': '9.354393'}"
+C#CN(OC)N([O])O,147.04093687449182,"{'max_spin': '0.46562818', 'spin_buried_vol': '39.75692', 'ionization_energy': '1.109419345855713', 'electron_affinity': '0.11569467931985855', 'bde': '74.90951', 'bde_diff': '0.0'}"
+N=CN([O])O,138.7400266613279,"{'max_spin': '0.38492888', 'spin_buried_vol': '27.480476', 'ionization_energy': '1.26527738571167', 'electron_affinity': '-0.15381720662117004', 'bde': '70.39492', 'bde_diff': '0.0'}"
+CN=C([O])C(=O)OC#CC1=C2OC1(C#N)C1=NN2NC1,75.0248925430434,"{'max_spin': '0.45283332', 'spin_buried_vol': '37.315716', 'ionization_energy': '1.220058798789978', 'electron_affinity': '0.8032424449920654', 'bde': '102.68193', 'bde_diff': '-32.336563'}"
+CON([O])C1=NN2NC3(C#CC=C2O)OC1(C#N)C3N,144.41634263311113,"{'max_spin': '0.29152012', 'spin_buried_vol': '34.631786', 'ionization_energy': '0.6106985807418823', 'electron_affinity': '-0.25085097551345825', 'bde': '72.189926', 'bde_diff': '-0.53328705'}"
+NC#CC1=C(N([O])O)C#C1,113.77171362297875,"{'max_spin': '0.34098402', 'spin_buried_vol': '28.34468', 'ionization_energy': '0.40644484758377075', 'electron_affinity': '-0.28796055912971497', 'bde': '70.04664', 'bde_diff': '0.0'}"
+C#CN(O)N([O])NN,138.155219912529,"{'max_spin': '0.48895317', 'spin_buried_vol': '37.60288', 'ionization_energy': '0.8866913318634033', 'electron_affinity': '0.06928018480539322', 'bde': '73.26107', 'bde_diff': '0.92741394'}"
+C=C=C(On1c#co1)N(C)[O],103.63923543265886,"{'max_spin': '0.24798106', 'spin_buried_vol': '34.42753', 'ionization_energy': '0.20462408661842346', 'electron_affinity': '-0.7404096722602844', 'bde': '66.871445', 'bde_diff': '15.119598'}"
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+NC#CON[O],152.30190533399582,"{'max_spin': '0.47401705', 'spin_buried_vol': '26.002758', 'ionization_energy': '0.9009988903999329', 'electron_affinity': '-0.31943002343177795', 'bde': '74.41417', 'bde_diff': '5.141617'}"
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+OC1(N2[N]ON2)NC2=C1C#C2,119.0400739312172,"{'max_spin': '0.3179154', 'spin_buried_vol': '34.935844', 'ionization_energy': '0.2578766942024231', 'electron_affinity': '-1.049547553062439', 'bde': '72.90517', 'bde_diff': '0.0'}"
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+[O]NC#CC(=O)C1=C2N=NC1=C=NO2,113.0058119893074,"{'max_spin': '0.24379405', 'spin_buried_vol': '25.195515', 'ionization_energy': '2.3790292739868164', 'electron_affinity': '1.0541841983795166', 'bde': '71.978455', 'bde_diff': '3.9861069'}"
+C#CN(N[O])OC,117.05810583276407,"{'max_spin': '0.4776239', 'spin_buried_vol': '27.996275', 'ionization_energy': '1.5926185846328735', 'electron_affinity': '-0.10324650257825851', 'bde': '72.618645', 'bde_diff': '5.296791'}"
+N=C=C1OC#CN1[O],155.04511208193642,"{'max_spin': '0.42513055', 'spin_buried_vol': '35.949238', 'ionization_energy': '0.7701088190078735', 'electron_affinity': '-0.2565135955810547', 'bde': '76.18206', 'bde_diff': '-9.7554245'}"
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+C=CC12C=CC1=N[N]2,68.50645080634526,"{'max_spin': '0.5105315', 'spin_buried_vol': '37.147507', 'ionization_energy': '1.2524018287658691', 'electron_affinity': '-0.6989218592643738', 'bde': '92.354614', 'bde_diff': '14.228195'}"
+[O]N(NO)C1C2=CC21,112.38651571103505,"{'max_spin': '0.43536684', 'spin_buried_vol': '41.820866', 'ionization_energy': '0.3166123926639557', 'electron_affinity': '-0.45488274097442627', 'bde': '69.673225', 'bde_diff': '1.2121124'}"
+[O]N(O)N1C#CC2(O)OC2O1,119.21948814392088,"{'max_spin': '0.35975575', 'spin_buried_vol': '37.559837', 'ionization_energy': '1.0866239070892334', 'electron_affinity': '0.3282920718193054', 'bde': '74.50318', 'bde_diff': '0.0'}"
+CC=CC(C)=C([O])N=C1C#CC1,185.52780730809485,"{'max_spin': '0.2404363', 'spin_buried_vol': '49.67009', 'ionization_energy': '0.7273551225662231', 'electron_affinity': '-0.4031243622303009', 'bde': '68.18094', 'bde_diff': '15.038338'}"
+NN([O])C#CN(O)N(O)O,157.05037832260132,"{'max_spin': '0.3682474', 'spin_buried_vol': '31.583471', 'ionization_energy': '0.8030478954315186', 'electron_affinity': '-0.256492018699646', 'bde': '75.15861', 'bde_diff': '-1.2097397'}"
+C=CN(O)NC#C[O],129.43382230826785,"{'max_spin': '0.3839656', 'spin_buried_vol': '36.86483', 'ionization_energy': '1.0383304357528687', 'electron_affinity': '0.20683878660202026', 'bde': '64.99551', 'bde_diff': '5.364914'}"
+C=C1OC(=C(O)O)C1=C=C=N[O],109.42999344212669,"{'max_spin': '0.40180105', 'spin_buried_vol': '19.070295', 'ionization_energy': '1.0555561780929565', 'electron_affinity': '0.14369666576385498', 'bde': '79.6371', 'bde_diff': '-14.422737'}"
+CC#CN([O])C=C=N,156.37754943541117,"{'max_spin': '0.33977947', 'spin_buried_vol': '31.205853', 'ionization_energy': '0.7460799217224121', 'electron_affinity': '-0.2974196672439575', 'bde': '75.44494', 'bde_diff': '-7.5763016'}"
+CO[N]N(O)O,92.71130577155522,"{'max_spin': '0.7137534', 'spin_buried_vol': '36.464275', 'ionization_energy': '0.297122597694397', 'electron_affinity': '-0.7442679405212402', 'bde': '76.65918', 'bde_diff': '-3.8253021'}"
+CC#CN([O])N(O)NN,158.3287256125893,"{'max_spin': '0.39522013', 'spin_buried_vol': '34.115707', 'ionization_energy': '1.0635871887207031', 'electron_affinity': '0.003162957727909088', 'bde': '74.5831', 'bde_diff': '-1.1654053'}"
+C=C=C(N([O])N(N)N=C)C(C)(C)NO,130.83979813541686,"{'max_spin': '0.44421327', 'spin_buried_vol': '44.83069', 'ionization_energy': '0.47365501523017883', 'electron_affinity': '-0.39693713188171387', 'bde': '74.04359', 'bde_diff': '-2.2137604'}"
+NN(C#CCO)NN[O],140.58000090292524,"{'max_spin': '0.49706247', 'spin_buried_vol': '28.342232', 'ionization_energy': '0.8275119066238403', 'electron_affinity': '-0.5038183331489563', 'bde': '73.58347', 'bde_diff': '-0.38407898'}"
+O=C(C(=C=C1N[N]N1N(O)O)N=CO)C1=NN1,136.62712105682917,"{'max_spin': '0.40197426', 'spin_buried_vol': '32.83577', 'ionization_energy': '0.5531536340713501', 'electron_affinity': '-0.46855393052101135', 'bde': '73.77838', 'bde_diff': '-2.448822'}"
+N#CC12OC(OOC(=N)CN1N[O])C2=C=C1N=CC1O,178.4216577410698,"{'max_spin': '0.24928299', 'spin_buried_vol': '40.885807', 'ionization_energy': '1.028563141822815', 'electron_affinity': '-0.3726891875267029', 'bde': '73.58422', 'bde_diff': '3.3527374'}"
+C=CN(O)C1=C2C#CN2[CH]C2=CC(=N2)C#C1,95.59480684995651,"{'max_spin': '0.30291763', 'spin_buried_vol': '35.74069', 'ionization_energy': '-0.08558198064565659', 'electron_affinity': '-0.7418171763420105', 'bde': '74.71804', 'bde_diff': '-6.6579895'}"
+CN([O])N(N)C#CC#N,162.04810171467918,"{'max_spin': '0.43470898', 'spin_buried_vol': '40.960915', 'ionization_energy': '0.8061075806617737', 'electron_affinity': '-0.24357035756111145', 'bde': '73.250084', 'bde_diff': '11.909187'}"
+C#C[N]NN(C)O,162.19693284375327,"{'max_spin': '0.38670057', 'spin_buried_vol': '37.405704', 'ionization_energy': '0.7312607169151306', 'electron_affinity': '-0.3305843472480774', 'bde': '72.75917', 'bde_diff': '-0.8026657'}"
+[N]=C=C(NO)ON,84.81454610824585,"{'max_spin': '0.5864265', 'spin_buried_vol': '42.002163', 'ionization_energy': '0.24544298648834229', 'electron_affinity': '-0.6201828718185425', 'bde': '62.56899', 'bde_diff': '8.218929'}"
+NN([O])C1CC1,99.5406294294766,"{'max_spin': '0.51122546', 'spin_buried_vol': '38.76007', 'ionization_energy': '0.20555248856544495', 'electron_affinity': '-0.7836379408836365', 'bde': '70.48795', 'bde_diff': '9.254608'}"
+C#CN=NC1=C(N([O])NC)C#C1,154.61839654615946,"{'max_spin': '0.29445115', 'spin_buried_vol': '35.926476', 'ionization_energy': '0.7646402716636658', 'electron_affinity': '-0.19722819328308105', 'bde': '67.653404', 'bde_diff': '16.172218'}"
+ON(O)C#C[N]N(O)O,123.39419499465397,"{'max_spin': '0.2870189', 'spin_buried_vol': '32.3683', 'ionization_energy': '0.4335171580314636', 'electron_affinity': '-0.05657326430082321', 'bde': '74.245544', 'bde_diff': '-2.2491226'}"
+C#CN([O])N=C(C)C,135.9161059941564,"{'max_spin': '0.454271', 'spin_buried_vol': '32.923027', 'ionization_energy': '1.3100714683532715', 'electron_affinity': '-0.1646282970905304', 'bde': '76.55135', 'bde_diff': '12.02343'}"
+C=NC(C)(O)N(O)N(O)C1C#CONN1[O],178.59749744832516,"{'max_spin': '0.30875233', 'spin_buried_vol': '47.33317', 'ionization_energy': '1.110591173171997', 'electron_affinity': '-0.002551458775997162', 'bde': '72.967674', 'bde_diff': '0.75897217'}"
+CNN1[CH]C2=NN3ONC4=CC3=C=C2N4N=C1O,132.80302542448044,"{'max_spin': '0.25441518', 'spin_buried_vol': '45.523785', 'ionization_energy': '0.10377881675958633', 'electron_affinity': '-1.1259994506835938', 'bde': '72.842186', 'bde_diff': '-4.509033'}"
+OC=C1C#CN[N]O1,132.18829591785158,"{'max_spin': '0.38708422', 'spin_buried_vol': '32.59701', 'ionization_energy': '0.5601579546928406', 'electron_affinity': '-0.7057955861091614', 'bde': '69.388336', 'bde_diff': '-1.5139847'}"
+C#CN(C#N)N([O])NN=C(C)O,105.50226605790004,"{'max_spin': '0.6807247', 'spin_buried_vol': '35.57919', 'ionization_energy': '1.057928442955017', 'electron_affinity': '0.23907247185707092', 'bde': '77.82783', 'bde_diff': '-3.6255264'}"
+[O]N(O)C#CC1=CN1,124.22661367484501,"{'max_spin': '0.34260777', 'spin_buried_vol': '30.03194', 'ionization_energy': '0.48903390765190125', 'electron_affinity': '-0.3381119966506958', 'bde': '72.873024', 'bde_diff': '-7.94075'}"
+N=C(NO)C(=N)C1=C(N(O)O)OC#CN([O])OC1,121.84766553980967,"{'max_spin': '0.27113968', 'spin_buried_vol': '26.157566', 'ionization_energy': '1.3349285125732422', 'electron_affinity': '0.2004101574420929', 'bde': '77.52239', 'bde_diff': '-5.5618134'}"
+C#CN(O)N[NH],99.99012565612794,"{'max_spin': '0.75497824', 'spin_buried_vol': '26.97783', 'ionization_energy': '0.5852084755897522', 'electron_affinity': '-0.8882117867469788', 'bde': '79.56487', 'bde_diff': '-3.9372025'}"
+CC=CN(N=C(C1=NN1)N([O])N(N)O)NC=O,143.9650745136397,"{'max_spin': '0.2938271', 'spin_buried_vol': '38.990524', 'ionization_energy': '0.5668817758560181', 'electron_affinity': '0.0015686526894569397', 'bde': '68.38247', 'bde_diff': '2.077057'}"
+[O]N1NOC1=C=C=C=C1OO1,157.75758669206073,"{'max_spin': '0.2972993', 'spin_buried_vol': '29.577345', 'ionization_energy': '1.1482447385787964', 'electron_affinity': '-0.10941625386476517', 'bde': '71.620705', 'bde_diff': '1.2841873'}"
+C#CN(O)NN[O],148.75698607308522,"{'max_spin': '0.47310865', 'spin_buried_vol': '27.28947', 'ionization_energy': '1.1288524866104126', 'electron_affinity': '-0.32443368434906006', 'bde': '73.77001', 'bde_diff': '-0.87387085'}"
+CC#CN([O])C=O,83.68967425823213,"{'max_spin': '0.4417713', 'spin_buried_vol': '30.872738', 'ionization_energy': '2.0349643230438232', 'electron_affinity': '0.4060532748699188', 'bde': '82.05631', 'bde_diff': '8.541542'}"
+NN([O])OC1=C=COC#C1,166.77510261535645,"{'max_spin': '0.3936224', 'spin_buried_vol': '36.456223', 'ionization_energy': '0.9477102756500244', 'electron_affinity': '-0.2816391587257385', 'bde': '75.31815', 'bde_diff': '10.423035'}"
+C#CN(O)NN[O],148.75698607308522,"{'max_spin': '0.47310865', 'spin_buried_vol': '27.28947', 'ionization_energy': '1.1288524866104126', 'electron_affinity': '-0.32443368434906006', 'bde': '73.77001', 'bde_diff': '-0.87387085'}"
+C=C=C(C)N(N)[O],108.45506872449602,"{'max_spin': '0.38501948', 'spin_buried_vol': '32.215595', 'ionization_energy': '0.3524681329727173', 'electron_affinity': '-0.7221093773841858', 'bde': '70.153275', 'bde_diff': '9.942261'}"
+CC(=CN)N([O])NN,87.5184970498085,"{'max_spin': '0.44508454', 'spin_buried_vol': '34.772724', 'ionization_energy': '-0.0859089121222496', 'electron_affinity': '-0.86806720495224', 'bde': '70.88256', 'bde_diff': '3.8092422'}"
+C=C=C(O)NN[O],123.05250044379915,"{'max_spin': '0.48000804', 'spin_buried_vol': '31.008663', 'ionization_energy': '0.5330795645713806', 'electron_affinity': '-0.6659539341926575', 'bde': '73.12218', 'bde_diff': '3.3813171'}"
+N=NNC#CN[O],154.13657706975937,"{'max_spin': '0.42641595', 'spin_buried_vol': '25.457375', 'ionization_energy': '1.0808297395706177', 'electron_affinity': '-0.22290870547294617', 'bde': '71.08019', 'bde_diff': '-0.42321014'}"
+[O]NOC1=C2OC#CC2(O)C2=C=C(N2)C(C=O)=C1,145.77507013721126,"{'max_spin': '0.5501857', 'spin_buried_vol': '39.323273', 'ionization_energy': '0.8972106575965881', 'electron_affinity': '-0.06975943595170975', 'bde': '72.775505', 'bde_diff': '1.477478'}"
+N[N]C#CON,117.16802660908017,"{'max_spin': '0.3318025', 'spin_buried_vol': '26.561718', 'ionization_energy': '0.4505000412464142', 'electron_affinity': '-0.7343416810035706', 'bde': '72.43396', 'bde_diff': '9.533257'}"
+[O]N(NO)C(O)=CO,161.80294410671507,"{'max_spin': '0.4203684', 'spin_buried_vol': '43.487026', 'ionization_energy': '0.6337871551513672', 'electron_affinity': '-0.38838323950767517', 'bde': '68.97488', 'bde_diff': '-4.4857483'}"
+[N]=C(ONN)C1=C(CO)C#C1,120.61308189800806,"{'max_spin': '0.5477846', 'spin_buried_vol': '35.312572', 'ionization_energy': '0.6473203897476196', 'electron_affinity': '-0.354450523853302', 'bde': '99.62552', 'bde_diff': '-33.09606'}"
+CN(O)N[O],141.45370766946246,"{'max_spin': '0.5285368', 'spin_buried_vol': '32.546562', 'ionization_energy': '0.6699556112289429', 'electron_affinity': '-0.3098282516002655', 'bde': '71.27862', 'bde_diff': '-1.1644745'}"
+N=C(N)C(=NN)N([O])O,127.70076180355889,"{'max_spin': '0.37672794', 'spin_buried_vol': '34.78265', 'ionization_energy': '0.49304208159446716', 'electron_affinity': '-0.3307197391986847', 'bde': '68.81286', 'bde_diff': '0.0'}"
+C#CCN([O])NO,153.6257118156978,"{'max_spin': '0.49821788', 'spin_buried_vol': '34.466835', 'ionization_energy': '0.7028622031211853', 'electron_affinity': '-0.3584556579589844', 'bde': '71.23099', 'bde_diff': '0.2683487'}"
+CN(OC#CN([O])O)N(O)CO,153.10119605277265,"{'max_spin': '0.4291246', 'spin_buried_vol': '29.73748', 'ionization_energy': '1.0391466617584229', 'electron_affinity': '-0.029172830283641815', 'bde': '72.028435', 'bde_diff': '0.0'}"
+C#CC=CN(N)[O],151.69363765205657,"{'max_spin': '0.40098622', 'spin_buried_vol': '35.077576', 'ionization_energy': '0.6778815984725952', 'electron_affinity': '-0.5077898502349854', 'bde': '75.82703', 'bde_diff': '6.908783'}"
+NC#CN(O)N(N)[O],117.38653168507985,"{'max_spin': '0.42032725', 'spin_buried_vol': '38.212666', 'ionization_energy': '0.3851087987422943', 'electron_affinity': '-0.2313787341117859', 'bde': '73.610794', 'bde_diff': '1.9491043'}"
+C#CC(=C(O)O)N1N[N]N1O,113.4990400565522,"{'max_spin': '0.3981546', 'spin_buried_vol': '35.24736', 'ionization_energy': '0.07541028410196304', 'electron_affinity': '-1.0240775346755981', 'bde': '73.35411', 'bde_diff': '-10.514042'}"
+C#CN([O])C(=C)C,112.3434378504753,"{'max_spin': '0.40961483', 'spin_buried_vol': '31.831768', 'ionization_energy': '1.5748441219329834', 'electron_affinity': '-0.23256003856658936', 'bde': '74.26737', 'bde_diff': '16.532913'}"
+N#CC1(N[O])C#CC1=C=O,146.13956723042895,"{'max_spin': '0.28943953', 'spin_buried_vol': '27.713491', 'ionization_energy': '1.242951512336731', 'electron_affinity': '-0.044021956622600555', 'bde': '73.21281', 'bde_diff': '9.788376'}"
+NNN(O)C#CN[O],133.03357283558162,"{'max_spin': '0.40541813', 'spin_buried_vol': '25.737892', 'ionization_energy': '1.292711853981018', 'electron_affinity': '-0.2563988268375397', 'bde': '71.07913', 'bde_diff': '0.50691223'}"
+Nc1[nH]c2c([O])c1CO2,97.73846111978804,"{'max_spin': '0.2940122', 'spin_buried_vol': '31.324976', 'ionization_energy': '0.226514995098114', 'electron_affinity': '-0.5596017837524414', 'bde': '70.448524', 'bde_diff': '-2.5576096'}"
+[O]NNC#CNN(O)O,140.41263101782118,"{'max_spin': '0.5106405', 'spin_buried_vol': '27.562279', 'ionization_energy': '0.6249021887779236', 'electron_affinity': '-0.4548889100551605', 'bde': '72.29381', 'bde_diff': '-3.8262024'}"
+C#C[CH]C=CN,102.73906908716474,"{'max_spin': '0.37349746', 'spin_buried_vol': '35.344265', 'ionization_energy': '-0.3547246754169464', 'electron_affinity': '-1.3413749933242798', 'bde': '73.310646', 'bde_diff': '0.0'}"
+CN([O])C#CC1=C(N)C(O)=C1CNNO,100.62338845644678,"{'max_spin': '0.27813768', 'spin_buried_vol': '27.890545', 'ionization_energy': '0.1981479674577713', 'electron_affinity': '-0.7938228249549866', 'bde': '71.557945', 'bde_diff': '-6.363365'}"
+C=NN(O)C#CN(N)[O],153.61301931313105,"{'max_spin': '0.3544579', 'spin_buried_vol': '31.53684', 'ionization_energy': '0.8071702122688293', 'electron_affinity': '-0.21428781747817993', 'bde': '75.15861', 'bde_diff': '0.5172882'}"
+[O]NN1C=N1,105.54190010683877,"{'max_spin': '0.50365347', 'spin_buried_vol': '30.03352', 'ionization_energy': '1.2374180555343628', 'electron_affinity': '-0.5176903605461121', 'bde': '72.29905', 'bde_diff': '6.2803116'}"
+CCC#CN([O])NN(C)O,158.98660612106323,"{'max_spin': '0.43576312', 'spin_buried_vol': '32.426426', 'ionization_energy': '1.0919594764709473', 'electron_affinity': '-0.0792081281542778', 'bde': '76.86065', 'bde_diff': '-3.438385'}"
+CC1N=C(N)N1[O],145.98071203913005,"{'max_spin': '0.30536795', 'spin_buried_vol': '37.57007', 'ionization_energy': '1.105629563331604', 'electron_affinity': '-0.542201578617096', 'bde': '70.661064', 'bde_diff': '22.405296'}"
+NN([O])C1=NC=N1,161.9540872659002,"{'max_spin': '0.24300522', 'spin_buried_vol': '27.6596', 'ionization_energy': '0.9829022884368896', 'electron_affinity': '-0.41651567816734314', 'bde': '75.30948', 'bde_diff': '6.674362'}"
+[O]NC1=C=C2N=C(N2)O1,143.80719270876475,"{'max_spin': '0.41904953', 'spin_buried_vol': '47.264545', 'ionization_energy': '1.3297678232192993', 'electron_affinity': '-0.3236110210418701', 'bde': '71.95475', 'bde_diff': '2.1575775'}"
+C#CN(N)NC(=O)C(N=N[C]=C)=C1N=C=C=NC(=C)O1,104.02927207946777,"{'max_spin': '0.5221815', 'spin_buried_vol': '30.138348', 'ionization_energy': '0.6294896602630615', 'electron_affinity': '-0.14408054947853088', 'bde': '106.0074', 'bde_diff': '-21.943848'}"
+CCOC#CN(C)[O],154.7669816868646,"{'max_spin': '0.38413197', 'spin_buried_vol': '33.71111', 'ionization_energy': '1.0401935577392578', 'electron_affinity': '-0.47421693801879883', 'bde': '71.07339', 'bde_diff': '23.702423'}"
+CC1C(NNO)=C(C#CN)N1[O],90.24128815957478,"{'max_spin': '0.4052393', 'spin_buried_vol': '32.274418', 'ionization_energy': '0.2814778983592987', 'electron_affinity': '-0.586530864238739', 'bde': '69.826256', 'bde_diff': '1.221077'}"
+C#CN(O)N(C)N[O],163.94839882850647,"{'max_spin': '0.48342025', 'spin_buried_vol': '38.11941', 'ionization_energy': '0.99765944480896', 'electron_affinity': '-0.28665342926979065', 'bde': '72.36411', 'bde_diff': '1.7334824'}"
+CON(N)N([O])C#CC(C)=C=O,148.7329445225852,"{'max_spin': '0.44065055', 'spin_buried_vol': '34.575527', 'ionization_energy': '0.7873845100402832', 'electron_affinity': '-0.20490047335624695', 'bde': '76.795586', 'bde_diff': '7.5799637'}"
+[CH2]C(N)=C=C(C)C,92.0654512473515,"{'max_spin': '0.55043054', 'spin_buried_vol': '29.740416', 'ionization_energy': '0.5219012498855591', 'electron_affinity': '-1.0605604648590088', 'bde': '89.68165', 'bde_diff': '-0.11732483'}"
+C=C(C)C#CN([O])N(O)O,134.99571468148912,"{'max_spin': '0.39093918', 'spin_buried_vol': '32.27892', 'ionization_energy': '1.1603927612304688', 'electron_affinity': '0.15443581342697144', 'bde': '75.88944', 'bde_diff': '-1.9405746'}"
+C#CCC#CN([O])N(O)O,129.3981888464519,"{'max_spin': '0.4000021', 'spin_buried_vol': '31.94089', 'ionization_energy': '1.295937180519104', 'electron_affinity': '0.17446038126945496', 'bde': '74.80282', 'bde_diff': '-0.8539505'}"
+[O]NC1=NC1=C1NC=NN(O)C2=C1C#C2,113.86791301625115,"{'max_spin': '0.23046568', 'spin_buried_vol': '30.355825', 'ionization_energy': '0.41106942296028137', 'electron_affinity': '-0.6315246224403381', 'bde': '75.39263', 'bde_diff': '-14.809349'}"
+C=C=C1C(=N)ON1[O],105.10961916616985,"{'max_spin': '0.6144057', 'spin_buried_vol': '25.708597', 'ionization_energy': '1.5236523151397705', 'electron_affinity': '0.2222011387348175', 'bde': '73.72692', 'bde_diff': '11.748474'}"
+NNN([O])C#CN(O)O,143.3152277469635,"{'max_spin': '0.38608253', 'spin_buried_vol': '37.619354', 'ionization_energy': '0.810143232345581', 'electron_affinity': '-0.04428849369287491', 'bde': '75.42537', 'bde_diff': '-3.5688858'}"
+[O]NN(O)C#CC1OO1,131.41461551189423,"{'max_spin': '0.40339905', 'spin_buried_vol': '26.584568', 'ionization_energy': '1.3399572372436523', 'electron_affinity': '0.02136177569627762', 'bde': '72.43624', 'bde_diff': '2.662674'}"
+CN(N=NN)C1=NOC(C2=N[N]2)=C=CO1,145.81621948310305,"{'max_spin': '0.29792708', 'spin_buried_vol': '26.850893', 'ionization_energy': '1.2339576482772827', 'electron_affinity': '-0.01016087457537651', 'bde': '72.685104', 'bde_diff': '10.525101'}"
+CC(=O)N(C)[O],118.67046856667314,"{'max_spin': '0.49408966', 'spin_buried_vol': '33.351337', 'ionization_energy': '1.6236090660095215', 'electron_affinity': '-0.09950386732816696', 'bde': '71.68772', 'bde_diff': '18.695023'}"
+C=C=C=CC(O)=C1C#CC1(C#CN)C(N)[N]N,115.67642998695376,"{'max_spin': '0.26832092', 'spin_buried_vol': '39.782078', 'ionization_energy': '0.11904854327440262', 'electron_affinity': '-1.2330094575881958', 'bde': '79.51723', 'bde_diff': '-5.1105576'}"
+C[C]=C=C1C(=N)C=C1N=CC,154.63095700740814,"{'max_spin': '0.37174922', 'spin_buried_vol': '48.21842', 'ionization_energy': '0.9173566699028015', 'electron_affinity': '-0.25068265199661255', 'bde': '84.43512', 'bde_diff': '1.4699631'}"
+[CH]=C=C=C=C=NN,156.16768968105316,"{'max_spin': '0.49901277', 'spin_buried_vol': '31.118328', 'ionization_energy': '0.8902772665023804', 'electron_affinity': '-0.28285548090934753', 'bde': '68.63401', 'bde_diff': '0.0'}"
+[O]NN(C#CO)N(O)C=O,128.93428824841976,"{'max_spin': '0.48757648', 'spin_buried_vol': '32.278023', 'ionization_energy': '1.4882806539535522', 'electron_affinity': '0.12033916264772415', 'bde': '74.60462', 'bde_diff': '-9.8806'}"
+O=C1[N]N1NN(O)O,63.85844096115659,"{'max_spin': '0.51659715', 'spin_buried_vol': '28.655096', 'ionization_energy': '1.609608769416809', 'electron_affinity': '0.6939137578010559', 'bde': '81.315765', 'bde_diff': '-5.825226'}"
+NC(=CO)ON[O],131.61920836142133,"{'max_spin': '0.4686667', 'spin_buried_vol': '29.799759', 'ionization_energy': '0.6541532278060913', 'electron_affinity': '-0.6143073439598083', 'bde': '73.13949', 'bde_diff': '-9.326538'}"
+O[N]C#CN(O)O,128.16323437861033,"{'max_spin': '0.49691877', 'spin_buried_vol': '25.632257', 'ionization_energy': '0.6566680073738098', 'electron_affinity': '-0.24884986877441406', 'bde': '72.62227', 'bde_diff': '-1.5431366'}"
+[N]=C=CN,102.42056655883789,"{'max_spin': '0.48548985', 'spin_buried_vol': '27.578476', 'ionization_energy': '0.3309626579284668', 'electron_affinity': '-1.1105209589004517', 'bde': '63.097755', 'bde_diff': '22.368324'}"
+[O]N(O)C=C=C1OC12ONON1NOC1=C2NO,140.13383966684341,"{'max_spin': '0.34664556', 'spin_buried_vol': '32.466118', 'ionization_energy': '0.6341328024864197', 'electron_affinity': '-0.1649053692817688', 'bde': '68.861786', 'bde_diff': '-1.151474'}"
+[O]N1C#CC#CO1,110.73412817716599,"{'max_spin': '0.31810632', 'spin_buried_vol': '26.639444', 'ionization_energy': '2.0419888496398926', 'electron_affinity': '0.6292552947998047', 'bde': '75.95678', 'bde_diff': '30.0'}"
+[N]=C=C=C=CC(=C=O)ONN,155.6359718612262,"{'max_spin': '0.3991888', 'spin_buried_vol': '33.13199', 'ionization_energy': '1.1536747217178345', 'electron_affinity': '-0.30984988808631897', 'bde': '76.15399', 'bde_diff': '-2.646698'}"
+C=C=CNNN([O])C#CN(C)NO,128.97283841030938,"{'max_spin': '0.39745536', 'spin_buried_vol': '30.365034', 'ionization_energy': '0.5558186769485474', 'electron_affinity': '-0.26497796177864075', 'bde': '75.86541', 'bde_diff': '-2.7576675'}"
+CC#CN(N)N(N)[O],124.29954147338867,"{'max_spin': '0.43930045', 'spin_buried_vol': '38.522736', 'ionization_energy': '0.4555903971195221', 'electron_affinity': '-0.24223384261131287', 'bde': '74.80157', 'bde_diff': '9.659584'}"
+CC1=C=C=C1OCN(N)[O],94.46553421020508,"{'max_spin': '0.25278664', 'spin_buried_vol': '32.104866', 'ionization_energy': '-0.43048545718193054', 'electron_affinity': '-1.2171481847763062', 'bde': '75.43604', 'bde_diff': '-0.6961975'}"
+NON(C#CC(=O)N(O)O)N([O])O,126.95523203270776,"{'max_spin': '0.43654832', 'spin_buried_vol': '39.28313', 'ionization_energy': '1.2024937868118286', 'electron_affinity': '0.21400225162506104', 'bde': '74.89741', 'bde_diff': '-0.44058228'}"
+C=C=C=C(N(N)O)N([O])O,161.86770683526993,"{'max_spin': '0.42941138', 'spin_buried_vol': '33.338276', 'ionization_energy': '0.954473078250885', 'electron_affinity': '-0.27651044726371765', 'bde': '72.83039', 'bde_diff': '0.0'}"
+C=C[N]C1=NC2(OO2)N2CC1=C=C1C(ON3N=C=N3)=C12,102.86898853949138,"{'max_spin': '0.23288533', 'spin_buried_vol': '26.588615', 'ionization_energy': '0.8573023080825806', 'electron_affinity': '0.196036696434021', 'bde': '90.06866', 'bde_diff': '-12.409637'}"
+C=C=NN([O])N1c2ooc21,156.53224556999547,"{'max_spin': '0.27304146', 'spin_buried_vol': '36.142143', 'ionization_energy': '1.032129168510437', 'electron_affinity': '0.06440220028162003', 'bde': '73.92069', 'bde_diff': '16.880005'}"
+[O]C=C1CN(O)N1,113.88195423568997,"{'max_spin': '0.33020768', 'spin_buried_vol': '24.625992', 'ionization_energy': '0.43715256452560425', 'electron_affinity': '-0.1972520351409912', 'bde': '68.04586', 'bde_diff': '-0.19676208'}"
+C#CN1NN2C(N(C[NH])NN)=CC(=C=O)C#CN=NN12,125.86259160723004,"{'max_spin': '0.58470833', 'spin_buried_vol': '37.51936', 'ionization_energy': '0.6640673875808716', 'electron_affinity': '-0.44874608516693115', 'bde': '104.02271', 'bde_diff': '-30.935707'}"
+COC(=N)C12NN1N1C=C(OC)C(=C=C=[N])C2C#CO1,158.40509963035583,"{'max_spin': '0.19245923', 'spin_buried_vol': '47.053482', 'ionization_energy': '1.345390796661377', 'electron_affinity': '-0.19388890266418457', 'bde': '77.74011', 'bde_diff': '12.891167'}"
+NNN([O])OC#CNO,136.40458772012164,"{'max_spin': '0.43664417', 'spin_buried_vol': '38.215454', 'ionization_energy': '0.570199191570282', 'electron_affinity': '0.05466458946466446', 'bde': '75.4434', 'bde_diff': '-3.2373428'}"
+[O]C1=NC12C1=C2N=C1,56.48311895132065,"{'max_spin': '0.43792608', 'spin_buried_vol': '28.379423', 'ionization_energy': '1.9037306308746338', 'electron_affinity': '1.027291178703308', 'bde': '84.70902', 'bde_diff': '19.628044'}"
+CON1C#CN(O)N([O])NC(=O)OC1,110.55643806287222,"{'max_spin': '0.43592012', 'spin_buried_vol': '33.170364', 'ionization_energy': '0.8762463927268982', 'electron_affinity': '0.2246393859386444', 'bde': '79.51413', 'bde_diff': '-5.730072'}"
+CN([O])N(O)NC#CN(O)NN(O)NO,149.3218148946762,"{'max_spin': '0.48303974', 'spin_buried_vol': '33.869564', 'ionization_energy': '0.6909295320510864', 'electron_affinity': '-0.32871001958847046', 'bde': '69.78046', 'bde_diff': '0.47668457'}"
+C=C=C1OC#CC23C4=NC1=C(OON2[O])N3C4C,159.35241693045413,"{'max_spin': '0.46553865', 'spin_buried_vol': '44.10697', 'ionization_energy': '0.9755152463912964', 'electron_affinity': '-0.0542716458439827', 'bde': '77.24509', 'bde_diff': '1.6635361'}"
+N=C=C1CC#CN([O])N1,144.73300186225345,"{'max_spin': '0.33884868', 'spin_buried_vol': '37.451664', 'ionization_energy': '0.5999218225479126', 'electron_affinity': '-0.292911559343338', 'bde': '74.72231', 'bde_diff': '-11.522049'}"
+[O]N(C#CCO)OO,123.73899404491698,"{'max_spin': '0.42598754', 'spin_buried_vol': '31.386013', 'ionization_energy': '1.4437909126281738', 'electron_affinity': '0.18924465775489807', 'bde': '73.340324', 'bde_diff': '7.2479095'}"
+C1#CNN[N]OC1,99.35114037990571,"{'max_spin': '0.6690958', 'spin_buried_vol': '33.034718', 'ionization_energy': '-0.0016879995819181204', 'electron_affinity': '-1.1225309371948242', 'bde': '76.72768', 'bde_diff': '-0.5269928'}"
+C=C(N[N]O)OC1=NN1,101.96653342247012,"{'max_spin': '0.64986527', 'spin_buried_vol': '36.91812', 'ionization_energy': '0.3522011339664459', 'electron_affinity': '-1.1369611024856567', 'bde': '77.32222', 'bde_diff': '-5.478836'}"
+[O]C=C=C(O)N(O)NO,99.86648829494206,"{'max_spin': '0.57480675', 'spin_buried_vol': '44.918037', 'ionization_energy': '1.442644715309143', 'electron_affinity': '0.33594343066215515', 'bde': '80.7316', 'bde_diff': '-11.784416'}"
+C=C=C(C=N)N(N[O])OO,137.882896900177,"{'max_spin': '0.47458827', 'spin_buried_vol': '35.33362', 'ionization_energy': '1.3047322034835815', 'electron_affinity': '-0.14977148175239563', 'bde': '72.55313', 'bde_diff': '4.2375183'}"
+CNC#C[N]N(O)NC=O,121.26050232989448,"{'max_spin': '0.30221426', 'spin_buried_vol': '38.279335', 'ionization_energy': '0.26122069358825684', 'electron_affinity': '-0.4011424481868744', 'bde': '68.12192', 'bde_diff': '3.766304'}"
+C#CC(=C=C([C]=C)N=NN)C12C#CN1COC21CC1N,82.70739018917084,"{'max_spin': '0.37594146', 'spin_buried_vol': '44.699955', 'ionization_energy': '0.05915180221199989', 'electron_affinity': '-0.5531579256057739', 'bde': '109.5202', 'bde_diff': '-18.337357'}"
+C#CN(N)[N]N,106.26815056800842,"{'max_spin': '0.53289306', 'spin_buried_vol': '32.912804', 'ionization_energy': '-0.18204328417778015', 'electron_affinity': '-1.3850200176239014', 'bde': '76.27566', 'bde_diff': '4.475441'}"
+C#CC12ON3[C](C)C1=C(OON=C(O)C3=C=N)C2=CC,108.03219753503801,"{'max_spin': '0.29219434', 'spin_buried_vol': '49.2405', 'ionization_energy': '-0.1775764524936676', 'electron_affinity': '-0.833831787109375', 'bde': '77.09296', 'bde_diff': '-10.521835'}"
+N#CC12CC3=NC([C]=N)=C4NN(C=N1)N4N32,51.0196236371994,"{'max_spin': '0.7042714', 'spin_buried_vol': '36.233192', 'ionization_energy': '-0.3597044050693512', 'electron_affinity': '-0.805446207523346', 'bde': '85.722725', 'bde_diff': '-20.894554'}"
+[O]NC=C=C1N=C=N1,115.65785764796392,"{'max_spin': '0.706882', 'spin_buried_vol': '26.414406', 'ionization_energy': '1.3640002012252808', 'electron_affinity': '-0.22318264842033386', 'bde': '68.53345', 'bde_diff': '6.6881714'}"
+CN(N=CN(N)N[N]N)n1c#cc#c1,92.31241601705551,"{'max_spin': '0.32347992', 'spin_buried_vol': '33.486412', 'ionization_energy': '-0.5733119249343872', 'electron_affinity': '-1.294063687324524', 'bde': '70.432594', 'bde_diff': '4.2431183'}"
+NC=NC(ON[O])=C1OC2=C3OC12C3=O,154.514013252088,"{'max_spin': '0.23386525', 'spin_buried_vol': '42.829628', 'ionization_energy': '0.6015247106552124', 'electron_affinity': '-0.17344486713409424', 'bde': '72.26737', 'bde_diff': '3.5849686'}"
+CC1=C2C#CN=COC(N(N)O)=C2OC2(NO2)N(C)[N]1,135.33863926785332,"{'max_spin': '0.13072112', 'spin_buried_vol': '49.010822', 'ionization_energy': '0.4886016845703125', 'electron_affinity': '-0.29313772916793823', 'bde': '58.4227', 'bde_diff': '15.622719'}"
+NN(O)C#C[O],111.8285863995552,"{'max_spin': '0.47837242', 'spin_buried_vol': '35.747208', 'ionization_energy': '0.9628992080688477', 'electron_affinity': '0.41872334480285645', 'bde': '65.4404', 'bde_diff': '9.844482'}"
+C1#CON=C[CH]1,153.69444382190704,"{'max_spin': '0.32438928', 'spin_buried_vol': '33.54707', 'ionization_energy': '1.2105761766433716', 'electron_affinity': '-0.12895748019218445', 'bde': '76.449036', 'bde_diff': '0.0'}"
+[O]N(O)C1=C=C1,88.02220195531845,"{'max_spin': '0.3678716', 'spin_buried_vol': '29.111977', 'ionization_energy': '0.2682732045650482', 'electron_affinity': '-0.5951644778251648', 'bde': '71.9318', 'bde_diff': '0.0'}"
+[O]N(O)C#COOO,133.02673099935055,"{'max_spin': '0.4186234', 'spin_buried_vol': '29.85808', 'ionization_energy': '1.2967959642410278', 'electron_affinity': '0.11160571128129959', 'bde': '72.02842', 'bde_diff': '0.0'}"
+NC1=C([O])C=C1,63.95014005047935,"{'max_spin': '0.40649396', 'spin_buried_vol': '32.9344', 'ionization_energy': '0.2285464107990265', 'electron_affinity': '-0.6041558980941772', 'bde': '53.475677', 'bde_diff': '24.550003'}"
+COC#CN(C)[O],152.6540911112513,"{'max_spin': '0.3858691', 'spin_buried_vol': '33.637726', 'ionization_energy': '1.003069281578064', 'electron_affinity': '-0.49244168400764465', 'bde': '71.07339', 'bde_diff': '23.702423'}"
+CCN([O])N=N,157.71361759730746,"{'max_spin': '0.45577693', 'spin_buried_vol': '35.459995', 'ionization_energy': '1.129603624343872', 'electron_affinity': '-0.1808563768863678', 'bde': '73.12885', 'bde_diff': '1.8690033'}"
+C#COONN([O])O,126.92877725192479,"{'max_spin': '0.48919132', 'spin_buried_vol': '35.10573', 'ionization_energy': '1.032665491104126', 'electron_affinity': '0.1646955907344818', 'bde': '73.69296', 'bde_diff': '0.0'}"
+C=C(O)C#CN([O])O,133.8540369165795,"{'max_spin': '0.31787956', 'spin_buried_vol': '26.086693', 'ionization_energy': '1.335694670677185', 'electron_affinity': '0.09582766145467758', 'bde': '72.641716', 'bde_diff': '0.0'}"
+C#CN([O])NNNO,137.0105036497116,"{'max_spin': '0.47408837', 'spin_buried_vol': '30.244831', 'ionization_energy': '1.2656124830245972', 'electron_affinity': '-0.07491987198591232', 'bde': '74.813774', 'bde_diff': '-8.966827'}"
+C#CC#CN([O])OO,110.12823711122786,"{'max_spin': '0.47543487', 'spin_buried_vol': '31.136318', 'ionization_energy': '1.564776062965393', 'electron_affinity': '0.2908724844455719', 'bde': '74.43952', 'bde_diff': '14.9917755'}"
+N#C[C]1C#COON1,130.4091374703816,"{'max_spin': '0.3417973', 'spin_buried_vol': '40.98821', 'ionization_energy': '1.0211920738220215', 'electron_affinity': '0.12870365381240845', 'bde': '80.5624', 'bde_diff': '4.3262253'}"
+N=CCC#CN([O])O,148.5890300614493,"{'max_spin': '0.4187138', 'spin_buried_vol': '30.073227', 'ionization_energy': '1.181786060333252', 'electron_affinity': '-0.07911057025194168', 'bde': '72.01888', 'bde_diff': '0.0'}"
+CC#CN(N)NN[O],141.29295458112443,"{'max_spin': '0.49776307', 'spin_buried_vol': '28.344769', 'ionization_energy': '0.8200904726982117', 'electron_affinity': '-0.4968608319759369', 'bde': '73.58347', 'bde_diff': '-0.38407898'}"
+C#CN([O])NN(N)O,125.2682287693024,"{'max_spin': '0.5181645', 'spin_buried_vol': '32.028725', 'ionization_energy': '1.3195359706878662', 'electron_affinity': '0.051458753645420074', 'bde': '78.22727', 'bde_diff': '-3.4225616'}"
+C1#C[N]NN=CC1,156.78046716111047,"{'max_spin': '0.3478415', 'spin_buried_vol': '35.29976', 'ionization_energy': '0.8232928514480591', 'electron_affinity': '-0.48718735575675964', 'bde': '67.879', 'bde_diff': '4.4212265'}"
+[O]N1C#COCCN1,150.3206010546003,"{'max_spin': '0.28939375', 'spin_buried_vol': '27.075191', 'ionization_energy': '0.8606711626052856', 'electron_affinity': '-0.14133641123771667', 'bde': '74.21851', 'bde_diff': '6.0814743'}"
+CN(O)N([O])C1=CC#C1,107.3161182318415,"{'max_spin': '0.27577043', 'spin_buried_vol': '36.934574', 'ionization_energy': '0.3522539436817169', 'electron_affinity': '-0.5473213791847229', 'bde': '70.1195', 'bde_diff': '0.88526154'}"
+[O]NC1=CC=C1NO,100.38779846046651,"{'max_spin': '0.30832797', 'spin_buried_vol': '32.72742', 'ionization_energy': '-0.081142358481884', 'electron_affinity': '-1.0398589372634888', 'bde': '69.046486', 'bde_diff': '-26.140572'}"
+CN([O])C(O)=C=NC=O,158.2484627366066,"{'max_spin': '0.46801254', 'spin_buried_vol': '31.64909', 'ionization_energy': '1.0378327369689941', 'electron_affinity': '-0.3829241991043091', 'bde': '67.63654', 'bde_diff': '5.3644257'}"
+[O]N(OO)N(O)C#COO,103.81817049639565,"{'max_spin': '0.5012056', 'spin_buried_vol': '36.723713', 'ionization_energy': '1.1565557718276978', 'electron_affinity': '0.334965318441391', 'bde': '76.43473', 'bde_diff': '1.1174316'}"
+NN1C#CN([O])CC1,151.25022172927856,"{'max_spin': '0.4048117', 'spin_buried_vol': '28.273478', 'ionization_energy': '0.8823075294494629', 'electron_affinity': '-0.17105421423912048', 'bde': '71.67095', 'bde_diff': '8.052757'}"
+NNC1=C(N([O])O)O1,100.62321935381209,"{'max_spin': '0.35552287', 'spin_buried_vol': '32.8784', 'ionization_energy': '-0.06980996578931808', 'electron_affinity': '-0.5184710025787354', 'bde': '71.08912', 'bde_diff': '-0.6889801'}"
+NN=C(N)N([O])NNO,121.14358076878955,"{'max_spin': '0.41696277', 'spin_buried_vol': '34.908817', 'ionization_energy': '0.47472020983695984', 'electron_affinity': '-0.5708985924720764', 'bde': '65.48455', 'bde_diff': '6.332123'}"
+C#CC(=C=N[O])N(O)NC,71.80798050335477,"{'max_spin': '0.509823', 'spin_buried_vol': '20.04176', 'ionization_energy': '1.2770419120788574', 'electron_affinity': '0.2552579343318939', 'bde': '82.907104', 'bde_diff': '-15.128441'}"
+NNC#CN([O])N(O)NO,139.0055445432663,"{'max_spin': '0.40345532', 'spin_buried_vol': '34.17831', 'ionization_energy': '0.7227420806884766', 'electron_affinity': '0.06356742233037949', 'bde': '75.11727', 'bde_diff': '-4.0739746'}"
+CON(N)C(=O)N([O])CN,116.46943564925876,"{'max_spin': '0.544018', 'spin_buried_vol': '36.32227', 'ionization_energy': '1.578148603439331', 'electron_affinity': '-0.1488153040409088', 'bde': '77.27012', 'bde_diff': '5.8013306'}"
+C=C1CC#CN([O])NO1,135.03341714824947,"{'max_spin': '0.35850707', 'spin_buried_vol': '38.49674', 'ionization_energy': '1.1937884092330933', 'electron_affinity': '0.1908438503742218', 'bde': '73.3118', 'bde_diff': '-2.8630981'}"
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+N#CN([O])C1=NC#C1,97.61353057622912,"{'max_spin': '0.36628932', 'spin_buried_vol': '29.245026', 'ionization_energy': '1.3802610635757446', 'electron_affinity': '0.2238827645778656', 'bde': '82.86884', 'bde_diff': '30.0'}"
+NN([O])N=C(O)OC1=C(N(O)O)C#C1,115.49654400348663,"{'max_spin': '0.3867392', 'spin_buried_vol': '34.833504', 'ionization_energy': '0.01492093876004219', 'electron_affinity': '-0.31084951758384705', 'bde': '72.60726', 'bde_diff': '-4.7710648'}"
+[O]N(O)C=C=O,138.11072862148285,"{'max_spin': '0.38703614', 'spin_buried_vol': '32.462536', 'ionization_energy': '0.7121835350990295', 'electron_affinity': '-0.13134922087192535', 'bde': '69.7637', 'bde_diff': '0.0'}"
+NN([O])OC#CO,133.4690859913826,"{'max_spin': '0.47844085', 'spin_buried_vol': '32.39113', 'ionization_energy': '0.7106873393058777', 'electron_affinity': '-0.048377834260463715', 'bde': '75.38409', 'bde_diff': '-5.550438'}"
+C=C1C=NC=NN([O])C2=C1C#C2,164.64549058675766,"{'max_spin': '0.26213863', 'spin_buried_vol': '27.752422', 'ionization_energy': '1.0454765558242798', 'electron_affinity': '-0.1773190200328827', 'bde': '66.29195', 'bde_diff': '35.46646'}"
+NN([O])NC#CNO,109.52739304304123,"{'max_spin': '0.4816288', 'spin_buried_vol': '33.608833', 'ionization_energy': '0.36677131056785583', 'electron_affinity': '-0.35517945885658264', 'bde': '72.28956', 'bde_diff': '-3.072113'}"
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+NNOc1[nH]c(CO)c([O])c1OO,154.62679064273834,"{'max_spin': '0.38146275', 'spin_buried_vol': '48.69993', 'ionization_energy': '0.6961461305618286', 'electron_affinity': '-0.14966917037963867', 'bde': '76.16613', 'bde_diff': '-1.4775696'}"
+NN1C#CN([O])N=N1,108.56834208965302,"{'max_spin': '0.3479343', 'spin_buried_vol': '25.965057', 'ionization_energy': '1.6590849161148071', 'electron_affinity': '0.4282461702823639', 'bde': '72.561386', 'bde_diff': '7.230896'}"
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+N#CC=CN[O],102.68914270401001,"{'max_spin': '0.37635303', 'spin_buried_vol': '21.506794', 'ionization_energy': '1.6777011156082153', 'electron_affinity': '-0.194027841091156', 'bde': '70.98991', 'bde_diff': '3.608635'}"
+NC#CC#CN([O])O,139.23085746594836,"{'max_spin': '0.40767315', 'spin_buried_vol': '26.337315', 'ionization_energy': '0.8297639489173889', 'electron_affinity': '-0.1308232545852661', 'bde': '73.20412', 'bde_diff': '0.0'}"
+CC#CN([O])ON,155.36407062837054,"{'max_spin': '0.38732067', 'spin_buried_vol': '30.970715', 'ionization_energy': '1.141579031944275', 'electron_affinity': '-0.16321039199829102', 'bde': '73.407135', 'bde_diff': '15.1050415'}"
+CC(C#CN([O])O)ON,148.2199769445828,"{'max_spin': '0.39920262', 'spin_buried_vol': '30.105341', 'ionization_energy': '1.1946355104446411', 'electron_affinity': '-0.13379567861557007', 'bde': '72.105385', 'bde_diff': '0.0'}"
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+C=CCN([O])N(C)O,112.00061345951897,"{'max_spin': '0.490975', 'spin_buried_vol': '37.557766', 'ionization_energy': '0.43696078658103943', 'electron_affinity': '-0.5010095238685608', 'bde': '72.28775', 'bde_diff': '-1.8329239'}"
+C=NC1=C=C=C2C(=O)C=C2N(N)[N]1,154.95884494057722,"{'max_spin': '0.3194787', 'spin_buried_vol': '37.53563', 'ionization_energy': '0.9986132979393005', 'electron_affinity': '0.036906562745571136', 'bde': '66.35464', 'bde_diff': '11.744019'}"
+CN([O])N(NN)C1=CC#C1,109.60187964141369,"{'max_spin': '0.24580573', 'spin_buried_vol': '45.78785', 'ionization_energy': '0.06841755658388138', 'electron_affinity': '-0.8252227306365967', 'bde': '70.53602', 'bde_diff': '3.7602463'}"
+[O]C#COC#CONNO,106.03960502147675,"{'max_spin': '0.4985686', 'spin_buried_vol': '30.968035', 'ionization_energy': '1.8611781597137451', 'electron_affinity': '0.6551948189735413', 'bde': '72.42542', 'bde_diff': '0.0005874634'}"
+CN(N)N=C(CC#N)N(N)[O],106.88705182926995,"{'max_spin': '0.42296904', 'spin_buried_vol': '35.013165', 'ionization_energy': '0.3080599308013916', 'electron_affinity': '-0.44845816493034363', 'bde': '75.97433', 'bde_diff': '5.0286636'}"
+C=C1N=C(NO)N1[O],139.45235991477966,"{'max_spin': '0.49221623', 'spin_buried_vol': '39.06317', 'ionization_energy': '1.3879576921463013', 'electron_affinity': '-0.03188835084438324', 'bde': '75.26644', 'bde_diff': '-2.5315933'}"
+CN([O])N=C1C=CN1,103.27308968135289,"{'max_spin': '0.41172865', 'spin_buried_vol': '36.0516', 'ionization_energy': '0.22259995341300964', 'electron_affinity': '-0.780273973941803', 'bde': '72.18903', 'bde_diff': '9.467201'}"
+CC#C[C]1C#CONN1,100.58840431379421,"{'max_spin': '0.35909194', 'spin_buried_vol': '41.569954', 'ionization_energy': '-0.04453637823462486', 'electron_affinity': '-0.9832791686058044', 'bde': '77.72365', 'bde_diff': '-2.9583817'}"
+C#CC(=C=NC)N[O],146.5759152173996,"{'max_spin': '0.4677016', 'spin_buried_vol': '25.350132', 'ionization_energy': '1.1021983623504639', 'electron_affinity': '-0.41476690769195557', 'bde': '69.620544', 'bde_diff': '9.359848'}"
+C=C(C=N)NC(C#CN([O])O)=NO,138.60029848984308,"{'max_spin': '0.2955491', 'spin_buried_vol': '26.249184', 'ionization_energy': '1.2968000173568726', 'electron_affinity': '0.023770995438098907', 'bde': '72.641716', 'bde_diff': '0.0'}"
+N#CC#CN([O])O,110.94955497980118,"{'max_spin': '0.3811135', 'spin_buried_vol': '30.00523', 'ionization_energy': '1.7630195617675781', 'electron_affinity': '0.37749215960502625', 'bde': '73.204124', 'bde_diff': '0.0'}"
+[O]N1C#CCC=C1N(O)O,141.97698508841648,"{'max_spin': '0.26622394', 'spin_buried_vol': '30.025156', 'ionization_energy': '1.2030813694000244', 'electron_affinity': '0.1404392123222351', 'bde': '72.55756', 'bde_diff': '-1.7407379'}"
+C#CC1=NN=C1OC#CNN[O],154.94052616187503,"{'max_spin': '0.43076676', 'spin_buried_vol': '27.493816', 'ionization_energy': '1.0928062200546265', 'electron_affinity': '-0.10075832903385162', 'bde': '72.29381', 'bde_diff': '0.78980255'}"
+CN([O])C#CN1NNO1,143.2514863865716,"{'max_spin': '0.3805191', 'spin_buried_vol': '27.631987', 'ionization_energy': '0.6033454537391663', 'electron_affinity': '-0.4136106073856354', 'bde': '70.440926', 'bde_diff': '3.4404526'}"
+NN=NC#CN([O])O,153.494260932718,"{'max_spin': '0.34790426', 'spin_buried_vol': '27.206673', 'ionization_energy': '0.7306098341941833', 'electron_affinity': '-0.3270963132381439', 'bde': '73.52903', 'bde_diff': '0.0'}"
+CON([O])C1=NO1,120.87995314598086,"{'max_spin': '0.5191747', 'spin_buried_vol': '24.901175', 'ionization_energy': '1.5483647584915161', 'electron_affinity': '-0.023249268531799316', 'bde': '77.48333', 'bde_diff': '21.122818'}"
+C=CCN[O],92.7407099860055,"{'max_spin': '0.49905646', 'spin_buried_vol': '30.000278', 'ionization_energy': '1.198196291923523', 'electron_affinity': '-0.9182603359222412', 'bde': '71.76103', 'bde_diff': '8.362778'}"
+C=C=C([O])CO,110.54351347046241,"{'max_spin': '0.606979', 'spin_buried_vol': '35.945427', 'ionization_energy': '1.6609715223312378', 'electron_affinity': '0.08449549227952957', 'bde': '81.98092', 'bde_diff': '-0.98683167'}"
+[O]NC1=NCC1,99.93627999510085,"{'max_spin': '0.298136', 'spin_buried_vol': '30.636711', 'ionization_energy': '1.5012567043304443', 'electron_affinity': '-0.5307405591011047', 'bde': '70.7996', 'bde_diff': '8.0664215'}"
+NNN([O])CO,104.03447033677782,"{'max_spin': '0.4696776', 'spin_buried_vol': '40.210796', 'ionization_energy': '0.38153716921806335', 'electron_affinity': '-0.5191678404808044', 'bde': '72.29002', 'bde_diff': '-0.07433319'}"
+[O]N1COOC#CN(O)O1,142.10577929871422,"{'max_spin': '0.42960414', 'spin_buried_vol': '27.65898', 'ionization_energy': '1.2146812677383423', 'electron_affinity': '0.06541494280099869', 'bde': '76.464165', 'bde_diff': '2.8755417'}"
+CN1C#CN(O)N(N(C)NN)O[N]1,116.78039788348335,"{'max_spin': '0.33576', 'spin_buried_vol': '42.331707', 'ionization_energy': '0.1670311987400055', 'electron_affinity': '-0.8678445816040039', 'bde': '72.9487', 'bde_diff': '-1.3635712'}"
+CN(O)C#C[O],124.13374648775374,"{'max_spin': '0.41159335', 'spin_buried_vol': '36.60308', 'ionization_energy': '0.9847184419631958', 'electron_affinity': '0.24097022414207458', 'bde': '64.582054', 'bde_diff': '6.3183594'}"
+CN([O])C#CNO,161.0080782345363,"{'max_spin': '0.37254608', 'spin_buried_vol': '33.681404', 'ionization_energy': '0.8781810998916626', 'electron_affinity': '-0.42109620571136475', 'bde': '70.523766', 'bde_diff': '-0.16599274'}"
+C#CN([O])NNC,157.76281291246414,"{'max_spin': '0.44835004', 'spin_buried_vol': '30.180315', 'ionization_energy': '0.9354748129844666', 'electron_affinity': '-0.2316884994506836', 'bde': '73.6139', 'bde_diff': '-0.6471329'}"
+[O]C(=C=C1NN1)NO,142.36166025911058,"{'max_spin': '0.38583648', 'spin_buried_vol': '42.429504', 'ionization_energy': '1.581445336341858', 'electron_affinity': '0.13724285364151', 'bde': '69.025894', 'bde_diff': '0.89001465'}"
+CC(=N)N([O])C#N,57.919977962970734,"{'max_spin': '0.47135004', 'spin_buried_vol': '31.48748', 'ionization_energy': '2.5118792057037354', 'electron_affinity': '0.5294053554534912', 'bde': '83.34951', 'bde_diff': '12.586693'}"
+NNN([O])C1=NN1NN,144.62115152393068,"{'max_spin': '0.35358793', 'spin_buried_vol': '33.14017', 'ionization_energy': '0.6706838607788086', 'electron_affinity': '-0.2514796555042267', 'bde': '76.34663', 'bde_diff': '0.7250366'}"
+[O]NN(O)C#CC1C#C1,100.28032434838158,"{'max_spin': '0.3649194', 'spin_buried_vol': '33.010273', 'ionization_energy': '0.3300071358680725', 'electron_affinity': '-0.651475727558136', 'bde': '72.43624', 'bde_diff': '2.662674'}"
+NC1=C=NN1[O],153.93292983940668,"{'max_spin': '0.492889', 'spin_buried_vol': '30.972826', 'ionization_energy': '1.105690836906433', 'electron_affinity': '-0.2644929587841034', 'bde': '68.32631', 'bde_diff': '9.77887'}"
+NON1CN=C(O)N([O])ON1,121.04261374473573,"{'max_spin': '0.41828263', 'spin_buried_vol': '29.331347', 'ionization_energy': '1.4438351392745972', 'electron_affinity': '0.06693609803915024', 'bde': '79.96656', 'bde_diff': '-7.0616226'}"
+C=NN1ON(N(C)O)[N]C#CN1NCOC,140.98707986516615,"{'max_spin': '0.32103875', 'spin_buried_vol': '50.393456', 'ionization_energy': '0.5059897303581238', 'electron_affinity': '0.12475024908781052', 'bde': '77.215645', 'bde_diff': '-3.7642975'}"
+CC(N)(N)N([O])O,140.36569717952182,"{'max_spin': '0.49873304', 'spin_buried_vol': '44.32708', 'ionization_energy': '0.5395512580871582', 'electron_affinity': '-0.564139723777771', 'bde': '71.25923', 'bde_diff': '0.0'}"
+[O]C1=C2C(=O)OC1=C2C1=NN1,108.90962955355646,"{'max_spin': '0.22459991', 'spin_buried_vol': '48.053772', 'ionization_energy': '1.837950587272644', 'electron_affinity': '0.940371572971344', 'bde': '77.85079', 'bde_diff': '-8.812592'}"
+[O]N(O)C#CN(O)NNO,145.5207854360342,"{'max_spin': '0.41284692', 'spin_buried_vol': '30.143705', 'ionization_energy': '0.9800100326538086', 'electron_affinity': '-0.006171278655529022', 'bde': '71.85648', 'bde_diff': '0.0'}"
+CC#CN(N)N[O],145.85431357792444,"{'max_spin': '0.48220366', 'spin_buried_vol': '25.36914', 'ionization_energy': '0.8476393818855286', 'electron_affinity': '-0.21858394145965576', 'bde': '73.58339', 'bde_diff': '6.7571945'}"
+CN([O])C=N,109.86878886393137,"{'max_spin': '0.49104854', 'spin_buried_vol': '29.341188', 'ionization_energy': '1.3917980194091797', 'electron_affinity': '-0.37745505571365356', 'bde': '72.48875', 'bde_diff': '20.176033'}"
+NNCN([O])O,144.92269751003812,"{'max_spin': '0.4977485', 'spin_buried_vol': '35.640915', 'ionization_energy': '0.7490836977958679', 'electron_affinity': '-0.5310873985290527', 'bde': '72.88169', 'bde_diff': '0.0'}"
+NN([O])N(O)C#CO,138.70756855181284,"{'max_spin': '0.42578766', 'spin_buried_vol': '35.715687', 'ionization_energy': '0.6099584698677063', 'electron_affinity': '-0.07950299233198166', 'bde': '73.610794', 'bde_diff': '-8.145409'}"
+O=N[N]OOC1=NN1,64.11982733862743,"{'max_spin': '0.44374365', 'spin_buried_vol': '25.502', 'ionization_energy': '1.815454125404358', 'electron_affinity': '0.9073461890220642', 'bde': '81.15984', 'bde_diff': '-8.238182'}"
+CC(=NON)N([O])O,167.959042429924,"{'max_spin': '0.40705878', 'spin_buried_vol': '38.31198', 'ionization_energy': '1.0078989267349243', 'electron_affinity': '-0.3264177441596985', 'bde': '68.21324', 'bde_diff': '0.0'}"
+NN(O)N([O])C#CO,140.0602552230869,"{'max_spin': '0.39775515', 'spin_buried_vol': '32.281918', 'ionization_energy': '0.9030686020851135', 'electron_affinity': '-0.005148284137248993', 'bde': '75.88919', 'bde_diff': '-10.423805'}"
+C#CON(N=NN[O])N=NC(=C=C(C#C)C1=C=N1)N=O,156.1243358744042,"{'max_spin': '0.3245711', 'spin_buried_vol': '29.6269', 'ionization_energy': '1.0321288108825684', 'electron_affinity': '-0.016647107899188995', 'bde': '71.32358', 'bde_diff': '5.625534'}"
+NNC#CN([O])NNN,149.9843573995999,"{'max_spin': '0.40523767', 'spin_buried_vol': '38.50851', 'ionization_energy': '0.71347975730896', 'electron_affinity': '-0.23273906111717224', 'bde': '73.66797', 'bde_diff': '-5.0053787'}"
+CO[N]N(O)C1=C=C(C(=C=N)NN)C1=N,99.94073057174683,"{'max_spin': '0.90843415', 'spin_buried_vol': '45.36244', 'ionization_energy': '0.12327659875154495', 'electron_affinity': '-0.3129500150680542', 'bde': '75.568474', 'bde_diff': '-18.955673'}"
+CC(O)C#CN(N)[O],164.02432024478912,"{'max_spin': '0.34866017', 'spin_buried_vol': '31.457329', 'ionization_energy': '1.0403027534484863', 'electron_affinity': '-0.31957343220710754', 'bde': '75.62194', 'bde_diff': '3.9408417'}"
+CC1=NNC1N[O],82.99250343016215,"{'max_spin': '0.47236344', 'spin_buried_vol': '25.945435', 'ionization_energy': '1.2637910842895508', 'electron_affinity': '-0.9318259358406067', 'bde': '71.93343', 'bde_diff': '8.37265'}"
+C=C(NO)C(=C=N)N(O)N[O],104.99685323238373,"{'max_spin': '0.48324424', 'spin_buried_vol': '29.159065', 'ionization_energy': '0.31972089409828186', 'electron_affinity': '-0.2604908049106598', 'bde': '71.94982', 'bde_diff': '-11.2355'}"
+NN1N=CC#CN1[O],152.784903592297,"{'max_spin': '0.2922695', 'spin_buried_vol': '28.691463', 'ionization_energy': '1.0348968505859375', 'electron_affinity': '0.023632310330867767', 'bde': '74.31139', 'bde_diff': '5.8781967'}"
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+ONC1=NC#COOC1=C=CC1=C[N]1,147.70029026269913,"{'max_spin': '0.4195289', 'spin_buried_vol': '27.312563', 'ionization_energy': '0.7427420616149902', 'electron_affinity': '-0.2998025119304657', 'bde': '63.14822', 'bde_diff': '12.094158'}"
+[O]N(O)C1=C(C2=CN2)N1,101.22053319215775,"{'max_spin': '0.38857347', 'spin_buried_vol': '29.641212', 'ionization_energy': '0.14110514521598816', 'electron_affinity': '-0.4672587215900421', 'bde': '71.5546', 'bde_diff': '-12.923641'}"
+C#CN=NN([O])N1C#CN=C(C(=C)O)N2NN1C2OO,120.01440680027008,"{'max_spin': '0.4459291', 'spin_buried_vol': '38.108974', 'ionization_energy': '1.274753212928772', 'electron_affinity': '0.23247462511062622', 'bde': '77.0238', 'bde_diff': '-3.093422'}"
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+CN(N(O)O)N([O])C#CO,152.35869887684072,"{'max_spin': '0.40825367', 'spin_buried_vol': '39.48908', 'ionization_energy': '1.076689600944519', 'electron_affinity': '0.06914430111646652', 'bde': '78.006966', 'bde_diff': '-12.54158'}"
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+ON(O)[N]C1=NCC1,91.21543407440186,"{'max_spin': '0.40686464', 'spin_buried_vol': '36.558666', 'ionization_energy': '0.7830535769462585', 'electron_affinity': '0.37158799171447754', 'bde': '86.2357', 'bde_diff': '-12.179886'}"
+C#CC(C)(N[O])ON=C1OC2=C(C#C2)C1=C,156.6552252514022,"{'max_spin': '0.3620596', 'spin_buried_vol': '29.574612', 'ionization_energy': '0.8302136659622192', 'electron_affinity': '-0.42828646302223206', 'bde': '73.47432', 'bde_diff': '8.851456'}"
+CN(N)N([O])C#CN(N)N,123.3758072427341,"{'max_spin': '0.3475024', 'spin_buried_vol': '33.309486', 'ionization_energy': '0.4814351499080658', 'electron_affinity': '-0.1616872251033783', 'bde': '77.48519', 'bde_diff': '1.2365112'}"
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+C[N]C1=C(O)C(=NN)C23NNN1C(=C2N)O3,106.21586495637895,"{'max_spin': '0.193189', 'spin_buried_vol': '53.657726', 'ionization_energy': '-0.12251301854848862', 'electron_affinity': '-0.8907882571220398', 'bde': '80.07531', 'bde_diff': '-10.748749'}"
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+N=C1ON(O)C2=C=C(ONN2N([O])O)N1O,135.3586312532425,"{'max_spin': '0.2730307', 'spin_buried_vol': '49.010166', 'ionization_energy': '0.19364166259765625', 'electron_affinity': '-0.25355803966522217', 'bde': '74.95435', 'bde_diff': '-3.038498'}"
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+C#CN(O)N(O)N[O],128.07131326198578,"{'max_spin': '0.49170285', 'spin_buried_vol': '27.656456', 'ionization_energy': '1.3188711404800415', 'electron_affinity': '-0.10114357620477676', 'bde': '71.72909', 'bde_diff': '3.0189056'}"
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+C#CC1=C2C#COC#C[C](NO1)C2=C=NN,92.28908209289823,"{'max_spin': '0.39636418', 'spin_buried_vol': '31.025785', 'ionization_energy': '0.4400940537452698', 'electron_affinity': '-0.3205344080924988', 'bde': '92.38302', 'bde_diff': '-9.42421'}"
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+N#CNC1=C(C#CN)O[N]OC1=O,166.74604346922465,"{'max_spin': '0.3473204', 'spin_buried_vol': '35.025036', 'ionization_energy': '0.9698736071586609', 'electron_affinity': '-0.1382719874382019', 'bde': '74.9249', 'bde_diff': '6.706421'}"
+N#CN([O])C1=NN=C1,75.3860035453524,"{'max_spin': '0.26701766', 'spin_buried_vol': '29.861996', 'ionization_energy': '2.231678009033203', 'electron_affinity': '0.479620099067688', 'bde': '82.81266', 'bde_diff': '26.227516'}"
+N=CN1[N]C#COCC2=C=C21,99.89382147789003,"{'max_spin': '0.31711757', 'spin_buried_vol': '32.60357', 'ionization_energy': '0.3480956554412842', 'electron_affinity': '-0.5949336290359497', 'bde': '76.82091', 'bde_diff': '2.841957'}"
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+[O]N(O)C#CCNO,146.19739553758075,"{'max_spin': '0.4028534', 'spin_buried_vol': '30.159883', 'ionization_energy': '1.2123183012008667', 'electron_affinity': '-0.011040233075618744', 'bde': '72.01888', 'bde_diff': '0.0'}"
+[O]N(O)C#CC=CO,155.23516545125415,"{'max_spin': '0.36092153', 'spin_buried_vol': '30.059126', 'ionization_energy': '0.8491665124893188', 'electron_affinity': '-0.20423990488052368', 'bde': '72.68645', 'bde_diff': '0.0'}"
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+C=NC12ONN3C(=C=O)C(=C[O])C4=NC1=C4C32NO,131.9113186597824,"{'max_spin': '0.3303271', 'spin_buried_vol': '48.427673', 'ionization_energy': '0.9752810001373291', 'electron_affinity': '0.49955180287361145', 'bde': '69.78417', 'bde_diff': '1.7294159'}"
+C=CN([O])ON,149.9189767752375,"{'max_spin': '0.36585858', 'spin_buried_vol': '33.73181', 'ionization_energy': '1.0271756649017334', 'electron_affinity': '-0.5281857848167419', 'bde': '70.444786', 'bde_diff': '17.130157'}"
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+[O]N(O)N1C#CC(=O)C2=C=C=C2N=N1,128.0635179366384,"{'max_spin': '0.43331996', 'spin_buried_vol': '30.995913', 'ionization_energy': '1.1068451404571533', 'electron_affinity': '0.1709098517894745', 'bde': '74.075264', 'bde_diff': '0.0'}"
+NNN([O])C1=NC1,165.19145345687866,"{'max_spin': '0.31899762', 'spin_buried_vol': '31.141335', 'ionization_energy': '0.8511761426925659', 'electron_affinity': '-0.2966374158859253', 'bde': '75.33956', 'bde_diff': '2.0521622'}"
+C=CN([O])C(=N)N,115.37386912107466,"{'max_spin': '0.41268742', 'spin_buried_vol': '33.40514', 'ionization_energy': '1.4666433334350586', 'electron_affinity': '-0.3257277309894562', 'bde': '72.604', 'bde_diff': '31.464394'}"
+C#CN(N[O])C1=C(N)C#C1,96.76852107048035,"{'max_spin': '0.29564726', 'spin_buried_vol': '36.550884', 'ionization_energy': '-0.10662633925676346', 'electron_affinity': '-0.7177346348762512', 'bde': '74.13917', 'bde_diff': '3.037468'}"
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+C=C[C](O)C#CCO,121.90178275108337,"{'max_spin': '0.34547913', 'spin_buried_vol': '39.17574', 'ionization_energy': '0.33890101313591003', 'electron_affinity': '-1.0105143785476685', 'bde': '70.460365', 'bde_diff': '11.20665'}"
+[O]N(O)OC#CN(O)O,111.71239247492382,"{'max_spin': '0.4780979', 'spin_buried_vol': '30.86592', 'ionization_energy': '0.732964813709259', 'electron_affinity': '0.27232056856155396', 'bde': '76.28', 'bde_diff': '-4.2515793'}"
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+C#CC(C=O)=C1OC2(C#C2)ONC(=O)C1(O)C([O])=CN,149.74885497774397,"{'max_spin': '0.4277796', 'spin_buried_vol': '36.130714', 'ionization_energy': '0.6477091908454895', 'electron_affinity': '-0.32902392745018005', 'bde': '70.227806', 'bde_diff': '11.115959'}"
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+C=C1C#CC2=C(O)N(N)N1N1OO[CH]C=C3C#CC321,93.96610809223995,"{'max_spin': '0.28880528', 'spin_buried_vol': '39.76715', 'ionization_energy': '0.036552879959344864', 'electron_affinity': '-0.5020631551742554', 'bde': '81.63726', 'bde_diff': '-10.117203'}"
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+[O]N(O)C=C(O)O,107.83946150541306,"{'max_spin': '0.46975675', 'spin_buried_vol': '34.957413', 'ionization_energy': '0.3431815207004547', 'electron_affinity': '-0.41721439361572266', 'bde': '70.18516', 'bde_diff': '-9.493717'}"
+C#CN([O])N(O)CC,149.4736479031188,"{'max_spin': '0.47173443', 'spin_buried_vol': '32.89674', 'ionization_energy': '1.1614465713500977', 'electron_affinity': '0.05847278982400894', 'bde': '75.55412', 'bde_diff': '-3.8898544'}"
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+[O]N(O)C#CC=C(NO)N1C=N1,123.28227231332234,"{'max_spin': '0.3886846', 'spin_buried_vol': '29.965199', 'ionization_energy': '0.5023455023765564', 'electron_affinity': '-0.3713459372520447', 'bde': '72.68645', 'bde_diff': '0.0'}"
+N#CN([O])N(O)NN,100.38475525379182,"{'max_spin': '0.5377435', 'spin_buried_vol': '33.490726', 'ionization_energy': '1.6768118143081665', 'electron_affinity': '0.46872809529304504', 'bde': '78.32501', 'bde_diff': '-3.4895706'}"
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+C=CN([O])C1=C=N1,157.6586316568511,"{'max_spin': '0.3747885', 'spin_buried_vol': '30.483583', 'ionization_energy': '0.8126378655433655', 'electron_affinity': '-0.4214649200439453', 'bde': '75.6186', 'bde_diff': '32.84384'}"
+N=C1C=CONC#CC2(COO2)C(N(N)N([O])O)=N1,159.2203241011926,"{'max_spin': '0.33027965', 'spin_buried_vol': '42.386147', 'ionization_energy': '0.8999978303909302', 'electron_affinity': '-0.06125166267156601', 'bde': '75.19832', 'bde_diff': '0.0'}"
+C=C(N)C#CN([O])O,148.5831016557557,"{'max_spin': '0.30720165', 'spin_buried_vol': '26.120647', 'ionization_energy': '1.19698965549469', 'electron_affinity': '0.020267345011234283', 'bde': '72.641716', 'bde_diff': '0.0'}"
+[O]N(O)C1=NN1,138.2964140517371,"{'max_spin': '0.2923233', 'spin_buried_vol': '27.88234', 'ionization_energy': '1.3163844347000122', 'electron_affinity': '-0.05936483293771744', 'bde': '75.95949', 'bde_diff': '-2.0151749'}"
+N[N]C=C=C(N)N(O)O,118.25643787639481,"{'max_spin': '0.38108832', 'spin_buried_vol': '46.023132', 'ionization_energy': '0.24320627748966217', 'electron_affinity': '-0.7921457886695862', 'bde': '75.0328', 'bde_diff': '-5.767441'}"
+NN([O])N1C=N1,125.42345687321253,"{'max_spin': '0.54649353', 'spin_buried_vol': '35.964314', 'ionization_energy': '0.5199911594390869', 'electron_affinity': '-0.43161582946777344', 'bde': '73.39976', 'bde_diff': '8.618477'}"
+CN1O[N]N(O)C#CN1NO,116.01343443564006,"{'max_spin': '0.28389823', 'spin_buried_vol': '35.90953', 'ionization_energy': '0.3336279094219208', 'electron_affinity': '-0.43654438853263855', 'bde': '72.48793', 'bde_diff': '0.685936'}"
+CC1C#CC1=C(N)[O],128.671950672354,"{'max_spin': '0.35735285', 'spin_buried_vol': '40.8238', 'ionization_energy': '0.456400066614151', 'electron_affinity': '-0.6847663521766663', 'bde': '62.769924', 'bde_diff': '12.102177'}"
+[O]N1C#CC1=CO,113.22911020687647,"{'max_spin': '0.24790174', 'spin_buried_vol': '35.71839', 'ionization_energy': '0.39456042647361755', 'electron_affinity': '-0.4936070740222931', 'bde': '69.914116', 'bde_diff': '-5.2134933'}"
+COCC=C=C=CC#CN([O])N(C)O,164.06007546186447,"{'max_spin': '0.3375801', 'spin_buried_vol': '32.994602', 'ionization_energy': '0.9522219300270081', 'electron_affinity': '-0.22082042694091797', 'bde': '77.214806', 'bde_diff': '-7.0922394'}"
+CNN([O])OC#CN(O)O,136.54266001709868,"{'max_spin': '0.4248021', 'spin_buried_vol': '39.197166', 'ionization_energy': '0.5877457857131958', 'electron_affinity': '0.11428020149469376', 'bde': '75.92283', 'bde_diff': '-3.8944092'}"
+[CH]=C(N)N=NC(=C=C1OOC1=N)N(N)O,122.35402882099152,"{'max_spin': '0.6371636', 'spin_buried_vol': '29.212208', 'ionization_energy': '0.9625744223594666', 'electron_affinity': '-0.2990317642688751', 'bde': '114.19321', 'bde_diff': '-45.94584'}"
+NC1=C(ON(N)[O])C=N1,98.23289718798229,"{'max_spin': '0.34232315', 'spin_buried_vol': '35.134094', 'ionization_energy': '0.11719877272844315', 'electron_affinity': '-0.567993700504303', 'bde': '73.25565', 'bde_diff': '0.89521027'}"
+[O]NC#COCC=O,105.28856718540192,"{'max_spin': '0.4033386', 'spin_buried_vol': '25.455498', 'ionization_energy': '1.5417619943618774', 'electron_affinity': '-0.2757852077484131', 'bde': '72.206055', 'bde_diff': '0.5844116'}"
+[O]N(O)C#COC1CC1,151.59622216437543,"{'max_spin': '0.4416688', 'spin_buried_vol': '29.764381', 'ionization_energy': '1.0096142292022705', 'electron_affinity': '-0.0502617284655571', 'bde': '72.02842', 'bde_diff': '0.0'}"
+NC#CN(O)N([O])CN,121.59641976867402,"{'max_spin': '0.47372097', 'spin_buried_vol': '36.476192', 'ionization_energy': '0.46552523970603943', 'electron_affinity': '-0.23666217923164368', 'bde': '74.51337', 'bde_diff': '1.3290558'}"
+[CH]=C=C=c1c(=NC2(C#C)NN2)ooc1=C(N)OON,104.48815350021634,"{'max_spin': '0.43676576', 'spin_buried_vol': '43.113384', 'ionization_energy': '0.4799942672252655', 'electron_affinity': '-0.47303101420402527', 'bde': '86.14237', 'bde_diff': '-8.969704'}"
+NNNN([O])C#CO,165.42434583391463,"{'max_spin': '0.4372934', 'spin_buried_vol': '38.369614', 'ionization_energy': '0.9534910321235657', 'electron_affinity': '-0.15309005975723267', 'bde': '73.8045', 'bde_diff': '-8.087814'}"
+CC1=CCC#COO[N]1,106.86907689060484,"{'max_spin': '0.36812595', 'spin_buried_vol': '37.717854', 'ionization_energy': '1.451224684715271', 'electron_affinity': '-0.49946314096450806', 'bde': '72.4215', 'bde_diff': '1.0350189'}"
+[O]N(O)C#COCO,151.27137498557568,"{'max_spin': '0.42323348', 'spin_buried_vol': '29.85969', 'ionization_energy': '1.0082550048828125', 'electron_affinity': '-0.039096347987651825', 'bde': '72.02842', 'bde_diff': '0.0'}"
+ONN1[N]C#CN=N1,98.96572722707475,"{'max_spin': '0.28999498', 'spin_buried_vol': '31.7646', 'ionization_energy': '1.3846064805984497', 'electron_affinity': '0.4387316405773163', 'bde': '70.87325', 'bde_diff': '1.0974884'}"
+CNC#CN(N)[O],109.58214773450578,"{'max_spin': '0.3995523', 'spin_buried_vol': '31.179121', 'ionization_energy': '0.4341096580028534', 'electron_affinity': '-0.4535519778728485', 'bde': '75.17776', 'bde_diff': '4.124283'}"
+CNON=CC#CC1=NC(=N[C](O)O)C(=C=NN)C#C1,99.60758709056039,"{'max_spin': '0.20631924', 'spin_buried_vol': '40.886303', 'ionization_energy': '-0.23889383673667908', 'electron_affinity': '-0.602439820766449', 'bde': '78.663216', 'bde_diff': '2.5032578'}"
+[CH]=C=C(C=C=C(N)OOO)C(=N)CO,123.91339612858636,"{'max_spin': '0.36047164', 'spin_buried_vol': '50.671616', 'ionization_energy': '1.280557632446289', 'electron_affinity': '-0.42626237869262695', 'bde': '81.93952', 'bde_diff': '-1.955658'}"
+CC1C#CC(=N)ON1[O],122.85283405653067,"{'max_spin': '0.41212162', 'spin_buried_vol': '33.049534', 'ionization_energy': '1.7043694257736206', 'electron_affinity': '-0.0151430144906044', 'bde': '73.071526', 'bde_diff': '10.878998'}"
+CC(=NC(CO)=C(O)C(N)C#CN=N)N[O],136.54554424967085,"{'max_spin': '0.3610648', 'spin_buried_vol': '25.533718', 'ionization_energy': '0.7308472394943237', 'electron_affinity': '-0.578726053237915', 'bde': '71.27071', 'bde_diff': '-5.885559'}"
+NOOOC#CN([O])O,135.38838062754698,"{'max_spin': '0.42437547', 'spin_buried_vol': '29.805716', 'ionization_energy': '1.293761134147644', 'electron_affinity': '0.08942543715238571', 'bde': '72.02842', 'bde_diff': '0.0'}"
+O=CC=C([N]O)C1=CC#C1,170.2558791355363,"{'max_spin': '0.25081772', 'spin_buried_vol': '42.598263', 'ionization_energy': '1.0823873281478882', 'electron_affinity': '0.004177486523985863', 'bde': '78.18163', 'bde_diff': '-9.728516'}"
+CO[C]1CC23C(=N)NC#CN2N1N3O,73.95820701122284,"{'max_spin': '0.6018868', 'spin_buried_vol': '54.052547', 'ionization_energy': '-0.760669469833374', 'electron_affinity': '-1.1329901218414307', 'bde': '95.81713', 'bde_diff': '-20.277168'}"
+NN(N)C#CN([O])N(O)O,133.8451943674258,"{'max_spin': '0.37223047', 'spin_buried_vol': '32.43537', 'ionization_energy': '0.5770120620727539', 'electron_affinity': '0.09014616161584854', 'bde': '74.43367', 'bde_diff': '-0.48480225'}"
+[O]N1C#CNCON1,130.85833239768232,"{'max_spin': '0.43681404', 'spin_buried_vol': '26.873398', 'ionization_energy': '0.8069705367088318', 'electron_affinity': '-0.08406873792409897', 'bde': '73.45731', 'bde_diff': '-0.767128'}"
+[O]NN1C=C=C=CCO1,158.20937613078524,"{'max_spin': '0.34580967', 'spin_buried_vol': '35.062435', 'ionization_energy': '0.8291789293289185', 'electron_affinity': '-0.4725840389728546', 'bde': '72.81036', 'bde_diff': '1.8560562'}"
+[O]N1C#CC#CC1=C1N=CON=CC(C=O)=N1,106.62086880207062,"{'max_spin': '0.43872398', 'spin_buried_vol': '28.557068', 'ionization_energy': '2.06181001663208', 'electron_affinity': '0.6722992062568665', 'bde': '71.59977', 'bde_diff': '19.24733'}"
+CC#CN([O])NOO,136.64005780220032,"{'max_spin': '0.42388475', 'spin_buried_vol': '33.377193', 'ionization_energy': '1.3915990591049194', 'electron_affinity': '0.08161715418100357', 'bde': '76.81144', 'bde_diff': '3.5161896'}"
+NNN([O])C=C1C=NN1,101.85138108049121,"{'max_spin': '0.40248954', 'spin_buried_vol': '41.62523', 'ionization_energy': '0.13947317004203796', 'electron_affinity': '-0.5667274594306946', 'bde': '68.88074', 'bde_diff': '4.180855'}"
+C#CN(N[O])N(O)O,133.69540792703629,"{'max_spin': '0.48737404', 'spin_buried_vol': '33.06411', 'ionization_energy': '1.4323219060897827', 'electron_affinity': '-0.04478513449430466', 'bde': '74.072426', 'bde_diff': '0.18704224'}"
+[O]N=C1C#CC1,118.3609055259398,"{'max_spin': '0.4575628', 'spin_buried_vol': '21.24314', 'ionization_energy': '1.0074846744537354', 'electron_affinity': '-0.06247711926698685', 'bde': '83.46676', 'bde_diff': '5.2384186'}"
+C=C=C1OC(O)=C2C#CC2[N]NC(=O)C1=NC,123.54151120356153,"{'max_spin': '0.39545026', 'spin_buried_vol': '37.14702', 'ionization_energy': '0.5082200765609741', 'electron_affinity': '-0.7669963240623474', 'bde': '78.590324', 'bde_diff': '-11.251968'}"
+CC=C=C(N[O])N(O)O,133.88153661148888,"{'max_spin': '0.43313482', 'spin_buried_vol': '35.307823', 'ionization_energy': '1.1861177682876587', 'electron_affinity': '-0.47780677676200867', 'bde': '71.20844', 'bde_diff': '-1.918869'}"
+NNC#CN([O])N(O)O,137.68319648504257,"{'max_spin': '0.3943763', 'spin_buried_vol': '32.40201', 'ionization_energy': '0.6595664024353027', 'electron_affinity': '0.07057154923677444', 'bde': '74.61573', 'bde_diff': '-3.5724335'}"
+N=N[C]1C#CNNON1,123.17856465067182,"{'max_spin': '0.22556227', 'spin_buried_vol': '41.788006', 'ionization_energy': '0.4074538052082062', 'electron_affinity': '-0.584263801574707', 'bde': '72.87854', 'bde_diff': '-8.559334'}"
+[O]N(O)n1c#ccc1,115.81401462214333,"{'max_spin': '0.37755954', 'spin_buried_vol': '36.934235', 'ionization_energy': '0.11679486185312271', 'electron_affinity': '-0.40426093339920044', 'bde': '72.73508', 'bde_diff': '0.0'}"
+NNC#CN(O)N(N)[O],117.99870473146439,"{'max_spin': '0.41756094', 'spin_buried_vol': '38.131287', 'ionization_energy': '0.3902910053730011', 'electron_affinity': '-0.2347193956375122', 'bde': '73.610794', 'bde_diff': '-2.5674973'}"
+NN(C#CN([O])O)NO,137.89096446761062,"{'max_spin': '0.4019736', 'spin_buried_vol': '30.2223', 'ionization_energy': '0.8004906177520752', 'electron_affinity': '-0.10867127031087875', 'bde': '71.85648', 'bde_diff': '0.0'}"
+[O]n1ncc2on(C#CO)ooc21,114.51778398241316,"{'max_spin': '0.19260728', 'spin_buried_vol': '45.47006', 'ionization_energy': '1.1997624635696411', 'electron_affinity': '0.40163031220436096', 'bde': '79.02596', 'bde_diff': '-18.59111'}"
+CN(O)N(C)N(N[O])C1(N)C#CC2=C(N)C1=N2,181.70452787194932,"{'max_spin': '0.20533326', 'spin_buried_vol': '50.26572', 'ionization_energy': '0.6823986172676086', 'electron_affinity': '-0.3568524420261383', 'bde': '74.7377', 'bde_diff': '-4.741722'}"
+CN([O])N=c1cn1,103.04309744494302,"{'max_spin': '0.41717812', 'spin_buried_vol': '32.620865', 'ionization_energy': '0.36641064286231995', 'electron_affinity': '-0.6688799858093262', 'bde': '72.38589', 'bde_diff': '19.89325'}"
+[O]N(C#COO)N(O)O,104.63691902160643,"{'max_spin': '0.4028949', 'spin_buried_vol': '32.46957', 'ionization_energy': '1.2440950870513916', 'electron_affinity': '0.2942102253437042', 'bde': '75.02097', 'bde_diff': '-1.0721054'}"
+OCN1N=N[N]C#CN(N(O)O)O1,95.71067994832993,"{'max_spin': '0.31470644', 'spin_buried_vol': '30.508362', 'ionization_energy': '1.3784023523330688', 'electron_affinity': '0.4396510422229767', 'bde': '75.550446', 'bde_diff': '-1.3235855'}"
+C#COC(=CN[O])NN(N)N,95.87321897063937,"{'max_spin': '0.33008394', 'spin_buried_vol': '32.51982', 'ionization_energy': '0.14918339252471924', 'electron_affinity': '-0.5713291168212891', 'bde': '67.2247', 'bde_diff': '-1.3239136'}"
+N=NN([O])C#CNO,90.22658303805761,"{'max_spin': '0.55488175', 'spin_buried_vol': '29.971766', 'ionization_energy': '1.2063342332839966', 'electron_affinity': '0.2869907319545746', 'bde': '78.22939', 'bde_diff': '-7.150261'}"
+C=C(C(=O)C#N)C1=NC1=C=C[O],83.68568051712856,"{'max_spin': '0.59585136', 'spin_buried_vol': '35.0946', 'ionization_energy': '1.534006953239441', 'electron_affinity': '0.4990021288394928', 'bde': '80.09783', 'bde_diff': '8.159225'}"
+NN=NN=C1C2=C=C3N[N]C(=NN3N=C3OC31)N=N2,175.5753166931016,"{'max_spin': '0.2927632', 'spin_buried_vol': '46.588875', 'ionization_energy': '1.1428370475769043', 'electron_affinity': '-0.14938971400260925', 'bde': '68.40527', 'bde_diff': '-2.9079285'}"
+COC#CN([O])NN,152.46710248504365,"{'max_spin': '0.41048607', 'spin_buried_vol': '37.036793', 'ionization_energy': '0.7801087498664856', 'electron_affinity': '-0.20546764135360718', 'bde': '75.69367', 'bde_diff': '-0.17479706'}"
+CON1C#C[C](O)N(NN)C(O)=C1,80.33589571714403,"{'max_spin': '0.45230213', 'spin_buried_vol': '41.24651', 'ionization_energy': '-0.7410949468612671', 'electron_affinity': '-1.371104121208191', 'bde': '80.212135', 'bde_diff': '-20.266624'}"
+N#CCN1C#CN2NC3=NOC(C3=N1)N(ON)N2[O],131.95392709331855,"{'max_spin': '0.31624898', 'spin_buried_vol': '41.61899', 'ionization_energy': '0.9698357582092285', 'electron_affinity': '0.06945637613534927', 'bde': '82.18106', 'bde_diff': '-9.349571'}"
+N=NC1=C([O])C2(C#CONO)C#CC12O,96.40223007542747,"{'max_spin': '0.43903893', 'spin_buried_vol': '42.124084', 'ionization_energy': '1.1830559968948364', 'electron_affinity': '0.4129422605037689', 'bde': '80.15609', 'bde_diff': '-16.017586'}"
+NN1N=CCN([O])OC#CC2=NN21,168.5031539627484,"{'max_spin': '0.39081118', 'spin_buried_vol': '38.40952', 'ionization_energy': '1.0867475271224976', 'electron_affinity': '-0.07911444455385208', 'bde': '71.612755', 'bde_diff': '5.1806946'}"
+[O]NC12C#CC1=N2,164.38381105661392,"{'max_spin': '0.34758076', 'spin_buried_vol': '36.35786', 'ionization_energy': '1.1262201070785522', 'electron_affinity': '-0.10602595657110214', 'bde': '71.70345', 'bde_diff': '6.918518'}"
+Nc1oc2c3c#coc1N(N)C(=O)[N]N32,94.87482173102242,"{'max_spin': '0.26745772', 'spin_buried_vol': '37.945576', 'ionization_energy': '1.1271800994873047', 'electron_affinity': '0.3698441684246063', 'bde': '95.11209', 'bde_diff': '-16.884445'}"
+NN([O])C#CCNO,163.73040825128555,"{'max_spin': '0.35754725', 'spin_buried_vol': '31.60777', 'ionization_energy': '1.0008400678634644', 'electron_affinity': '-0.25809070467948914', 'bde': '75.50924', 'bde_diff': '-3.2691574'}"
+CN(O)C#CN(N)[O],144.41159543820788,"{'max_spin': '0.37384155', 'spin_buried_vol': '31.664501', 'ionization_energy': '0.6288273334503174', 'electron_affinity': '-0.3146049380302429', 'bde': '75.15861', 'bde_diff': '-4.951599'}"
+C=C(N)ON[O],147.077475973538,"{'max_spin': '0.47789747', 'spin_buried_vol': '30.10863', 'ionization_energy': '0.9618853330612183', 'electron_affinity': '-0.46860527992248535', 'bde': '73.411736', 'bde_diff': '4.7006836'}"
+[O]N1C#CC2=NC1=C2,116.01436150074005,"{'max_spin': '0.38464922', 'spin_buried_vol': '35.246822', 'ionization_energy': '1.779196858406067', 'electron_affinity': '0.4059174358844757', 'bde': '67.21759', 'bde_diff': '51.18199'}"
+N[N]C#CN(O)C=O,125.07438858066286,"{'max_spin': '0.39881024', 'spin_buried_vol': '22.44099', 'ionization_energy': '0.5570893287658691', 'electron_affinity': '-0.5797328352928162', 'bde': '71.43476', 'bde_diff': '10.162796'}"
+[O]NN(O)C1=NC#C1,105.55434495210646,"{'max_spin': '0.2980455', 'spin_buried_vol': '29.290028', 'ionization_energy': '0.3997245132923126', 'electron_affinity': '-0.6181058287620544', 'bde': '71.32261', 'bde_diff': '3.3879395'}"
+[O]N1N=C2C34OON=C3C21O4,98.81696054339409,"{'max_spin': '0.23762609', 'spin_buried_vol': '35.698265', 'ionization_energy': '2.2831718921661377', 'electron_affinity': '0.4431250989437103', 'bde': '73.76706', 'bde_diff': '30.0'}"
+C#CNN([O])N(N)O,132.67342388629913,"{'max_spin': '0.55857605', 'spin_buried_vol': '35.602226', 'ionization_energy': '0.8227778077125549', 'electron_affinity': '0.0463247075676918', 'bde': '73.82136', 'bde_diff': '-2.2117157'}"
+NN([O])N(N)CO,107.0498907310622,"{'max_spin': '0.48746347', 'spin_buried_vol': '40.75193', 'ionization_energy': '0.286461740732193', 'electron_affinity': '-0.4704027473926544', 'bde': '75.622025', 'bde_diff': '5.1542053'}"
+[O]N(C#CNNO)NNO,145.5691083988973,"{'max_spin': '0.40677905', 'spin_buried_vol': '38.71073', 'ionization_energy': '0.8155156373977661', 'electron_affinity': '-0.0883261039853096', 'bde': '74.23646', 'bde_diff': '-3.70652'}"
+CON([O])C#CO,164.85840433835983,"{'max_spin': '0.43493', 'spin_buried_vol': '36.604904', 'ionization_energy': '1.0549005270004272', 'electron_affinity': '-0.1353675127029419', 'bde': '74.15699', 'bde_diff': '-8.865829'}"
+N=C=CC1=C(N)C[N]1,123.61557072401047,"{'max_spin': '0.34366217', 'spin_buried_vol': '40.79868', 'ionization_energy': '0.09377343207597733', 'electron_affinity': '-1.1001921892166138', 'bde': '73.54411', 'bde_diff': '-9.076157'}"
+NNN1C#CN=C2OC(=C=O)C#CN=C2C(=O)C1[N]O,94.19108308213097,"{'max_spin': '0.55751705', 'spin_buried_vol': '42.669968', 'ionization_energy': '1.5870128870010376', 'electron_affinity': '-0.18861541152000427', 'bde': '84.29121', 'bde_diff': '-12.069626'}"
+C=C=C(C)N([O])O,143.79034949200494,"{'max_spin': '0.37882558', 'spin_buried_vol': '31.852455', 'ionization_energy': '0.5857694745063782', 'electron_affinity': '-0.42882436513900757', 'bde': '69.19926', 'bde_diff': '0.0'}"
+NC1=C(N([O])O)C#C1,91.64086020844323,"{'max_spin': '0.30788103', 'spin_buried_vol': '28.645386', 'ionization_energy': '-0.10102001577615738', 'electron_affinity': '-0.5850310921669006', 'bde': '66.32317', 'bde_diff': '0.0'}"
+[CH]=C(N)C(=CON)COC,93.56623077392578,"{'max_spin': '0.81698036', 'spin_buried_vol': '34.41525', 'ionization_energy': '0.7204461097717285', 'electron_affinity': '-0.6653549075126648', 'bde': '112.60922', 'bde_diff': '-29.43248'}"
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+CN(N)N(N)C(N)=NN[O],107.26927306609494,"{'max_spin': '0.4556081', 'spin_buried_vol': '31.029545', 'ionization_energy': '0.08024043589830399', 'electron_affinity': '-1.0272808074951172', 'bde': '70.26353', 'bde_diff': '5.580391'}"
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+CNc1c(C#CN(O)O)c(N)n([O])c1C(=N)O,116.29511457681656,"{'max_spin': '0.4002168', 'spin_buried_vol': '36.305954', 'ionization_energy': '0.2610158622264862', 'electron_affinity': '-0.2911815941333771', 'bde': '70.054474', 'bde_diff': '2.6112137'}"
+NNN([O])N(C#CO)OO,150.18082655540533,"{'max_spin': '0.48493168', 'spin_buried_vol': '40.69942', 'ionization_energy': '0.9672784805297852', 'electron_affinity': '0.0024839118123054504', 'bde': '73.93057', 'bde_diff': '-9.135704'}"
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+NC#COOOOC(=O)C12OC1C[C](O)N2C(=O)O,64.43723845481873,"{'max_spin': '0.66807187', 'spin_buried_vol': '47.84083', 'ionization_energy': '-0.5731271505355835', 'electron_affinity': '-1.0466598272323608', 'bde': '91.065025', 'bde_diff': '-5.1771317'}"
+CN(N)C#CN([O])O,126.47883755820138,"{'max_spin': '0.397848', 'spin_buried_vol': '30.197544', 'ionization_energy': '0.5342878103256226', 'electron_affinity': '-0.2868715822696686', 'bde': '71.85648', 'bde_diff': '0.0'}"
+NN([O])C#CN(O)NO,155.04117499930518,"{'max_spin': '0.36958984', 'spin_buried_vol': '31.652025', 'ionization_energy': '0.8158992528915405', 'electron_affinity': '-0.22487473487854004', 'bde': '75.15861', 'bde_diff': '-2.7223663'}"
+C=NC12C#CONC(C#CO)(C3=NN[CH]3)C#CC1(N)O2,108.44746369123459,"{'max_spin': '0.13996735', 'spin_buried_vol': '40.44583', 'ionization_energy': '0.29681268334388733', 'electron_affinity': '-0.8483615517616272', 'bde': '84.3826', 'bde_diff': '-13.051689'}"
+C=C1C#CCC=NN([O])C#CO1,117.35220646006721,"{'max_spin': '0.27859086', 'spin_buried_vol': '26.398733', 'ionization_energy': '1.6097899675369263', 'electron_affinity': '0.27109184861183167', 'bde': '74.36674', 'bde_diff': '-1.3054352'}"
+C#CC#CN([O])OC,134.7416415810585,"{'max_spin': '0.43426892', 'spin_buried_vol': '31.455088', 'ionization_energy': '1.3297476768493652', 'electron_affinity': '0.049577437341213226', 'bde': '75.3375', 'bde_diff': '23.7183'}"
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+N=CC#CN(O)N([O])O,126.70085953814643,"{'max_spin': '0.44260466', 'spin_buried_vol': '37.06915', 'ionization_energy': '0.8491833806037903', 'electron_affinity': '0.20688852667808533', 'bde': '73.94887', 'bde_diff': '0.0'}"
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+C=CC12CC3(N)C(=C3O1)ON[N]2,70.2244018316269,"{'max_spin': '0.6088851', 'spin_buried_vol': '42.791298', 'ionization_energy': '0.10304594784975052', 'electron_affinity': '-0.7595944404602051', 'bde': '81.232704', 'bde_diff': '-5.805496'}"
+CC#CC=C=CC1=C2OC#CC2(O)N1[O],166.97083967924118,"{'max_spin': '0.45704904', 'spin_buried_vol': '39.82329', 'ionization_energy': '0.8725404739379883', 'electron_affinity': '-0.2942192256450653', 'bde': '67.74496', 'bde_diff': '9.360352'}"
+C=NN(N)[O],147.15105321577616,"{'max_spin': '0.44711706', 'spin_buried_vol': '32.47241', 'ionization_energy': '0.6144943237304688', 'electron_affinity': '-0.4518854320049286', 'bde': '73.0378', 'bde_diff': '6.6098175'}"
+C=C1CC=C2OC1C=NNO[C]1OC3=C4OC35C1=NC245,111.77907287222999,"{'max_spin': '0.39118412', 'spin_buried_vol': '43.249943', 'ionization_energy': '0.5054911375045776', 'electron_affinity': '-0.3376918137073517', 'bde': '95.70742', 'bde_diff': '-20.45443'}"
+CN=C=CN([O])O,147.01499091727393,"{'max_spin': '0.43901476', 'spin_buried_vol': '32.516804', 'ionization_energy': '0.6877166628837585', 'electron_affinity': '-0.3024733066558838', 'bde': '68.87598', 'bde_diff': '0.0'}"
+N=C=CN([O])ON,153.69535465751375,"{'max_spin': '0.40809974', 'spin_buried_vol': '34.2137', 'ionization_energy': '0.6530668139457703', 'electron_affinity': '-0.36920851469039917', 'bde': '69.5998', 'bde_diff': '-2.373787'}"
+CC#CN([O])NCC,164.24717746462142,"{'max_spin': '0.41695833', 'spin_buried_vol': '38.281315', 'ionization_energy': '0.8022111058235168', 'electron_affinity': '-0.28471750020980835', 'bde': '75.66736', 'bde_diff': '10.781815'}"
+NC(=NC1=C(ONNO)C#C1)N(O)N(N)[O],99.57370418310165,"{'max_spin': '0.35235694', 'spin_buried_vol': '42.19155', 'ionization_energy': '0.02726421132683754', 'electron_affinity': '-0.7453077435493469', 'bde': '76.45168', 'bde_diff': '-6.538246'}"
+C#CN(N(O)N=C)N(O)C(=C=N)N(C)[O],119.2076882634844,"{'max_spin': '0.38594937', 'spin_buried_vol': '34.952175', 'ionization_energy': '0.45183655619621277', 'electron_affinity': '-0.6294880509376526', 'bde': '72.2313', 'bde_diff': '-6.825348'}"
+C[N]C(N)=CN=O,88.08870792388919,"{'max_spin': '0.3807912', 'spin_buried_vol': '21.20017', 'ionization_energy': '1.6400432586669922', 'electron_affinity': '0.3775964677333832', 'bde': '80.419174', 'bde_diff': '-1.3029175'}"
+N=NN1[N]N2C#CC=C(C2)N1NN,106.4053208231926,"{'max_spin': '0.19053784', 'spin_buried_vol': '28.443657', 'ionization_energy': '0.230840265750885', 'electron_affinity': '-0.7690529227256775', 'bde': '70.673935', 'bde_diff': '4.533615'}"
+CN(O)N([O])C#CO,163.15228033704417,"{'max_spin': '0.402595', 'spin_buried_vol': '42.294277', 'ionization_energy': '1.0359629392623901', 'electron_affinity': '0.0034105703234672546', 'bde': '75.72492', 'bde_diff': '-10.259537'}"
+NN(O)N([O])N=C(O)C1C#C1,95.92106734854835,"{'max_spin': '0.34398913', 'spin_buried_vol': '37.231567', 'ionization_energy': '0.18416497111320496', 'electron_affinity': '-0.7074652910232544', 'bde': '73.66636', 'bde_diff': '4.762947'}"
+[O]NC(C#CO)=CCO,91.83818259409495,"{'max_spin': '0.360566', 'spin_buried_vol': '28.074389', 'ionization_energy': '1.2815183401107788', 'electron_affinity': '-0.5884221196174622', 'bde': '69.36814', 'bde_diff': '-2.237648'}"
+CC#CN(C=C=C[O])OCO,114.46512084347863,"{'max_spin': '0.35292515', 'spin_buried_vol': '39.261517', 'ionization_energy': '1.4588528871536255', 'electron_affinity': '0.1958235204219818', 'bde': '82.02603', 'bde_diff': '4.983284'}"
+C=CC#CN(C)[O],130.30136070081164,"{'max_spin': '0.32614747', 'spin_buried_vol': '27.489634', 'ionization_energy': '1.2799222469329834', 'electron_affinity': '-0.38918861746788025', 'bde': '71.22193', 'bde_diff': '23.666283'}"
+C=CN([O])C#CCO,132.6526183677571,"{'max_spin': '0.3270413', 'spin_buried_vol': '31.233906', 'ionization_energy': '1.5599437952041626', 'electron_affinity': '-0.09086228162050247', 'bde': '75.753685', 'bde_diff': '4.312645'}"
+C#C[C]1C=CC1,111.68445782150542,"{'max_spin': '0.4011977', 'spin_buried_vol': '40.81771', 'ionization_energy': '0.5120512247085571', 'electron_affinity': '-1.034987211227417', 'bde': '82.763885', 'bde_diff': '8.539444'}"
+C=NN(C#CC)N[O],151.71049535274506,"{'max_spin': '0.5099891', 'spin_buried_vol': '27.20995', 'ionization_energy': '1.0766557455062866', 'electron_affinity': '-0.09606467932462692', 'bde': '74.125435', 'bde_diff': '4.956032'}"
+C#CN([O])N(N)C(N)C#CC,145.75262558460236,"{'max_spin': '0.5204503', 'spin_buried_vol': '35.314533', 'ionization_energy': '1.1378834247589111', 'electron_affinity': '-0.017929375171661377', 'bde': '78.7186', 'bde_diff': '0.30351257'}"
+[O]NC(=O)C#CC1=C=NC#C1,75.53520476818086,"{'max_spin': '0.63096434', 'spin_buried_vol': '36.921402', 'ionization_energy': '2.249699115753174', 'electron_affinity': '0.42207711935043335', 'bde': '77.956795', 'bde_diff': '7.0794525'}"
+NN1NNCC#CN1[O],165.52131549801146,"{'max_spin': '0.3182949', 'spin_buried_vol': '38.407013', 'ionization_energy': '0.8661454916000366', 'electron_affinity': '-0.1854589581489563', 'bde': '74.419876', 'bde_diff': '1.8607254'}"
+NNC1=C([O])C(O)=C1O,126.73257872462273,"{'max_spin': '0.24014129', 'spin_buried_vol': '40.08503', 'ionization_energy': '0.24051541090011597', 'electron_affinity': '-0.3581816852092743', 'bde': '62.974564', 'bde_diff': '2.2089844'}"
+N=NNC#CO[N]N,94.65718543529512,"{'max_spin': '0.6467934', 'spin_buried_vol': '27.691418', 'ionization_energy': '0.29631516337394714', 'electron_affinity': '-0.9851520657539368', 'bde': '76.85188', 'bde_diff': '-3.3019562'}"
+NN([O])C#CC1OO1,143.2610528383936,"{'max_spin': '0.3343353', 'spin_buried_vol': '31.322203', 'ionization_energy': '1.2825475931167603', 'electron_affinity': '-0.14765000343322754', 'bde': '75.27507', 'bde_diff': '8.1158905'}"
+C#COC#CN(N)[O],152.38450712817055,"{'max_spin': '0.39406866', 'spin_buried_vol': '31.157183', 'ionization_energy': '1.1679795980453491', 'electron_affinity': '-0.08674988895654678', 'bde': '75.574684', 'bde_diff': '7.847481'}"
+C#CON(N)[O],132.04158067703247,"{'max_spin': '0.5047624', 'spin_buried_vol': '32.2797', 'ionization_energy': '0.8464258313179016', 'electron_affinity': '0.035686738789081573', 'bde': '75.63882', 'bde_diff': '12.390335'}"
+NN=C=C(N)[O],124.86600266184125,"{'max_spin': '0.33919102', 'spin_buried_vol': '25.956757', 'ionization_energy': '0.5314421057701111', 'electron_affinity': '-0.14979687333106995', 'bde': '71.32862', 'bde_diff': '13.494171'}"
+C#CC(N(C)[O])N(O)NN,111.58499896526337,"{'max_spin': '0.46190888', 'spin_buried_vol': '34.680443', 'ionization_energy': '1.0718177556991577', 'electron_affinity': '-0.7505757212638855', 'bde': '72.85604', 'bde_diff': '0.21382904'}"
+C#CN1C(C#CN(C)O)=C(O)N=C(N([O])O)N1C(N)=O,120.05703864778792,"{'max_spin': '0.33075836', 'spin_buried_vol': '30.434612', 'ionization_energy': '0.47449758648872375', 'electron_affinity': '-0.20070523023605347', 'bde': '77.6286', 'bde_diff': '-13.310677'}"
+NNN1CNC#CN1[O],156.34585355009352,"{'max_spin': '0.333095', 'spin_buried_vol': '43.651314', 'ionization_energy': '0.7113054394721985', 'electron_affinity': '-0.21262127161026', 'bde': '73.62214', 'bde_diff': '-1.3001404'}"
+NC#CC(=O)ON(NO)N(N)[O],168.23121038505008,"{'max_spin': '0.46845397', 'spin_buried_vol': '44.0595', 'ionization_energy': '0.8964587450027466', 'electron_affinity': '-0.19775572419166565', 'bde': '72.08402', 'bde_diff': '0.1483841'}"
+C=C(NNCN)OOC#CC[O],54.06581008434296,"{'max_spin': '0.8843184', 'spin_buried_vol': '23.28173', 'ionization_energy': '2.0839784145355225', 'electron_affinity': '0.8021735548973083', 'bde': '104.289925', 'bde_diff': '-27.149734'}"
+[O]NN(C#CC1=C=NC1)N(O)O,151.32044960771287,"{'max_spin': '0.4365295', 'spin_buried_vol': '31.244892', 'ionization_energy': '0.7144621014595032', 'electron_affinity': '-0.4589143693447113', 'bde': '74.30071', 'bde_diff': '0.075035095'}"
+[O]N1ON=CC23N=C4C#CC41C2O3,148.1832698583603,"{'max_spin': '0.4376548', 'spin_buried_vol': '45.06601', 'ionization_energy': '1.5293883085250854', 'electron_affinity': '0.059897325932979584', 'bde': '74.094734', 'bde_diff': '29.92125'}"
+NNNc1c(CONO)c#cn1[O],135.9845345190593,"{'max_spin': '0.3325253', 'spin_buried_vol': '39.557537', 'ionization_energy': '0.5025818943977356', 'electron_affinity': '-0.44203630089759827', 'bde': '73.037094', 'bde_diff': '-4.7796555'}"
+[O]NN(O)C12CCC1OO2,149.55842664412089,"{'max_spin': '0.46990976', 'spin_buried_vol': '39.57906', 'ionization_energy': '1.2375680208206177', 'electron_affinity': '-0.22170203924179077', 'bde': '71.81974', 'bde_diff': '-0.14359283'}"
+C#Cn1n(NN)n1N[O],101.31217122077942,"{'max_spin': '0.4332422', 'spin_buried_vol': '47.97428', 'ionization_energy': '9.742775000631809e-05', 'electron_affinity': '-0.6574921011924744', 'bde': '71.83857', 'bde_diff': '5.4167557'}"
+CC#C[N]C,65.59861181463516,"{'max_spin': '0.5586909', 'spin_buried_vol': '28.998951', 'ionization_energy': '1.7158716917037964', 'electron_affinity': '-0.6123061776161194', 'bde': '79.58213', 'bde_diff': '6.3421097'}"
+NN([O])C1=NC=C1,134.6452781174864,"{'max_spin': '0.20170675', 'spin_buried_vol': '35.89785', 'ionization_energy': '0.46577247977256775', 'electron_affinity': '-0.7224361896514893', 'bde': '72.813576', 'bde_diff': '9.006874'}"
+NNNC#CN([O])N(O)O,134.12175983190536,"{'max_spin': '0.39853415', 'spin_buried_vol': '32.43061', 'ionization_energy': '0.585099995136261', 'electron_affinity': '0.03490237146615982', 'bde': '74.61573', 'bde_diff': '-6.1107407'}"
+C#COC(=C(C#N)C(N[O])(OC)C(=O)CO)N(O)OC,143.12964659929276,"{'max_spin': '0.38103446', 'spin_buried_vol': '37.18137', 'ionization_energy': '1.4830154180526733', 'electron_affinity': '0.021344996988773346', 'bde': '71.33625', 'bde_diff': '3.8481903'}"
+CO[C](C)C,56.65340369088309,"{'max_spin': '0.8081514', 'spin_buried_vol': '40.752056', 'ionization_energy': '-0.9684738516807556', 'electron_affinity': '-1.910690426826477', 'bde': '93.16549', 'bde_diff': '1.4085159'}"
+C=C=C1CC#CC(=C=NN[O])O1,158.98416310548782,"{'max_spin': '0.3291615', 'spin_buried_vol': '25.442238', 'ionization_energy': '1.024747371673584', 'electron_affinity': '-0.2180924117565155', 'bde': '71.9104', 'bde_diff': '5.9567947'}"
+C=C=C(N)NN[O],108.22775435447693,"{'max_spin': '0.4681226', 'spin_buried_vol': '31.633884', 'ionization_energy': '0.37766554951667786', 'electron_affinity': '-0.8550642132759094', 'bde': '74.850204', 'bde_diff': '-1.7031631'}"
+CNN([O])C=CC#N,156.45164400339127,"{'max_spin': '0.39327577', 'spin_buried_vol': '33.60958', 'ionization_energy': '0.7941800951957703', 'electron_affinity': '-0.252541184425354', 'bde': '72.64124', 'bde_diff': '10.166969'}"
+NN(O)N([O])C1=NC#C1,140.83229609046663,"{'max_spin': '0.27093014', 'spin_buried_vol': '33.41678', 'ionization_energy': '0.5789788961410522', 'electron_affinity': '-0.24309313297271729', 'bde': '74.89074', 'bde_diff': '-0.6306'}"
+CNN(C#CN)N[O],157.39165593045098,"{'max_spin': '0.466748', 'spin_buried_vol': '34.918247', 'ionization_energy': '0.7240568399429321', 'electron_affinity': '-0.35351070761680603', 'bde': '72.524864', 'bde_diff': '6.440628'}"
+NC(=C=O)N([O])O,154.25081382478987,"{'max_spin': '0.41529083', 'spin_buried_vol': '30.752369', 'ionization_energy': '0.6797878742218018', 'electron_affinity': '-0.39291203022003174', 'bde': '70.57099', 'bde_diff': '0.0'}"
+CNN([O])N(O)C#CNN,121.6777845621109,"{'max_spin': '0.45693892', 'spin_buried_vol': '36.990036', 'ionization_energy': '0.4536571502685547', 'electron_affinity': '-0.2186654806137085', 'bde': '74.206566', 'bde_diff': '-3.163269'}"
+C#CON(N)N(N)N([O])C(C#N)N=N,149.90671718120575,"{'max_spin': '0.54344326', 'spin_buried_vol': '41.2357', 'ionization_energy': '1.215463638305664', 'electron_affinity': '-0.005259908735752106', 'bde': '73.98151', 'bde_diff': '-8.303093'}"
+C#CN([O])CN,102.7696703161512,"{'max_spin': '0.5243343', 'spin_buried_vol': '29.95615', 'ionization_energy': '1.3582156896591187', 'electron_affinity': '-0.4254177212715149', 'bde': '71.50596', 'bde_diff': '17.946182'}"
+C=C(NO)ON([O])NN,143.51697465351648,"{'max_spin': '0.45030802', 'spin_buried_vol': '43.511803', 'ionization_energy': '0.5935253500938416', 'electron_affinity': '0.0048369839787483215', 'bde': '73.877464', 'bde_diff': '-4.2792587'}"
+CC(N)C#CN([O])O,155.04533394745417,"{'max_spin': '0.3874275', 'spin_buried_vol': '30.130049', 'ionization_energy': '1.1366578340530396', 'electron_affinity': '-0.1330302357673645', 'bde': '72.105385', 'bde_diff': '0.0'}"
+NN(OC1=NC#C1)N([O])O,113.99731936199325,"{'max_spin': '0.32559183', 'spin_buried_vol': '39.54956', 'ionization_energy': '0.24079395830631256', 'electron_affinity': '-0.7893279790878296', 'bde': '75.20402', 'bde_diff': '0.0'}"
+C=C=C(N)N([O])C#CNO,153.72398515258516,"{'max_spin': '0.35771888', 'spin_buried_vol': '31.340603', 'ionization_energy': '0.775701642036438', 'electron_affinity': '-0.25014540553092957', 'bde': '73.97854', 'bde_diff': '-2.8994064'}"
+N#CC12C#CC3=C1C1(O)N=CC32C(=O)[C]1N,138.23999478987284,"{'max_spin': '0.42703387', 'spin_buried_vol': '46.591393', 'ionization_energy': '0.502334713935852', 'electron_affinity': '-0.5392058491706848', 'bde': '74.01105', 'bde_diff': '25.44535'}"
+NC(O)=C=C(N)N([O])O,148.85311150550842,"{'max_spin': '0.4521348', 'spin_buried_vol': '30.350727', 'ionization_energy': '0.6503518223762512', 'electron_affinity': '-0.42527782917022705', 'bde': '69.30062', 'bde_diff': '-1.0639954'}"
+NN(O)N([O])C#CNO,137.27098101377487,"{'max_spin': '0.39316192', 'spin_buried_vol': '31.929077', 'ionization_energy': '0.6934018731117249', 'electron_affinity': '0.00113745778799057', 'bde': '75.63224', 'bde_diff': '-4.553108'}"
+C#CC12ONOC13OC2=C1N=C3C1[N]O,76.29936867952348,"{'max_spin': '0.33293566', 'spin_buried_vol': '34.619812', 'ionization_energy': '1.6498370170593262', 'electron_affinity': '-0.6806028485298157', 'bde': '81.112976', 'bde_diff': '-10.425087'}"
+CC#CN([O])N=N,102.6927129030228,"{'max_spin': '0.5079121', 'spin_buried_vol': '29.802319', 'ionization_energy': '1.6310750246047974', 'electron_affinity': '0.3246520161628723', 'bde': '77.12373', 'bde_diff': '-2.3772812'}"
+ON1C#C[N]ONN1,133.39691150188446,"{'max_spin': '0.4258142', 'spin_buried_vol': '30.14755', 'ionization_energy': '1.3249738216400146', 'electron_affinity': '-0.1496022641658783', 'bde': '76.789314', 'bde_diff': '-2.730156'}"
+C#CON1C2=C(C)C(=C2C2=C([O])O2)C(C(=C)N)=NN1N,138.80611354112628,"{'max_spin': '0.278771', 'spin_buried_vol': '42.62158', 'ionization_energy': '0.8460389971733093', 'electron_affinity': '0.20895147323608398', 'bde': '77.044754', 'bde_diff': '-2.1899643'}"
+NC#CN([O])C=CN,95.47318828957421,"{'max_spin': '0.37691233', 'spin_buried_vol': '37.920685', 'ionization_energy': '0.24921029806137085', 'electron_affinity': '-0.6471721529960632', 'bde': '71.99207', 'bde_diff': '9.1894455'}"
+C#CN([O])N(O)C#C,110.34346885340554,"{'max_spin': '0.47082594', 'spin_buried_vol': '33.390278', 'ionization_energy': '1.645727515220642', 'electron_affinity': '0.3120514452457428', 'bde': '76.413124', 'bde_diff': '-7.6293945e-06'}"
+N#CN(ONO)ON([O])NN,133.32862505529607,"{'max_spin': '0.46133512', 'spin_buried_vol': '35.141712', 'ionization_energy': '0.7974346280097961', 'electron_affinity': '0.11829908937215805', 'bde': '75.68151', 'bde_diff': '-1.7851257'}"
+NC1=C(N([O])O)N1,91.11733620507377,"{'max_spin': '0.41856843', 'spin_buried_vol': '35.160606', 'ionization_energy': '-0.027776028960943222', 'electron_affinity': '-0.5990719199180603', 'bde': '70.64143', 'bde_diff': '-8.51886'}"
+[O]C1=C(O)C#C1,159.06348601409366,"{'max_spin': '0.3675744', 'spin_buried_vol': '32.862686', 'ionization_energy': '1.1339244842529297', 'electron_affinity': '-0.045275114476680756', 'bde': '72.47653', 'bde_diff': '0.0'}"
+CN(N=CN)N[O],88.97002184391022,"{'max_spin': '0.4441821', 'spin_buried_vol': '36.179127', 'ionization_energy': '0.1588297188282013', 'electron_affinity': '-0.6991224884986877', 'bde': '71.90874', 'bde_diff': '2.2335815'}"
+[O]N(NO)C1=CC#C1,116.71488847902842,"{'max_spin': '0.2715148', 'spin_buried_vol': '36.686638', 'ionization_energy': '0.41181862354278564', 'electron_affinity': '-0.5295623540878296', 'bde': '71.22523', 'bde_diff': '-0.38468933'}"
+[O]N(C#CO)C1NC1=O,146.42599172677313,"{'max_spin': '0.4127487', 'spin_buried_vol': '30.698822', 'ionization_energy': '1.185454249382019', 'electron_affinity': '0.08863184601068497', 'bde': '76.37028', 'bde_diff': '-11.571014'}"
+C=COC1C#CC2=C(C)N([O])C2=CO1,168.79897599560874,"{'max_spin': '0.2822782', 'spin_buried_vol': '42.77684', 'ionization_energy': '0.7571789622306824', 'electron_affinity': '-0.47539690136909485', 'bde': '69.100525', 'bde_diff': '7.531021'}"
+NC(N)ON([O])C#CO,164.5081450108971,"{'max_spin': '0.42772466', 'spin_buried_vol': '39.253098', 'ionization_energy': '1.0351487398147583', 'electron_affinity': '-0.05016987770795822', 'bde': '74.55351', 'bde_diff': '-9.262352'}"
+C=NON(C#CNO)N([O])O,142.71687376499176,"{'max_spin': '0.4370262', 'spin_buried_vol': '39.568184', 'ionization_energy': '0.7549528479576111', 'electron_affinity': '-0.007889263331890106', 'bde': '75.180916', 'bde_diff': '-4.150444'}"
+CC(C#N)=C(C#CC(N)(C=N)[N]N)C1(C#N)OC1=C=O,125.6688413023949,"{'max_spin': '0.47436216', 'spin_buried_vol': '41.300507', 'ionization_energy': '0.7718386650085449', 'electron_affinity': '-0.7598562240600586', 'bde': '81.17695', 'bde_diff': '-0.9739075'}"
+NCON(N(N)O)N(N=C=C1C#COC#C1)N([O])C=O,80.64299833774568,"{'max_spin': '0.31885546', 'spin_buried_vol': '40.37473', 'ionization_energy': '1.3452919721603394', 'electron_affinity': '0.49521926045417786', 'bde': '81.677055', 'bde_diff': '-5.5163345'}"
+CC1=C=NC2(C#C[N]O1)C1=C=C3OC3=C1C2N(C)N=O,146.1009587900979,"{'max_spin': '0.34986883', 'spin_buried_vol': '38.199608', 'ionization_energy': '1.1997461318969727', 'electron_affinity': '0.1398243010044098', 'bde': '75.237785', 'bde_diff': '1.340477'}"
+CC=C(O[N]N)C1=C(N)C#C1,103.36009552116904,"{'max_spin': '0.4108982', 'spin_buried_vol': '36.96975', 'ionization_energy': '-0.04913816973567009', 'electron_affinity': '-1.0438672304153442', 'bde': '73.09486', 'bde_diff': '2.2232895'}"
+C=C=COOC#CN([O])O,145.04275724717547,"{'max_spin': '0.40493956', 'spin_buried_vol': '29.895262', 'ionization_energy': '1.2196515798568726', 'electron_affinity': '0.055754221975803375', 'bde': '72.02842', 'bde_diff': '0.0'}"
+C=C(NN)ON[O],150.4062306710652,"{'max_spin': '0.4780555', 'spin_buried_vol': '31.131147', 'ionization_energy': '1.1087690591812134', 'electron_affinity': '-0.42157092690467834', 'bde': '73.28637', 'bde_diff': '3.8308258'}"
+C#CN(N[O])N(OC)N(C)O,136.47099202019825,"{'max_spin': '0.50227416', 'spin_buried_vol': '34.135006', 'ionization_energy': '1.2938028573989868', 'electron_affinity': '-0.16433316469192505', 'bde': '75.295906', 'bde_diff': '-1.9147186'}"
+NN(N)N([O])N(O)C#CO,117.78497955628804,"{'max_spin': '0.55905515', 'spin_buried_vol': '38.341084', 'ionization_energy': '0.45236876606941223', 'electron_affinity': '0.08123043924570084', 'bde': '75.33172', 'bde_diff': '-9.866333'}"
+N=CN(OO)C1=C(N([O])OO)N=C1C#CN,125.05280768019813,"{'max_spin': '0.39421052', 'spin_buried_vol': '31.776693', 'ionization_energy': '0.7497301697731018', 'electron_affinity': '0.19545802474021912', 'bde': '66.83649', 'bde_diff': '16.130745'}"
+C=C1NC#CC(C)=C1C#CN(C)[O],150.1055877975055,"{'max_spin': '0.28307685', 'spin_buried_vol': '27.659254', 'ionization_energy': '0.7642914056777954', 'electron_affinity': '-0.5083983540534973', 'bde': '71.54206', 'bde_diff': '2.8378067'}"
+C#Cc1c#coc1[O],133.47801268952233,"{'max_spin': '0.5593818', 'spin_buried_vol': '33.49404', 'ionization_energy': '1.2575029134750366', 'electron_affinity': '0.11493518948554993', 'bde': '63.98539', 'bde_diff': '54.737427'}"
+CC=C(OO)N([O])O,170.11686491966248,"{'max_spin': '0.39185154', 'spin_buried_vol': '39.709442', 'ionization_energy': '1.043950080871582', 'electron_affinity': '-0.3115703761577606', 'bde': '69.040985', 'bde_diff': '0.0'}"
+O=NC12C#CC#CN=C1C(N1OO[CH]C(O)O1)=N2,147.78762930631638,"{'max_spin': '0.30037656', 'spin_buried_vol': '37.806458', 'ionization_energy': '0.8407613635063171', 'electron_affinity': '-0.27705541253089905', 'bde': '97.41118', 'bde_diff': '0.0'}"
+[O]C1=C2OC#CC34ON5C#CC#CC3(O5)OC14O2,123.91504264729365,"{'max_spin': '0.23745027', 'spin_buried_vol': '40.598167', 'ionization_energy': '1.8379367589950562', 'electron_affinity': '0.7360748052597046', 'bde': '77.526505', 'bde_diff': '30.0'}"
+[O]N(C1=NN1)N(O)O,136.14979848052775,"{'max_spin': '0.4146859', 'spin_buried_vol': '28.38457', 'ionization_energy': '1.251221776008606', 'electron_affinity': '0.1161159947514534', 'bde': '75.17672', 'bde_diff': '-1.2569275'}"
+NON=C(O)C(=CO)N([O])O,166.345913537911,"{'max_spin': '0.41531882', 'spin_buried_vol': '41.732826', 'ionization_energy': '0.6902042627334595', 'electron_affinity': '-0.4176940619945526', 'bde': '67.4553', 'bde_diff': '0.0'}"
+[O]N(NO)N1C=N1,140.90976971387863,"{'max_spin': '0.49986354', 'spin_buried_vol': '40.902946', 'ionization_energy': '0.8961355686187744', 'electron_affinity': '0.018791131675243378', 'bde': '74.15853', 'bde_diff': '-4.0352554'}"
+NNN([O])N1CC=NC=N1,135.1690615756171,"{'max_spin': '0.48252827', 'spin_buried_vol': '36.80306', 'ionization_energy': '0.5932625532150269', 'electron_affinity': '-0.2573472559452057', 'bde': '74.165886', 'bde_diff': '-5.475403'}"
+C=[C]C1=C(N)C2(N=C=C(N=c3nc3OOC#N)O2)OO1,84.82710468769073,"{'max_spin': '0.6206936', 'spin_buried_vol': '40.861786', 'ionization_energy': '0.3541489839553833', 'electron_affinity': '-0.2648907005786896', 'bde': '105.38098', 'bde_diff': '-26.117172'}"
+N=NN1N=NN(CO)n2on(on2C#CO[N]O)ON1,111.5726945400238,"{'max_spin': '0.6956997', 'spin_buried_vol': '26.789938', 'ionization_energy': '1.0922296047210693', 'electron_affinity': '-0.5116189122200012', 'bde': '80.276306', 'bde_diff': '-11.098251'}"
+C=CC([N]N)=C1N=C2C#COC2(C(=O)NON)C1=C=N,153.07415063040597,"{'max_spin': '0.31179917', 'spin_buried_vol': '41.182377', 'ionization_energy': '0.6953473687171936', 'electron_affinity': '-0.21114879846572876', 'bde': '73.8656', 'bde_diff': '-7.093506'}"
+NC1=NN2N[N]N3C#CN2C24C(=C=C=C12)NN34,86.78161932740895,"{'max_spin': '0.6049201', 'spin_buried_vol': '38.952244', 'ionization_energy': '-0.011838611215353012', 'electron_affinity': '-0.5838477611541748', 'bde': '76.78425', 'bde_diff': '-10.016037'}"
+N#CN([O])ON=N,96.37506687641147,"{'max_spin': '0.49665493', 'spin_buried_vol': '29.45453', 'ionization_energy': '1.9540901184082031', 'electron_affinity': '0.49942007660865784', 'bde': '78.86579', 'bde_diff': '-5.219963'}"
+CN=NN([O])C#N,80.89420700073244,"{'max_spin': '0.531394', 'spin_buried_vol': '29.909653', 'ionization_energy': '1.8197664022445679', 'electron_affinity': '0.5100466012954712', 'bde': '82.6522', 'bde_diff': '3.5310059'}"
+[O]NN(O)CO,139.58072105475833,"{'max_spin': '0.5275872', 'spin_buried_vol': '34.539326', 'ionization_energy': '0.7924197316169739', 'electron_affinity': '-0.1508406400680542', 'bde': '72.864235', 'bde_diff': '-0.34632874'}"
+CCC(=O)N([O])O,132.8128013972725,"{'max_spin': '0.42023304', 'spin_buried_vol': '30.701561', 'ionization_energy': '1.5938786268234253', 'electron_affinity': '-0.006974376738071442', 'bde': '73.39614', 'bde_diff': '0.0'}"
+NOC=CN([O])O,132.3624073948179,"{'max_spin': '0.40816158', 'spin_buried_vol': '33.479797', 'ionization_energy': '0.5316898822784424', 'electron_affinity': '-0.4162830710411072', 'bde': '69.10099', 'bde_diff': '0.0'}"
+C#CN([O])N=CC,134.02005982398987,"{'max_spin': '0.41154945', 'spin_buried_vol': '30.388252', 'ionization_energy': '1.361438274383545', 'electron_affinity': '-0.1155044361948967', 'bde': '76.877525', 'bde_diff': '10.239418'}"
+C#CN1N=C1N[O],109.23388095412935,"{'max_spin': '0.35382', 'spin_buried_vol': '23.362766', 'ionization_energy': '1.7891557216644287', 'electron_affinity': '0.005735456943511963', 'bde': '76.62944', 'bde_diff': '0.7316742'}"
+CN([O])C#CON,156.54650139808655,"{'max_spin': '0.37774557', 'spin_buried_vol': '33.587692', 'ionization_energy': '1.143667459487915', 'electron_affinity': '-0.3991023898124695', 'bde': '71.07339', 'bde_diff': '18.27008'}"
+C=C(N=N)N([O])O,139.3357928224972,"{'max_spin': '0.40749756', 'spin_buried_vol': '30.849411', 'ionization_energy': '1.2450571060180664', 'electron_affinity': '-0.3738473653793335', 'bde': '68.088135', 'bde_diff': '-0.2184906'}"
+NN([O])C(=O)N(O)O,135.62119913101196,"{'max_spin': '0.50487864', 'spin_buried_vol': '33.07769', 'ionization_energy': '1.247512936592102', 'electron_affinity': '-0.0012750253081321716', 'bde': '77.89917', 'bde_diff': '-1.6288223'}"
+[O]N1C#COC=C1,144.0279232604163,"{'max_spin': '0.26337478', 'spin_buried_vol': '36.958504', 'ionization_energy': '1.4561541080474854', 'electron_affinity': '0.12777718901634216', 'bde': '68.034904', 'bde_diff': '34.230423'}"
+C=C=CN([O])N=C,164.89432966709137,"{'max_spin': '0.3770439', 'spin_buried_vol': '33.746525', 'ionization_energy': '0.9559359550476074', 'electron_affinity': '-0.2866298258304596', 'bde': '71.12406', 'bde_diff': '15.258423'}"
+[O]N(O)C1C#CC1,96.38383546045847,"{'max_spin': '0.2845404', 'spin_buried_vol': '33.583813', 'ionization_energy': '0.27074185013771057', 'electron_affinity': '-0.6315105557441711', 'bde': '71.05442', 'bde_diff': '0.0'}"
+NN=C=C(O)N([O])O,137.32870334386826,"{'max_spin': '0.4540253', 'spin_buried_vol': '30.006536', 'ionization_energy': '0.6796132326126099', 'electron_affinity': '-0.2506054639816284', 'bde': '68.91371', 'bde_diff': '0.0'}"
+CN([O])C#CN(N)O,166.0412580370903,"{'max_spin': '0.36227146', 'spin_buried_vol': '34.15483', 'ionization_energy': '0.8759291172027588', 'electron_affinity': '-0.3490331470966339', 'bde': '70.20701', 'bde_diff': '4.951599'}"
+CC=C=C(N)N([O])O,150.83702780519212,"{'max_spin': '0.46113417', 'spin_buried_vol': '30.502274', 'ionization_energy': '0.7462282180786133', 'electron_affinity': '-0.44501301646232605', 'bde': '69.26536', 'bde_diff': '0.0'}"
+NNC#CN([O])CO,153.58723544222968,"{'max_spin': '0.43938518', 'spin_buried_vol': '29.58776', 'ionization_energy': '0.7855708003044128', 'electron_affinity': '-0.29347071051597595', 'bde': '72.806725', 'bde_diff': '-3.5861588'}"
+C=NC1=C(N([O])O)O1,139.91828030347824,"{'max_spin': '0.3210477', 'spin_buried_vol': '30.970665', 'ionization_energy': '0.7016379833221436', 'electron_affinity': '-0.07086963206529617', 'bde': '71.458496', 'bde_diff': '0.0'}"
+[O]N(O)C#CC=CCO,162.53131622076035,"{'max_spin': '0.3521562', 'spin_buried_vol': '30.139126', 'ionization_energy': '1.0754979848861694', 'electron_affinity': '-0.11484809964895248', 'bde': '72.68645', 'bde_diff': '0.0'}"
+NNN=C(N)N([O])O,116.96935560873575,"{'max_spin': '0.42937198', 'spin_buried_vol': '29.798439', 'ionization_energy': '0.481984406709671', 'electron_affinity': '-0.5042105913162231', 'bde': '66.97347', 'bde_diff': '0.0'}"
+NNNC#CN([O])NO,133.8580904006958,"{'max_spin': '0.40977716', 'spin_buried_vol': '29.346949', 'ionization_energy': '0.7108465433120728', 'electron_affinity': '-0.12083180993795395', 'bde': '74.8241', 'bde_diff': '-6.4411774'}"
+CCN(O)C1=C([O])C#C1,117.7020474416869,"{'max_spin': '0.35824165', 'spin_buried_vol': '34.328957', 'ionization_energy': '0.3953282833099365', 'electron_affinity': '-0.19148513674736023', 'bde': '73.018394', 'bde_diff': '-8.082977'}"
+CN(N)C#CN([O])N(O)O,123.87880795342582,"{'max_spin': '0.38800266', 'spin_buried_vol': '32.396923', 'ionization_energy': '0.4848988354206085', 'electron_affinity': '-0.03115253895521164', 'bde': '74.43367', 'bde_diff': '-0.48480225'}"
+NC#CN([O])NN(N)O,132.03022426366806,"{'max_spin': '0.47118762', 'spin_buried_vol': '32.702347', 'ionization_energy': '0.7122420072555542', 'electron_affinity': '-0.16344913840293884', 'bde': '77.230064', 'bde_diff': '-2.425354'}"
+NNN([O])C#CN(N)N,138.90147972106934,"{'max_spin': '0.37695408', 'spin_buried_vol': '37.51584', 'ionization_energy': '0.5721778869628906', 'electron_affinity': '-0.22209081053733826', 'bde': '75.42537', 'bde_diff': '-0.18585205'}"
+[O]N(O)C(=C=C=O)C1C#C1,115.75489081655229,"{'max_spin': '0.35419846', 'spin_buried_vol': '40.90148', 'ionization_energy': '0.40696221590042114', 'electron_affinity': '-0.49890875816345215', 'bde': '69.8543', 'bde_diff': '0.0'}"
+CC#CN(O)N(N)N([O])C=O,92.84207630157472,"{'max_spin': '0.6166742', 'spin_buried_vol': '35.780724', 'ionization_energy': '1.2883120775222778', 'electron_affinity': '0.2753256559371948', 'bde': '78.92366', 'bde_diff': '-1.6271286'}"
+C=NN([O])N1C#CC2=C=C1OC#C2,124.99413653782436,"{'max_spin': '0.38299656', 'spin_buried_vol': '38.560978', 'ionization_energy': '1.3948067426681519', 'electron_affinity': '0.2645587921142578', 'bde': '73.38671', 'bde_diff': '31.107483'}"
+CC#CN(O)NN[O],155.76604521274567,"{'max_spin': '0.46283358', 'spin_buried_vol': '28.907724', 'ionization_energy': '1.0815508365631104', 'electron_affinity': '-0.3300447463989258', 'bde': '73.77001', 'bde_diff': '-1.1811447'}"
+CN([O])N=CN,112.02686333656311,"{'max_spin': '0.47038543', 'spin_buried_vol': '35.546135', 'ionization_energy': '0.29988306760787964', 'electron_affinity': '-0.8753717541694641', 'bde': '71.64068', 'bde_diff': '11.323166'}"
+CC(C)C#CN([O])O,155.91335462672367,"{'max_spin': '0.40219292', 'spin_buried_vol': '30.102453', 'ionization_energy': '1.121408224105835', 'electron_affinity': '-0.14957287907600403', 'bde': '72.105385', 'bde_diff': '0.0'}"
+[O]NC1=COC#CO1,153.29423367125645,"{'max_spin': '0.32896414', 'spin_buried_vol': '24.65026', 'ionization_energy': '1.0905016660690308', 'electron_affinity': '-0.42197132110595703', 'bde': '70.45895', 'bde_diff': '0.51659393'}"
+[O]N(O)C#CN(O)N(O)O,145.68749436523234,"{'max_spin': '0.40971422', 'spin_buried_vol': '30.235197', 'ionization_energy': '0.9350646138191223', 'electron_affinity': '-0.050356797873973846', 'bde': '71.85649', 'bde_diff': '0.0'}"
+N=CCC1CC23NN([O])C2=C3O1,146.46394097805023,"{'max_spin': '0.35776693', 'spin_buried_vol': '39.352287', 'ionization_energy': '0.6858122944831848', 'electron_affinity': '-0.057821787893772125', 'bde': '72.82998', 'bde_diff': '0.96726227'}"
+CCC#CN([O])NO,154.34144269568577,"{'max_spin': '0.41179195', 'spin_buried_vol': '29.396194', 'ionization_energy': '1.1250081062316895', 'electron_affinity': '-0.09580063074827194', 'bde': '75.108284', 'bde_diff': '-2.6720428'}"
+NN(O)N(O)C#CN[O],144.44150966405869,"{'max_spin': '0.38612047', 'spin_buried_vol': '25.676777', 'ionization_energy': '1.19467294216156', 'electron_affinity': '-0.29194673895835876', 'bde': '71.07913', 'bde_diff': '0.5158005'}"
+C=C=C1ON=C1[N]OC,115.65024707147055,"{'max_spin': '0.47047132', 'spin_buried_vol': '29.250652', 'ionization_energy': '1.668879508972168', 'electron_affinity': '-0.0014395415782928467', 'bde': '78.20185', 'bde_diff': '8.095627'}"
+NC#CCC#CN([O])O,154.82709938287735,"{'max_spin': '0.38571164', 'spin_buried_vol': '29.871325', 'ionization_energy': '1.1370806694030762', 'electron_affinity': '-0.1286715269088745', 'bde': '72.01888', 'bde_diff': '0.0'}"
+[N]=C=C=C(NO)N1C#CNNCN1O,174.56200866401196,"{'max_spin': '0.3225175', 'spin_buried_vol': '43.308655', 'ionization_energy': '1.0594772100448608', 'electron_affinity': '-0.03272893279790878', 'bde': '76.24506', 'bde_diff': '-1.6355057'}"
+[O]N(O)N(O)C#CNNO,124.7095473749297,"{'max_spin': '0.44700703', 'spin_buried_vol': '37.100372', 'ionization_energy': '0.47628891468048096', 'electron_affinity': '-0.018355391919612885', 'bde': '73.94887', 'bde_diff': '-3.1999054'}"
+N=NC#CN([O])n1nc2oon2[nH]o1,157.80956265968936,"{'max_spin': '0.23012675', 'spin_buried_vol': '41.96738', 'ionization_energy': '0.8086637258529663', 'electron_affinity': '-0.09658912569284439', 'bde': '73.60992', 'bde_diff': '-8.280327'}"
+N=C(O)C1=NC1N([O])O,162.0429555773735,"{'max_spin': '0.46651378', 'spin_buried_vol': '35.368645', 'ionization_energy': '1.0187782049179077', 'electron_affinity': '-0.1562443971633911', 'bde': '72.17304', 'bde_diff': '0.0'}"
+C=CN(N)C#CN([O])O,148.98717526027133,"{'max_spin': '0.3646627', 'spin_buried_vol': '30.289137', 'ionization_energy': '0.7779049873352051', 'electron_affinity': '-0.2167859673500061', 'bde': '71.85648', 'bde_diff': '0.0'}"
+C=CC1=C=C(ON[O])C1N,83.11288517713547,"{'max_spin': '0.78648734', 'spin_buried_vol': '40.817616', 'ionization_energy': '0.1929505169391632', 'electron_affinity': '-0.7521660923957825', 'bde': '73.46752', 'bde_diff': '-4.142151'}"
+C=C=C[N]N,105.16665632277727,"{'max_spin': '0.3399461', 'spin_buried_vol': '30.938688', 'ionization_energy': '0.026610884815454483', 'electron_affinity': '-1.0081583261489868', 'bde': '75.32356', 'bde_diff': '4.883728'}"
+CCC#CN([O])N(C)O,162.73576492922646,"{'max_spin': '0.35631078', 'spin_buried_vol': '32.53898', 'ionization_energy': '1.1018849611282349', 'electron_affinity': '-0.08756332844495773', 'bde': '75.69434', 'bde_diff': '-3.4516144'}"
+N#CN(O)N([O])ON,116.72746242795674,"{'max_spin': '0.52099234', 'spin_buried_vol': '36.753403', 'ionization_energy': '1.298829436302185', 'electron_affinity': '0.1841951310634613', 'bde': '79.29682', 'bde_diff': '1.9597931'}"
+NNN([O])C#CN(O)NO,139.03987890694822,"{'max_spin': '0.3861423', 'spin_buried_vol': '29.571465', 'ionization_energy': '0.8133928775787354', 'electron_affinity': '-0.10517873615026474', 'bde': '75.42537', 'bde_diff': '-2.989128'}"
+COCC#CN([O])O,144.24862835236956,"{'max_spin': '0.41229764', 'spin_buried_vol': '30.070745', 'ionization_energy': '1.2252675294876099', 'electron_affinity': '-0.0072592273354530334', 'bde': '72.01888', 'bde_diff': '0.0'}"
+[O]N(O)C#CC1=CC=C1O,115.49849439518792,"{'max_spin': '0.2951921', 'spin_buried_vol': '26.76951', 'ionization_energy': '0.4579467475414276', 'electron_affinity': '-0.5514237284660339', 'bde': '72.78446', 'bde_diff': '-22.111847'}"
+CC1(C)C#CC(O)(CO)[N]1,87.86920338869095,"{'max_spin': '0.3117768', 'spin_buried_vol': '48.365097', 'ionization_energy': '1.5960493087768555', 'electron_affinity': '-0.5691325068473816', 'bde': '94.84355', 'bde_diff': '-0.5259781'}"
+[O]N(NCNO)C1=NC2=C=C21,150.46618711096903,"{'max_spin': '0.38063583', 'spin_buried_vol': '37.6845', 'ionization_energy': '0.7778648734092712', 'electron_affinity': '-0.17618942260742188', 'bde': '76.87034', 'bde_diff': '-6.304039'}"
+NN(O)C#C[N]O,111.72598227432795,"{'max_spin': '0.5273512', 'spin_buried_vol': '25.592495', 'ionization_energy': '0.5000097751617432', 'electron_affinity': '-0.30761197209358215', 'bde': '71.47058', 'bde_diff': '-0.39144897'}"
+C#CC(O)=C(COC)N([O])O,161.64663010835648,"{'max_spin': '0.40600896', 'spin_buried_vol': '42.251534', 'ionization_energy': '0.6749230027198792', 'electron_affinity': '-0.3455687463283539', 'bde': '71.71314', 'bde_diff': '-3.4002'}"
+[O]N1ON(N=O)NC23C#CN1C=CC(=C2)O3,139.09245925290244,"{'max_spin': '0.34112602', 'spin_buried_vol': '42.978687', 'ionization_energy': '1.2772554159164429', 'electron_affinity': '0.029684878885746002', 'bde': '80.94735', 'bde_diff': '2.4802246'}"
+NNN(C#CN([O])O)ON,160.26968789100647,"{'max_spin': '0.40061176', 'spin_buried_vol': '30.300276', 'ionization_energy': '1.0221346616744995', 'electron_affinity': '-0.10366379469633102', 'bde': '71.85648', 'bde_diff': '0.0'}"
+C=NN(N=N[N]N)C(C(=O)CO)=C1OC2=C3C#CC32O1,129.30597908156258,"{'max_spin': '0.35515112', 'spin_buried_vol': '35.386967', 'ionization_energy': '0.49615731835365295', 'electron_affinity': '-0.5015029907226562', 'bde': '74.56969', 'bde_diff': '4.0131226'}"
+N=C(O)C#CN([O])O,123.30521769183022,"{'max_spin': '0.357123', 'spin_buried_vol': '30.174212', 'ionization_energy': '1.5271259546279907', 'electron_affinity': '0.21411988139152527', 'bde': '72.641716', 'bde_diff': '0.0'}"
+C#CC(=N)C#CN([O])O,126.55999938930785,"{'max_spin': '0.29972923', 'spin_buried_vol': '26.145168', 'ionization_energy': '1.537265419960022', 'electron_affinity': '0.17292127013206482', 'bde': '72.641716', 'bde_diff': '0.0'}"
+[O]N(C#CN(O)O)OCO,152.37216241231985,"{'max_spin': '0.38926414', 'spin_buried_vol': '38.32958', 'ionization_energy': '0.9700013399124146', 'electron_affinity': '0.007280625402927399', 'bde': '74.28321', 'bde_diff': '-2.4267273'}"
+NN([O])C#CCO,163.1866539120674,"{'max_spin': '0.3641313', 'spin_buried_vol': '31.393219', 'ionization_energy': '1.0573128461837769', 'electron_affinity': '-0.2220548689365387', 'bde': '75.50924', 'bde_diff': '5.2878647'}"
+C#CN(ONN)N([O])O,141.6807148030826,"{'max_spin': '0.46049842', 'spin_buried_vol': '40.654636', 'ionization_energy': '1.1420066356658936', 'electron_affinity': '0.14609533548355103', 'bde': '74.91784', 'bde_diff': '0.0'}"
+[O]N1CCO1,108.89812743663786,"{'max_spin': '0.63271797', 'spin_buried_vol': '25.56726', 'ionization_energy': '0.9579330682754517', 'electron_affinity': '-0.7190437912940979', 'bde': '71.413025', 'bde_diff': '23.033585'}"
+CN(N)NN([O])C#CO,143.49050935677118,"{'max_spin': '0.42604244', 'spin_buried_vol': '32.916668', 'ionization_energy': '0.7045719623565674', 'electron_affinity': '-0.24293702840805054', 'bde': '75.88319', 'bde_diff': '-10.166504'}"
+C#CN(O)N([O])CN,156.67217631850923,"{'max_spin': '0.49981552', 'spin_buried_vol': '37.005085', 'ionization_energy': '0.8712775111198425', 'electron_affinity': '-0.1955292522907257', 'bde': '74.19108', 'bde_diff': '2.2170258'}"
+C#CN([O])N(O)NOO,120.56007670504707,"{'max_spin': '0.5301171', 'spin_buried_vol': '33.296757', 'ionization_energy': '1.6238571405410767', 'electron_affinity': '0.18815436959266663', 'bde': '74.693054', 'bde_diff': '1.3218918'}"
+[O]NOC#CN(O)O,148.709287373083,"{'max_spin': '0.47499385', 'spin_buried_vol': '26.200882', 'ionization_energy': '0.9750556945800781', 'electron_affinity': '-0.1066865548491478', 'bde': '74.41416', 'bde_diff': '-2.3857422'}"
+NN([O])C#CNNO,142.44237085751124,"{'max_spin': '0.39480746', 'spin_buried_vol': '31.247923', 'ionization_energy': '0.6483743786811829', 'electron_affinity': '-0.29035061597824097', 'bde': '75.17776', 'bde_diff': '-5.048668'}"
+[O]N(O)N1C#CCOO1,116.41068814482007,"{'max_spin': '0.41429922', 'spin_buried_vol': '37.464394', 'ionization_energy': '1.1043251752853394', 'electron_affinity': '0.29883643984794617', 'bde': '74.88609', 'bde_diff': '0.0'}"
+N#CCN([O])O,157.10476761204853,"{'max_spin': '0.4656232', 'spin_buried_vol': '34.132965', 'ionization_energy': '1.1183056831359863', 'electron_affinity': '-0.22686761617660522', 'bde': '73.21368', 'bde_diff': '0.0'}"
+CC#CC(N)C#CN(N)[O],162.81304139750344,"{'max_spin': '0.33358794', 'spin_buried_vol': '31.431118', 'ionization_energy': '1.101427674293518', 'electron_affinity': '-0.31355100870132446', 'bde': '75.62194', 'bde_diff': '-6.010208'}"
+[O]N(O)C=CC1=CO1,147.52759952204568,"{'max_spin': '0.29664868', 'spin_buried_vol': '26.309114', 'ionization_energy': '0.6099042892456055', 'electron_affinity': '-0.41317018866539', 'bde': '69.88586', 'bde_diff': '0.0'}"
+C=CC1(N([O])n2c#cc3c2O3)N=CC1=CC,144.4189411997795,"{'max_spin': '0.48374787', 'spin_buried_vol': '43.606335', 'ionization_energy': '0.7902031540870667', 'electron_affinity': '-0.02911452203989029', 'bde': '74.063995', 'bde_diff': '8.615257'}"
+C=CNC1=NC(=C(OO[O])C(=N)CO)C#CC1=O,91.60749405622482,"{'max_spin': '0.27453843', 'spin_buried_vol': '30.334415', 'ionization_energy': '1.8731626272201538', 'electron_affinity': '0.4690540134906769', 'bde': '83.51234', 'bde_diff': '-5.4633636'}"
+[O]NNC1=NN=N1,143.10581550002098,"{'max_spin': '0.2373174', 'spin_buried_vol': '29.971685', 'ionization_energy': '1.316985011100769', 'electron_affinity': '-0.06783530861139297', 'bde': '72.43585', 'bde_diff': '3.5284271'}"
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+C=CN([O])NO,168.74883198738098,"{'max_spin': '0.40576112', 'spin_buried_vol': '39.03689', 'ionization_energy': '0.7965667247772217', 'electron_affinity': '-0.32696452736854553', 'bde': '69.11329', 'bde_diff': '2.5328293'}"
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+NN(O)N(O)C#CN([O])O,138.70768327585287,"{'max_spin': '0.41071108', 'spin_buried_vol': '30.19264', 'ionization_energy': '0.8206649422645569', 'electron_affinity': '-0.10047396272420883', 'bde': '71.85648', 'bde_diff': '0.0'}"
+C#CN(O)NNN[O],145.01286933251788,"{'max_spin': '0.483941', 'spin_buried_vol': '30.99285', 'ionization_energy': '0.7840371131896973', 'electron_affinity': '-0.49330735206604004', 'bde': '65.84695', 'bde_diff': '1.4292374'}"
+C=NC(C1=NC2OC2N=N1)C(N)(O)N([O])NO,179.60598427057266,"{'max_spin': '0.43441436', 'spin_buried_vol': '51.326702', 'ionization_energy': '0.9429214596748352', 'electron_affinity': '-0.18228799104690552', 'bde': '68.8394', 'bde_diff': '3.5787735'}"
+[O]N(O)C#CN(O)N=O,120.42680519819258,"{'max_spin': '0.39163515', 'spin_buried_vol': '30.118254', 'ionization_energy': '1.2878364324569702', 'electron_affinity': '0.2121785581111908', 'bde': '71.85648', 'bde_diff': '0.0'}"
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+[CH]=C1C#CC1=C1C(=C=C=C(C)N=C=O)C1C(=O)C(=N)N,137.49965815884727,"{'max_spin': '0.3935637', 'spin_buried_vol': '35.15033', 'ionization_energy': '0.8543052673339844', 'electron_affinity': '-0.2346181869506836', 'bde': '110.06037', 'bde_diff': '-32.792175'}"
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+NON(O)C#CN([O])O,158.39003891604287,"{'max_spin': '0.40619546', 'spin_buried_vol': '30.312603', 'ionization_energy': '1.0983860492706299', 'electron_affinity': '-0.025210998952388763', 'bde': '71.85648', 'bde_diff': '0.0'}"
+C=[C]N1OC(=O)C2=NC3OC4=NN3ON(N2C#C4)N1O,111.99770750318255,"{'max_spin': '0.37097436', 'spin_buried_vol': '37.572266', 'ionization_energy': '0.6320892572402954', 'electron_affinity': '0.1489078402519226', 'bde': '111.02524', 'bde_diff': '-30.1762'}"
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+C=CC#CN(O)N([O])O,133.94819004195077,"{'max_spin': '0.45157257', 'spin_buried_vol': '36.971436', 'ionization_energy': '0.7621967196464539', 'electron_affinity': '0.13414976000785828', 'bde': '73.94887', 'bde_diff': '0.0'}"
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+CC#CN(N[O])N(N)N,137.42837788377489,"{'max_spin': '0.4943833', 'spin_buried_vol': '32.333256', 'ionization_energy': '0.6078207492828369', 'electron_affinity': '-0.32929185032844543', 'bde': '73.089874', 'bde_diff': '5.5840836'}"
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+NC(CO)=NN[O],135.2606856226921,"{'max_spin': '0.40675154', 'spin_buried_vol': '30.598263', 'ionization_energy': '0.6284928321838379', 'electron_affinity': '-0.7473399639129639', 'bde': '70.175', 'bde_diff': '5.226288'}"
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+CN([O])C#CC(N)=CN,88.48895630666188,"{'max_spin': '0.28558874', 'spin_buried_vol': '27.622108', 'ionization_energy': '0.17812249064445496', 'electron_affinity': '-0.7065761685371399', 'bde': '71.59899', 'bde_diff': '3.5652084'}"
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+C=NNC(C#CN([O])O)OC,138.13067130531581,"{'max_spin': '0.380276', 'spin_buried_vol': '30.28858', 'ionization_energy': '1.2993450164794922', 'electron_affinity': '-0.04850883036851883', 'bde': '72.105385', 'bde_diff': '0.0'}"
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+[O]N1ONNOC#CC1=C=C=O,113.96260078464238,"{'max_spin': '0.43813106', 'spin_buried_vol': '31.08592', 'ionization_energy': '1.3743818998336792', 'electron_affinity': '0.2008090615272522', 'bde': '78.701355', 'bde_diff': '-4.5470047'}"
+NON1[N]C(=O)C#CC1N,67.84037559373039,"{'max_spin': '0.53870475', 'spin_buried_vol': '40.923817', 'ionization_energy': '1.3004627227783203', 'electron_affinity': '0.5694225430488586', 'bde': '82.76916', 'bde_diff': '-2.6483612'}"
+CC#CN1C(C#C[CH]O)=C2OC2(C#N)ON1C1=NC#C1,152.4115331343242,"{'max_spin': '0.3043126', 'spin_buried_vol': '45.686672', 'ionization_energy': '0.6581266522407532', 'electron_affinity': '-0.28644120693206787', 'bde': '79.23209', 'bde_diff': '0.0'}"
+C=CC#CN([O])N(C)O,157.77298238447736,"{'max_spin': '0.34475073', 'spin_buried_vol': '32.832516', 'ionization_energy': '1.1371535062789917', 'electron_affinity': '-0.01377154141664505', 'bde': '77.21481', 'bde_diff': '-4.972084'}"
+N#CC#CN(N)[O],125.15943351813728,"{'max_spin': '0.36721113', 'spin_buried_vol': '26.877644', 'ionization_energy': '1.590605616569519', 'electron_affinity': '0.13203337788581848', 'bde': '77.503944', 'bde_diff': '6.659622'}"
+[NH]C#CC1=CC#CCC1=C=C(O)C(=CC(O)=NN)NO,155.26191779119628,"{'max_spin': '0.19136475', 'spin_buried_vol': '55.085655', 'ionization_energy': '0.5746468305587769', 'electron_affinity': '-0.3948976993560791', 'bde': '81.667', 'bde_diff': '-5.6470184'}"
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+C=C(C)C#CN(N)[O],160.74589800834656,"{'max_spin': '0.32228434', 'spin_buried_vol': '26.860115', 'ionization_energy': '1.008038878440857', 'electron_affinity': '-0.26334768533706665', 'bde': '76.5667', 'bde_diff': '7.3660965'}"
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+NC=C=C(N)N([O])O,151.3653667994908,"{'max_spin': '0.4539955', 'spin_buried_vol': '30.434273', 'ionization_energy': '0.7140052914619446', 'electron_affinity': '-0.4427785575389862', 'bde': '69.26536', 'bde_diff': '0.0'}"
+C#CN([O])N1NC(=C)O1,137.02240257603785,"{'max_spin': '0.5118255', 'spin_buried_vol': '31.76118', 'ionization_energy': '1.2472714185714722', 'electron_affinity': '0.06638973206281662', 'bde': '77.08872', 'bde_diff': '1.2430038'}"
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+CC(C)(C#CN([O])O)OO,139.61308394159587,"{'max_spin': '0.40646172', 'spin_buried_vol': '30.273705', 'ionization_energy': '1.2731503248214722', 'electron_affinity': '-0.028232447803020477', 'bde': '72.17802', 'bde_diff': '0.0'}"
+CON(N)C#CN([O])O,152.86663866255964,"{'max_spin': '0.3948594', 'spin_buried_vol': '30.274618', 'ionization_energy': '0.9295111298561096', 'electron_affinity': '-0.11561544984579086', 'bde': '71.85648', 'bde_diff': '0.0'}"
+C#CC(=COC(C)=NN)C(C#C[O])=C1N=N1,128.2166357551302,"{'max_spin': '0.37839538', 'spin_buried_vol': '43.678665', 'ionization_energy': '1.1303291320800781', 'electron_affinity': '0.2421972155570984', 'bde': '69.10566', 'bde_diff': '16.517395'}"
+C=C(O)N(O)N([O])O,143.13837069272995,"{'max_spin': '0.4669744', 'spin_buried_vol': '41.48709', 'ionization_energy': '0.8203065991401672', 'electron_affinity': '0.029541410505771637', 'bde': '75.16504', 'bde_diff': '-5.023163'}"
+N=CC1=C([O])C#C1,100.04225242137912,"{'max_spin': '0.49129778', 'spin_buried_vol': '33.972404', 'ionization_energy': '1.7443395853042603', 'electron_affinity': '0.4450896978378296', 'bde': '79.16407', 'bde_diff': '6.390259'}"
+C#CN([O])NN(O)O,122.48434318602087,"{'max_spin': '0.51016957', 'spin_buried_vol': '32.472015', 'ionization_energy': '1.6007579565048218', 'electron_affinity': '0.11118101328611374', 'bde': '78.3988', 'bde_diff': '-2.4703903'}"
+N=NC([O])=C1N=NN1,110.52701342105865,"{'max_spin': '0.30824918', 'spin_buried_vol': '25.939472', 'ionization_energy': '1.8430838584899902', 'electron_affinity': '0.6345260739326477', 'bde': '71.32294', 'bde_diff': '-6.2301254'}"
+[O]NN1C#CC#CN1NO,163.3164122296231,"{'max_spin': '0.24802482', 'spin_buried_vol': '47.05188', 'ionization_energy': '0.8342863321304321', 'electron_affinity': '-0.08326088637113571', 'bde': '73.88772', 'bde_diff': '0.0'}"
+CC1([O])C#CC1=NON(N)O,72.56298875808716,"{'max_spin': '0.35248733', 'spin_buried_vol': '40.187355', 'ionization_energy': '1.3813492059707642', 'electron_affinity': '0.49913790822029114', 'bde': '101.89231', 'bde_diff': '-26.980667'}"
+CN=CN(N)[O],145.5181702545711,"{'max_spin': '0.3751136', 'spin_buried_vol': '33.679543', 'ionization_energy': '0.7830031514167786', 'electron_affinity': '-0.564453125', 'bde': '73.231865', 'bde_diff': '7.7149277'}"
+C#CNC(O)=C(OC#CN([O])O)N(O)C=C,107.94509638207299,"{'max_spin': '0.42043447', 'spin_buried_vol': '29.584337', 'ionization_energy': '0.3636578619480133', 'electron_affinity': '-0.38909682631492615', 'bde': '72.028435', 'bde_diff': '-6.7992477'}"
+C#COC#CN([O])O,126.85416055577141,"{'max_spin': '0.4340493', 'spin_buried_vol': '29.725714', 'ionization_energy': '1.3071296215057373', 'electron_affinity': '0.1504485309123993', 'bde': '72.02842', 'bde_diff': '0.0'}"
+C=C=[C]C1NN2C3=C4C#CN2C(=C=C3OOO4)N=NO1,142.470905482769,"{'max_spin': '0.28667', 'spin_buried_vol': '44.90059', 'ionization_energy': '1.2055643796920776', 'electron_affinity': '-0.26085516810417175', 'bde': '90.04152', 'bde_diff': '-8.723473'}"
+[O]N1N=NC2=C(O)N(O)ON1NC2,153.85580502237593,"{'max_spin': '0.32802916', 'spin_buried_vol': '31.343296', 'ionization_energy': '0.6354001760482788', 'electron_affinity': '-0.3905799388885498', 'bde': '76.82485', 'bde_diff': '-11.322433'}"
+C#CCC#CN(N)[O],163.94107353687286,"{'max_spin': '0.34818357', 'spin_buried_vol': '31.350252', 'ionization_energy': '1.062862753868103', 'electron_affinity': '-0.2975105941295624', 'bde': '75.50923', 'bde_diff': '2.4657593'}"
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+CN(N)NC#CN([O])O,120.32498456750596,"{'max_spin': '0.42015663', 'spin_buried_vol': '29.80696', 'ionization_energy': '0.4909079968929291', 'electron_affinity': '-0.26157504320144653', 'bde': '71.99642', 'bde_diff': '-2.9155884'}"
+CNC1=NO[N]C#C1,138.76513320207596,"{'max_spin': '0.33350047', 'spin_buried_vol': '30.440157', 'ionization_energy': '1.6023659706115723', 'electron_affinity': '0.08083508163690567', 'bde': '71.93324', 'bde_diff': '15.359039'}"
+CCC#CN([O])NN,154.94992025409425,"{'max_spin': '0.39403963', 'spin_buried_vol': '29.680931', 'ionization_energy': '0.822108268737793', 'electron_affinity': '-0.24762079119682312', 'bde': '75.99952', 'bde_diff': '-0.37703705'}"
+N=NC#CN([O])NN=N,114.02878472634725,"{'max_spin': '0.47244927', 'spin_buried_vol': '30.850266', 'ionization_energy': '1.2487119436264038', 'electron_affinity': '0.19344636797904968', 'bde': '78.5609', 'bde_diff': '-13.231308'}"
+[O]N(O)N1C#COC=N1,115.61778782946722,"{'max_spin': '0.3709973', 'spin_buried_vol': '38.30829', 'ionization_energy': '1.1303882598876953', 'electron_affinity': '0.30825766921043396', 'bde': '74.21195', 'bde_diff': '0.0'}"
+NNN1N(N)C(ON=[C]ON)(C(=O)C#CC2CO2)N1O,74.21238125434944,"{'max_spin': '0.67037946', 'spin_buried_vol': '33.988533', 'ionization_energy': '0.32412585616111755', 'electron_affinity': '0.09506700187921524', 'bde': '111.20229', 'bde_diff': '-38.12464'}"
+C#CONN([O])C#CC1OO1,116.50014122894834,"{'max_spin': '0.41688284', 'spin_buried_vol': '31.604912', 'ionization_energy': '1.6475019454956055', 'electron_affinity': '0.22021552920341492', 'bde': '77.891914', 'bde_diff': '5.468239'}"
+NC(=O)C#CN([O])N(O)O,108.28400985683713,"{'max_spin': '0.4383557', 'spin_buried_vol': '32.619698', 'ionization_energy': '1.457230806350708', 'electron_affinity': '0.36313122510910034', 'bde': '75.88944', 'bde_diff': '-1.9405746'}"
+CONN([O])C#CCO,135.60203790664673,"{'max_spin': '0.43886828', 'spin_buried_vol': '32.545452', 'ionization_energy': '1.356292486190796', 'electron_affinity': '0.06620260328054428', 'bde': '75.37589', 'bde_diff': '2.8228378'}"
+C=NC1=CCON([O])C#C1,114.32881264175688,"{'max_spin': '0.37917718', 'spin_buried_vol': '25.94501', 'ionization_energy': '1.5460423231124878', 'electron_affinity': '0.24813514947891235', 'bde': '75.84103', 'bde_diff': '3.639206'}"
+[O]N(O)C#CN(O)OO,149.52600126607075,"{'max_spin': '0.40316027', 'spin_buried_vol': '30.32728', 'ionization_energy': '1.1826704740524292', 'electron_affinity': '0.025456197559833527', 'bde': '71.85648', 'bde_diff': '0.0'}"
+[O]N(C#CN(O)O)N(O)O,113.35968589782715,"{'max_spin': '0.3884802', 'spin_buried_vol': '32.783695', 'ionization_energy': '0.8648284077644348', 'electron_affinity': '0.34049558639526367', 'bde': '74.43367', 'bde_diff': '-2.577179'}"
+[N]=C=C1C#CC1=N,124.52029875346592,"{'max_spin': '0.4633371', 'spin_buried_vol': '33.62934', 'ionization_energy': '1.644184947013855', 'electron_affinity': '0.1854604184627533', 'bde': '67.32181', 'bde_diff': '25.076889'}"
+CCC#CN(O)N([O])O,137.28595570368427,"{'max_spin': '0.44323996', 'spin_buried_vol': '37.08368', 'ionization_energy': '0.8287071585655212', 'electron_affinity': '0.10793343931436539', 'bde': '73.94887', 'bde_diff': '0.0'}"
+CC(O)(N=C=C=C1C#CC2(NN2)OO1)N[O],154.49056526592798,"{'max_spin': '0.3153906', 'spin_buried_vol': '39.77912', 'ionization_energy': '1.2655109167099', 'electron_affinity': '-0.13749679923057556', 'bde': '74.66771', 'bde_diff': '10.06604'}"
+NCON([O])C#CN(O)O,148.74871838305677,"{'max_spin': '0.3864099', 'spin_buried_vol': '38.156338', 'ionization_energy': '0.913300096988678', 'electron_affinity': '-0.01588674634695053', 'bde': '74.16833', 'bde_diff': '-2.3118439'}"
+NOC#CON([O])CO,160.81040966510773,"{'max_spin': '0.45566887', 'spin_buried_vol': '33.593853', 'ionization_energy': '1.0060886144638062', 'electron_affinity': '-0.1306629776954651', 'bde': '75.8147', 'bde_diff': '14.097282'}"
+ON1[N]OC#COCO1,137.3746570944786,"{'max_spin': '0.44242004', 'spin_buried_vol': '34.49566', 'ionization_energy': '0.6332005858421326', 'electron_affinity': '-0.032214902341365814', 'bde': '72.37623', 'bde_diff': '3.8732758'}"
+NC#CN(O)N([O])C=O,102.79028371402197,"{'max_spin': '0.5064999', 'spin_buried_vol': '34.058422', 'ionization_energy': '1.1382153034210205', 'electron_affinity': '0.3328040540218353', 'bde': '76.68345', 'bde_diff': '0.4004898'}"
+[O]NC#CC1(N2C#C2)COC1=C=O,116.51838748795646,"{'max_spin': '0.26268378', 'spin_buried_vol': '37.752754', 'ionization_energy': '0.3395889401435852', 'electron_affinity': '-0.4589349925518036', 'bde': '71.39947', 'bde_diff': '2.744255'}"
+C#CN([O])NN(C)N,153.4526122042111,"{'max_spin': '0.5156885', 'spin_buried_vol': '31.665287', 'ionization_energy': '0.8815231919288635', 'electron_affinity': '-0.21247979998588562', 'bde': '76.53329', 'bde_diff': '-1.733818'}"
+C#CCC#CN([O])NN,160.20990818738937,"{'max_spin': '0.3897952', 'spin_buried_vol': '29.699669', 'ionization_energy': '0.9617754220962524', 'electron_affinity': '-0.18133777379989624', 'bde': '75.99952', 'bde_diff': '-0.37703705'}"
+NC=NN([O])O,98.79583420923778,"{'max_spin': '0.5160675', 'spin_buried_vol': '32.234043', 'ionization_energy': '0.3590029776096344', 'electron_affinity': '-0.4545917809009552', 'bde': '68.95957', 'bde_diff': '0.0'}"
+C=C=CN(N[O])N(NO)C(C)=O,154.32129309858595,"{'max_spin': '0.52537173', 'spin_buried_vol': '34.174873', 'ionization_energy': '1.1167932748794556', 'electron_affinity': '-0.17850887775421143', 'bde': '72.06486', 'bde_diff': '1.319809'}"
+CCOC#CN(N)[O],161.5179762840271,"{'max_spin': '0.39469457', 'spin_buried_vol': '31.252705', 'ionization_energy': '0.8324567079544067', 'electron_affinity': '-0.30172619223594666', 'bde': '75.574684', 'bde_diff': '7.847481'}"
+C#CN([O])NC=C,131.82028612920215,"{'max_spin': '0.47585127', 'spin_buried_vol': '30.066643', 'ionization_energy': '1.3115687370300293', 'electron_affinity': '-0.07404438406229019', 'bde': '74.98635', 'bde_diff': '3.5042267'}"
+NN([O])c1c#cn(-n2[nH]o2)c1CO,101.41301068663597,"{'max_spin': '0.22782095', 'spin_buried_vol': '37.804058', 'ionization_energy': '-0.16601836681365967', 'electron_affinity': '-0.8212602734565735', 'bde': '73.726234', 'bde_diff': '6.5149612'}"
+C=NN(N)N([O])C1=C=C(N)ONN=C1,124.4993358509881,"{'max_spin': '0.35164884', 'spin_buried_vol': '39.1553', 'ionization_energy': '0.41064712405204773', 'electron_affinity': '-0.2119351327419281', 'bde': '72.350105', 'bde_diff': '1.4561691'}"
+N#CC(=O)C1=C(N2NN([O])C2=C=O)OC(=C=C=C=O)O1,150.22882503271103,"{'max_spin': '0.2690287', 'spin_buried_vol': '38.68026', 'ionization_energy': '0.9449682235717773', 'electron_affinity': '0.07533280551433563', 'bde': '75.53001', 'bde_diff': '-2.3755417'}"
+CC#CC1=C(C2=C(N)OC2=C(N)N[O])OOC#COO1,123.34615617990494,"{'max_spin': '0.21358415', 'spin_buried_vol': '34.025364', 'ionization_energy': '0.32345762848854065', 'electron_affinity': '-0.8512229919433594', 'bde': '69.64491', 'bde_diff': '-0.5117569'}"
+C#CN1NC(OOO)C(=O)N=C2OC1=C2N([O])OC,125.8537197794233,"{'max_spin': '0.46303102', 'spin_buried_vol': '42.80045', 'ionization_energy': '0.98047935962677', 'electron_affinity': '0.25875499844551086', 'bde': '66.85638', 'bde_diff': '15.876015'}"
+[O]NN(C#CN(O)O)N=O,106.82863106897899,"{'max_spin': '0.48612043', 'spin_buried_vol': '33.169643', 'ionization_energy': '1.3384736776351929', 'electron_affinity': '0.2787334620952606', 'bde': '74.175255', 'bde_diff': '-2.3187714'}"
+N=NNN([O])C#CN(O)O,124.09402787685396,"{'max_spin': '0.45441082', 'spin_buried_vol': '30.07307', 'ionization_energy': '0.9371969699859619', 'electron_affinity': '0.14264467358589172', 'bde': '77.174324', 'bde_diff': '-5.3178406'}"
+C=CC#CN([O])NN=NN,117.69320063080107,"{'max_spin': '0.4741377', 'spin_buried_vol': '29.157885', 'ionization_energy': '0.5275063514709473', 'electron_affinity': '-0.28456026315689087', 'bde': '77.52131', 'bde_diff': '5.2528152'}"
+C#CCN(O)N([O])O,138.77613097429276,"{'max_spin': '0.4951187', 'spin_buried_vol': '38.532066', 'ionization_energy': '0.7343717217445374', 'electron_affinity': '0.02365405112504959', 'bde': '73.38061', 'bde_diff': '-0.030509949'}"
+[O]N(O)CC#CO,150.34681185654233,"{'max_spin': '0.45455435', 'spin_buried_vol': '34.330345', 'ionization_energy': '0.8205510973930359', 'electron_affinity': '-0.4883876144886017', 'bde': '72.726845', 'bde_diff': '-2.8425446'}"
+C1#C[N]NC#C1,151.4399186032159,"{'max_spin': '0.36329025', 'spin_buried_vol': '30.648035', 'ionization_energy': '1.1864069700241089', 'electron_affinity': '-0.08707212656736374', 'bde': '73.46739', 'bde_diff': '0.0'}"
+CCC(O)=C(O)C#CN([O])O,139.12381844222546,"{'max_spin': '0.25730556', 'spin_buried_vol': '26.35324', 'ionization_energy': '0.8226699233055115', 'electron_affinity': '-0.066598080098629', 'bde': '72.641716', 'bde_diff': '-9.022926'}"
+CCCC#CN([O])O,156.8574812582561,"{'max_spin': '0.39709753', 'spin_buried_vol': '30.150967', 'ionization_energy': '1.115427017211914', 'electron_affinity': '-0.12709397077560425', 'bde': '72.01888', 'bde_diff': '0.0'}"
+NN=C(N[O])NO,134.69857870680943,"{'max_spin': '0.36981317', 'spin_buried_vol': '32.97496', 'ionization_energy': '1.0012959241867065', 'electron_affinity': '-0.6267041563987732', 'bde': '66.961426', 'bde_diff': '0.0'}"
+C#CN(OCC)N(N)[O],149.00723936940943,"{'max_spin': '0.4687055', 'spin_buried_vol': '40.83328', 'ionization_energy': '0.8652125597000122', 'electron_affinity': '-0.07980697602033615', 'bde': '73.55294', 'bde_diff': '8.653343'}"
+CCON[O],132.78271417958396,"{'max_spin': '0.4896062', 'spin_buried_vol': '27.378582', 'ionization_energy': '0.8015750646591187', 'electron_affinity': '-0.5710785388946533', 'bde': '72.82058', 'bde_diff': '1.9670181'}"
+CNNN([O])C#CN(O)O,137.95498394966125,"{'max_spin': '0.37390172', 'spin_buried_vol': '31.65007', 'ionization_energy': '0.7239600419998169', 'electron_affinity': '-0.1313965618610382', 'bde': '72.983505', 'bde_diff': '-1.1270218'}"
+C#CN1[N]NOC2=NC1=C=C1C=C2O1,171.96440770796366,"{'max_spin': '0.3101995', 'spin_buried_vol': '37.80668', 'ionization_energy': '0.8317163586616516', 'electron_affinity': '-0.28184887766838074', 'bde': '76.18532', 'bde_diff': '-2.9580994'}"
+C=COC#CN([O])O,151.43319785807813,"{'max_spin': '0.43010634', 'spin_buried_vol': '29.73302', 'ionization_energy': '1.0937083959579468', 'electron_affinity': '0.030082054436206818', 'bde': '72.02842', 'bde_diff': '0.0'}"
+[O]NC1=C=CONC1=C=C=O,157.68007738249642,"{'max_spin': '0.38075018', 'spin_buried_vol': '44.423542', 'ionization_energy': '1.2485889196395874', 'electron_affinity': '-0.28508755564689636', 'bde': '68.22923', 'bde_diff': '3.7901154'}"
+[O]N(C#CCC=O)NO,140.63573287214552,"{'max_spin': '0.41615885', 'spin_buried_vol': '29.667809', 'ionization_energy': '1.2534252405166626', 'electron_affinity': '-0.019458822906017303', 'bde': '75.108284', 'bde_diff': '-2.6720428'}"
+C=CC(O)=C=[N],108.82338579211915,"{'max_spin': '0.3363327', 'spin_buried_vol': '28.350306', 'ionization_energy': '0.9249708652496338', 'electron_affinity': '-0.8218568563461304', 'bde': '60.615192', 'bde_diff': '22.66846'}"
+[O]N(O)N(O)C#CN(O)O,133.9974636286497,"{'max_spin': '0.43806833', 'spin_buried_vol': '37.25585', 'ionization_energy': '0.5840631127357483', 'electron_affinity': '0.11004284769296646', 'bde': '73.94887', 'bde_diff': '-2.0923767'}"
+[O]NOC#CNNO,151.32120404924666,"{'max_spin': '0.4674935', 'spin_buried_vol': '26.089468', 'ionization_energy': '0.8220374584197998', 'electron_affinity': '-0.28162238001823425', 'bde': '74.41416', 'bde_diff': '-2.1203537'}"
+[O]N1C(=O)N=COC1=C1C#CN=C1N(O)O,96.29124037708554,"{'max_spin': '0.2925872', 'spin_buried_vol': '34.961517', 'ionization_energy': '1.3850539922714233', 'electron_affinity': '0.2880512773990631', 'bde': '84.17228', 'bde_diff': '-14.865463'}"
+N#C[N]C1=C2OC1(OC1(C#N)OO1)C2=C=C=N,90.22352981567384,"{'max_spin': '0.50133705', 'spin_buried_vol': '45.542152', 'ionization_energy': '1.590449571609497', 'electron_affinity': '0.7724022269248962', 'bde': '78.06714', 'bde_diff': '-1.0248489'}"
+C=C=C(CC#CO)N=[N],67.3865841627121,"{'max_spin': '0.68430907', 'spin_buried_vol': '26.602037', 'ionization_energy': '0.1026260033249855', 'electron_affinity': '-1.7674607038497925', 'bde': '67.8065', 'bde_diff': '2.1451035'}"
+C=C=C=C(C)N([O])O,160.2142237339701,"{'max_spin': '0.4237695', 'spin_buried_vol': '31.634684', 'ionization_energy': '0.7688612341880798', 'electron_affinity': '-0.3854985237121582', 'bde': '70.332756', 'bde_diff': '0.0'}"
+N=NNC#CN(O)N([O])O,132.61232686042786,"{'max_spin': '0.44196844', 'spin_buried_vol': '36.92939', 'ionization_energy': '0.5492926836013794', 'electron_affinity': '-0.060706667602062225', 'bde': '73.94887', 'bde_diff': '-0.39894104'}"
+[O]N(O)C#CN(O)NN(O)O,152.5857114557709,"{'max_spin': '0.41765785', 'spin_buried_vol': '30.132587', 'ionization_energy': '1.0473650693893433', 'electron_affinity': '-0.00710441917181015', 'bde': '71.85649', 'bde_diff': '0.0'}"
+[O]N(O)N(O)C#COO,127.09134026936123,"{'max_spin': '0.44973662', 'spin_buried_vol': '37.218338', 'ionization_energy': '0.8644399046897888', 'electron_affinity': '0.2013082206249237', 'bde': '73.94887', 'bde_diff': '0.0'}"
+N=CCC#CN(N)[O],163.23438465595245,"{'max_spin': '0.3655743', 'spin_buried_vol': '31.5131', 'ionization_energy': '0.9904683828353882', 'electron_affinity': '-0.3125176429748535', 'bde': '75.50923', 'bde_diff': '3.8866348'}"
+[O]N(C#CO)OO,138.45370352481092,"{'max_spin': '0.3932563', 'spin_buried_vol': '31.667473', 'ionization_energy': '1.2646287679672241', 'electron_affinity': '0.12184680253267288', 'bde': '73.3059', 'bde_diff': '-8.01474'}"
+CC(=C=C=N)C#CN(O)N[O],143.0861544800656,"{'max_spin': '0.38953513', 'spin_buried_vol': '27.043512', 'ionization_energy': '0.9311698079109192', 'electron_affinity': '-0.05034457892179489', 'bde': '72.43624', 'bde_diff': '4.7667465'}"
+C1=NC2=C[N]C=1C#CC2,106.78045861210143,"{'max_spin': '0.80384153', 'spin_buried_vol': '38.85411', 'ionization_energy': '1.4452162981033325', 'electron_affinity': '0.24089470505714417', 'bde': '70.0206', 'bde_diff': '5.7685013'}"
+[O]N(O)C#CN1NNO1,131.51039613996232,"{'max_spin': '0.3950857', 'spin_buried_vol': '29.914988', 'ionization_energy': '0.5825971364974976', 'electron_affinity': '-0.1903212070465088', 'bde': '71.90993', 'bde_diff': '0.0'}"
+NN(O)C(=C=O)OCC([O])=C(O)O,156.98531647239412,"{'max_spin': '0.42064294', 'spin_buried_vol': '38.14961', 'ionization_energy': '0.6387666463851929', 'electron_affinity': '-0.4312385320663452', 'bde': '66.15014', 'bde_diff': '-4.21373'}"
+[NH]C=NN1C#CC2(O)C3=NN2C32OC1(C(N)=C=N)C2=O,152.5555516907147,"{'max_spin': '0.18741697', 'spin_buried_vol': '47.141506', 'ionization_energy': '0.8771582245826721', 'electron_affinity': '-0.1441674530506134', 'bde': '92.936356', 'bde_diff': '-30.076134'}"
+C#CCC#CN([O])NO,139.49790612288882,"{'max_spin': '0.40981776', 'spin_buried_vol': '29.441608', 'ionization_energy': '1.2648929357528687', 'electron_affinity': '-0.03907794505357742', 'bde': '75.108284', 'bde_diff': '-2.6720428'}"
+C#CN(O)N(O)NN[O],150.5559241771698,"{'max_spin': '0.49045134', 'spin_buried_vol': '29.85507', 'ionization_energy': '0.9779773950576782', 'electron_affinity': '-0.42791473865509033', 'bde': '70.75072', 'bde_diff': '1.1394653'}"
+C#CN([O])N(O)OC1=CN=NN(N)O1,133.12588131427765,"{'max_spin': '0.4919333', 'spin_buried_vol': '32.722546', 'ionization_energy': '0.681934654712677', 'electron_affinity': '-0.06611313670873642', 'bde': '76.25596', 'bde_diff': '2.1954117'}"
+CC1(N)C=NC2=NN3N4NC35C([C]1C1=C=C=C14)C5N2O,79.8359501361847,"{'max_spin': '0.52944124', 'spin_buried_vol': '37.48249', 'ionization_energy': '-0.38676562905311584', 'electron_affinity': '-0.9177979230880737', 'bde': '78.313194', 'bde_diff': '-6.0159454'}"
+CC(C#CN([O])O)(NN)ON(N)O,141.64311837298527,"{'max_spin': '0.38516936', 'spin_buried_vol': '30.419744', 'ionization_energy': '1.2655028104782104', 'electron_affinity': '-0.05236426740884781', 'bde': '72.17802', 'bde_diff': '0.0'}"
+NN(O)C#CN(CC#CO)N[O],158.2844083053725,"{'max_spin': '0.40132752', 'spin_buried_vol': '37.666363', 'ionization_energy': '0.6463879346847534', 'electron_affinity': '-0.43251851201057434', 'bde': '73.470314', 'bde_diff': '-3.5860138'}"
+CNN([O])C#CN(O)O,143.98906308412552,"{'max_spin': '0.38990006', 'spin_buried_vol': '38.484066', 'ionization_energy': '0.7675093412399292', 'electron_affinity': '-0.08449212461709976', 'bde': '74.81279', 'bde_diff': '-2.9563065'}"
+N=C(N)N([O])C#CN,155.29154658317566,"{'max_spin': '0.46915972', 'spin_buried_vol': '30.173111', 'ionization_energy': '1.027664303779602', 'electron_affinity': '-0.1912166178226471', 'bde': '77.04629', 'bde_diff': '7.12957'}"
+[CH2]C=C=C=C=CCOO,113.71216636896135,"{'max_spin': '0.38341787', 'spin_buried_vol': '25.180895', 'ionization_energy': '0.8614705801010132', 'electron_affinity': '-0.7223032116889954', 'bde': '81.26684', 'bde_diff': '-13.643272'}"
+CON([O])C(=C=C=C=NOO)C#N,156.01693529742104,"{'max_spin': '0.41450733', 'spin_buried_vol': '35.157085', 'ionization_energy': '1.161871314048767', 'electron_affinity': '-0.06357813626527786', 'bde': '69.7307', 'bde_diff': '16.275673'}"
+CC1=C(N([O])O)C#C1,91.94748949153083,"{'max_spin': '0.31662393', 'spin_buried_vol': '28.54935', 'ionization_energy': '0.2699192464351654', 'electron_affinity': '-0.6528878808021545', 'bde': '69.31446', 'bde_diff': '0.0'}"
+[N]=CN(N)C1=C2CON=C(O)ON(O)C#CC13OON23,120.2648879630225,"{'max_spin': '0.41364354', 'spin_buried_vol': '26.498426', 'ionization_energy': '0.6348539590835571', 'electron_affinity': '-0.4095911681652069', 'bde': '98.316605', 'bde_diff': '-22.453133'}"
+N=NC#CN([O])N(O)O,111.72995857681545,"{'max_spin': '0.3853648', 'spin_buried_vol': '33.635204', 'ionization_energy': '1.2693339586257935', 'electron_affinity': '0.2706393599510193', 'bde': '75.29764', 'bde_diff': '-9.968048'}"
+C#CN(C=N)N(N)[O],142.99797489813395,"{'max_spin': '0.45914865', 'spin_buried_vol': '40.271927', 'ionization_energy': '0.6903364658355713', 'electron_affinity': '-0.19937601685523987', 'bde': '74.024284', 'bde_diff': '9.271065'}"
+NC1C#CN(N([O])O)N=C1,129.11210275547845,"{'max_spin': '0.3677733', 'spin_buried_vol': '37.70098', 'ionization_energy': '1.0692634582519531', 'electron_affinity': '0.22520199418067932', 'bde': '74.21195', 'bde_diff': '-6.7789'}"
+CCN([O])C#CN(O)O,161.56857162714005,"{'max_spin': '0.3993716', 'spin_buried_vol': '31.537151', 'ionization_energy': '0.9647254347801208', 'electron_affinity': '-0.3291526436805725', 'bde': '69.93995', 'bde_diff': '1.9165344'}"
+[O]N1C#CC=CN1O,150.45391795677799,"{'max_spin': '0.28332677', 'spin_buried_vol': '28.697441', 'ionization_energy': '0.9872079491615295', 'electron_affinity': '0.0019283369183540344', 'bde': '75.26726', 'bde_diff': '-4.656517'}"
+C[C]1OC23NNON4C#CC12N1N3c2nnn1c2O4,64.78436406169618,"{'max_spin': '0.835932', 'spin_buried_vol': '47.651844', 'ionization_energy': '0.23730364441871643', 'electron_affinity': '-0.7293681502342224', 'bde': '93.5767', 'bde_diff': '-15.184166'}"
+CN=C1C#CN(N=C=CN)N(O)C(O)(N([O])NC)C#C1,136.95403713839397,"{'max_spin': '0.33747965', 'spin_buried_vol': '50.86515', 'ionization_energy': '0.47244977951049805', 'electron_affinity': '-0.19506993889808655', 'bde': '78.42275', 'bde_diff': '1.4211578'}"
+C#CN([O])N(O)OO,109.33165061473848,"{'max_spin': '0.50105196', 'spin_buried_vol': '35.418728', 'ionization_energy': '1.640541672706604', 'electron_affinity': '0.324635773897171', 'bde': '76.94253', 'bde_diff': '-0.36524963'}"
+CC#CN([O])NC#CO,152.06723937605108,"{'max_spin': '0.39968863', 'spin_buried_vol': '29.45417', 'ionization_energy': '1.060787320137024', 'electron_affinity': '0.01321064680814743', 'bde': '76.17431', 'bde_diff': '-11.1788025'}"
+CCN([O])OC1=C=C=C1OC,94.75266635417938,"{'max_spin': '0.28899437', 'spin_buried_vol': '34.202385', 'ionization_energy': '-0.15378107130527496', 'electron_affinity': '-0.8323157429695129', 'bde': '72.82444', 'bde_diff': '22.375046'}"
+[O]N1C#CCC=CC1=O,87.09237134456635,"{'max_spin': '0.3254655', 'spin_buried_vol': '28.365646', 'ionization_energy': '1.9154869318008423', 'electron_affinity': '0.558409571647644', 'bde': '83.4428', 'bde_diff': '-8.1336975'}"
+[O]N(O)OC#CNO,128.4658499211073,"{'max_spin': '0.4802037', 'spin_buried_vol': '30.78092', 'ionization_energy': '0.6895430684089661', 'electron_affinity': '0.11417893320322037', 'bde': '76.28', 'bde_diff': '-4.073944'}"
+NC#CN(NN(O)O)N([O])O,138.73004589762007,"{'max_spin': '0.40744936', 'spin_buried_vol': '35.9099', 'ionization_energy': '0.5997977256774902', 'electron_affinity': '-0.05002941936254501', 'bde': '75.01109', 'bde_diff': '0.0'}"
+NNOOC#CN([O])O,145.05134004354477,"{'max_spin': '0.42314985', 'spin_buried_vol': '29.799526', 'ionization_energy': '1.2101798057556152', 'electron_affinity': '0.04924326390028', 'bde': '72.02842', 'bde_diff': '0.0'}"
+[O]N1C=COCO1,169.54287201166153,"{'max_spin': '0.38023326', 'spin_buried_vol': '38.554535', 'ionization_energy': '1.0601840019226074', 'electron_affinity': '-0.37554916739463806', 'bde': '70.2763', 'bde_diff': '26.531494'}"
+CN=C(C)N=CN([O])O,162.4378273487091,"{'max_spin': '0.40325677', 'spin_buried_vol': '32.600666', 'ionization_energy': '0.9132124185562134', 'electron_affinity': '-0.22800034284591675', 'bde': '71.44329', 'bde_diff': '0.0'}"
+NC(=NCO)N([O])O,151.48041932923454,"{'max_spin': '0.44970223', 'spin_buried_vol': '29.607956', 'ionization_energy': '0.9316054582595825', 'electron_affinity': '-0.4359959661960602', 'bde': '67.78678', 'bde_diff': '0.0'}"
+C#CC(N)OC#CN[O],107.08623413528713,"{'max_spin': '0.39692885', 'spin_buried_vol': '25.388927', 'ionization_energy': '1.539035439491272', 'electron_affinity': '-0.26322290301322937', 'bde': '72.206055', 'bde_diff': '0.5518646'}"
+C#CN(O)C(C#N)=C1N=NC#CNON=NN1[O],120.66958165168762,"{'max_spin': '0.21049821', 'spin_buried_vol': '31.194492', 'ionization_energy': '1.6787225008010864', 'electron_affinity': '0.5184224247932434', 'bde': '72.23986', 'bde_diff': '0.57094574'}"
+[O]N(O)C1=CC1,157.18851344074523,"{'max_spin': '0.39540023', 'spin_buried_vol': '34.198524', 'ionization_energy': '0.7263819575309753', 'electron_affinity': '-0.4509066641330719', 'bde': '70.36358', 'bde_diff': '0.0'}"
+C=C(N)C(O)=C=C(N=C=N)N([O])ONO,163.24935007946831,"{'max_spin': '0.4433786', 'spin_buried_vol': '37.170635', 'ionization_energy': '1.0996886491775513', 'electron_affinity': '-0.1362450122833252', 'bde': '69.33151', 'bde_diff': '4.641777'}"
+CC(C)N([O])O,140.29286062717438,"{'max_spin': '0.50702304', 'spin_buried_vol': '40.644012', 'ionization_energy': '0.6290775537490845', 'electron_affinity': '-0.70991450548172', 'bde': '71.12225', 'bde_diff': '0.0'}"
+[O]NC(=C=O)OC#CC(NOO)(C1=C=C1O)N(O)O,96.27054811375481,"{'max_spin': '0.4842218', 'spin_buried_vol': '38.77547', 'ionization_energy': '0.06750870496034622', 'electron_affinity': '-0.5540757775306702', 'bde': '73.782005', 'bde_diff': '-4.1416016'}"
+NOC1=C=N[N]NNN=C1N,82.81633245944978,"{'max_spin': '0.66898334', 'spin_buried_vol': '42.287262', 'ionization_energy': '0.28467607498168945', 'electron_affinity': '-0.5385835766792297', 'bde': '79.17008', 'bde_diff': '-8.864372'}"
+C=C1C#CC1=NN([O])NNNO,160.0614316718919,"{'max_spin': '0.34135547', 'spin_buried_vol': '36.677338', 'ionization_energy': '0.6442174315452576', 'electron_affinity': '-0.38735148310661316', 'bde': '72.50886', 'bde_diff': '-6.661911'}"
+C=CNN([O])C#COO,144.93556840930665,"{'max_spin': '0.43410483', 'spin_buried_vol': '30.141905', 'ionization_energy': '1.2093435525894165', 'electron_affinity': '0.05775491148233414', 'bde': '75.11384', 'bde_diff': '3.2983704'}"
+C[C](C#CO)OC#CC(C)=NN(N)O,61.78727984428406,"{'max_spin': '0.59056437', 'spin_buried_vol': '41.3155', 'ionization_energy': '0.01637086644768715', 'electron_affinity': '-0.749579131603241', 'bde': '84.03991', 'bde_diff': '-13.776268'}"
+C=C(C)C(=O)N([O])C(=C(O)CC)N(O)O,135.62608252465728,"{'max_spin': '0.44557506', 'spin_buried_vol': '43.877666', 'ionization_energy': '0.8048589825630188', 'electron_affinity': '-0.09963195770978928', 'bde': '80.19726', 'bde_diff': '-11.188538'}"
+C=C(OC)N([O])O,163.10754131419316,"{'max_spin': '0.4027036', 'spin_buried_vol': '37.518333', 'ionization_energy': '1.1232390403747559', 'electron_affinity': '-0.37153515219688416', 'bde': '68.08198', 'bde_diff': '0.0'}"
+CNNC#COC1N=C1[C](O)CNO,110.25911797795979,"{'max_spin': '0.44485918', 'spin_buried_vol': '44.00744', 'ionization_energy': '0.25822773575782776', 'electron_affinity': '-0.793169379234314', 'bde': '77.86992', 'bde_diff': '-6.4163513'}"
+C#CN(O)N([O])N(O)O,95.92802052838461,"{'max_spin': '0.55417806', 'spin_buried_vol': '38.58138', 'ionization_energy': '1.222814917564392', 'electron_affinity': '0.4499567747116089', 'bde': '73.34595', 'bde_diff': '2.4637833'}"
+[O]N(C#CC1N=N1)N(O)O,139.34097559111459,"{'max_spin': '0.41102594', 'spin_buried_vol': '32.91499', 'ionization_energy': '1.1877708435058594', 'electron_affinity': '0.13243934512138367', 'bde': '74.79095', 'bde_diff': '-0.8420868'}"
+NN([O])N=C1C#CC1,104.72201251132148,"{'max_spin': '0.31690398', 'spin_buried_vol': '34.061066', 'ionization_energy': '0.2839844226837158', 'electron_affinity': '-0.706739604473114', 'bde': '72.670586', 'bde_diff': '6.294731'}"
+CNN([O])C#COO,159.59053162378925,"{'max_spin': '0.41556564', 'spin_buried_vol': '37.858604', 'ionization_energy': '0.976365864276886', 'electron_affinity': '-0.07039608806371689', 'bde': '75.21729', 'bde_diff': '10.166267'}"
+C=C(O)C#CN[O],109.11598116159439,"{'max_spin': '0.32427523', 'spin_buried_vol': '25.329742', 'ionization_energy': '1.7472800016403198', 'electron_affinity': '-0.08416985720396042', 'bde': '71.978455', 'bde_diff': '-0.5871506'}"
+NC#CCN[O],92.56525754077093,"{'max_spin': '0.47659144', 'spin_buried_vol': '29.061195', 'ionization_energy': '1.2015527486801147', 'electron_affinity': '-0.8636208176612854', 'bde': '72.24008', 'bde_diff': '8.307396'}"
+N[N]C#CN(N)NO,96.0297272843974,"{'max_spin': '0.3540061', 'spin_buried_vol': '22.311445', 'ionization_energy': '0.1805073767900467', 'electron_affinity': '-0.856066107749939', 'bde': '69.49086', 'bde_diff': '4.0925293'}"
+NN(C#CN([O])NNO)CO,148.74034861155917,"{'max_spin': '0.3876217', 'spin_buried_vol': '39.128883', 'ionization_energy': '0.7856183648109436', 'electron_affinity': '-0.1349787712097168', 'bde': '73.91566', 'bde_diff': '-1.3267899'}"
+C=[C]C(=C=O)C(=C=C)C1=C(ON(O)C(=N)N=C)C#C1,89.8496395094054,"{'max_spin': '0.32196814', 'spin_buried_vol': '40.703026', 'ionization_energy': '0.049051109701395035', 'electron_affinity': '-0.4743798077106476', 'bde': '104.42449', 'bde_diff': '-32.21501'}"
+C#CN([O])NN=C=C,109.47933996575222,"{'max_spin': '0.5373294', 'spin_buried_vol': '29.695484', 'ionization_energy': '1.3183956146240234', 'electron_affinity': '0.17151585221290588', 'bde': '79.04041', 'bde_diff': '3.4487839'}"
+C=C=COOC(=[N])OOC#CC12C#CC1=C1C3=NC1=C32,105.42619449751717,"{'max_spin': '0.25481704', 'spin_buried_vol': '40.57434', 'ionization_energy': '1.1079370975494385', 'electron_affinity': '0.26786431670188904', 'bde': '103.7257', 'bde_diff': '-18.046082'}"
+[N]=C=C=C(N)C1C#C1,119.65527069568634,"{'max_spin': '0.41566175', 'spin_buried_vol': '40.43836', 'ionization_energy': '0.3804173171520233', 'electron_affinity': '-0.754721462726593', 'bde': '76.57965', 'bde_diff': '3.1631775'}"
+NNC1=C=C=c2oc3c1c2ON([O])N=C=C=3,157.28249190534865,"{'max_spin': '0.2947455', 'spin_buried_vol': '37.247604', 'ionization_energy': '1.2254598140716553', 'electron_affinity': '-0.19216036796569824', 'bde': '73.74517', 'bde_diff': '-4.4354935'}"
+C#CNN([O])C#CC=C,125.54122541631973,"{'max_spin': '0.4390313', 'spin_buried_vol': '29.526634', 'ionization_energy': '1.372135043144226', 'electron_affinity': '0.133805513381958', 'bde': '77.100296', 'bde_diff': '1.0416946'}"
+NN(O)N=CN([O])O,137.2617894411087,"{'max_spin': '0.4142155', 'spin_buried_vol': '32.972565', 'ionization_energy': '0.6839265823364258', 'electron_affinity': '-0.10296554863452911', 'bde': '68.54832', 'bde_diff': '0.0'}"
+CC(C)C#CN([O])NO,152.68056842258997,"{'max_spin': '0.41756892', 'spin_buried_vol': '29.451794', 'ionization_energy': '1.1383326053619385', 'electron_affinity': '-0.13054054975509644', 'bde': '75.08516', 'bde_diff': '-2.6489182'}"
+C#CN(O)N(C)[O],168.80895972251892,"{'max_spin': '0.4348575', 'spin_buried_vol': '40.551834', 'ionization_energy': '0.9827247858047485', 'electron_affinity': '-0.2682943642139435', 'bde': '72.12333', 'bde_diff': '3.9688873'}"
+N=CN([O])N(O)O,140.57515071545328,"{'max_spin': '0.5084326', 'spin_buried_vol': '33.83577', 'ionization_energy': '1.0713330507278442', 'electron_affinity': '0.10224846750497818', 'bde': '72.522484', 'bde_diff': '2.7231598'}"
+CC1(N([O])O)N=C=N1,137.74403120790208,"{'max_spin': '0.63161665', 'spin_buried_vol': '30.902815', 'ionization_energy': '1.1913942098617554', 'electron_affinity': '-0.1525779664516449', 'bde': '73.19033', 'bde_diff': '0.0'}"
+C[C]1OC2=C(C#C2)C1=C=NN,62.4094203710556,"{'max_spin': '0.41641837', 'spin_buried_vol': '33.23034', 'ionization_energy': '-0.03795456513762474', 'electron_affinity': '-0.6443927884101868', 'bde': '84.23971', 'bde_diff': '3.5224533'}"
+C#CON1[N]N2C#CC(=C(O)O2)O1,153.62751412391663,"{'max_spin': '0.26188552', 'spin_buried_vol': '41.72179', 'ionization_energy': '0.748266339302063', 'electron_affinity': '0.0001336410641670227', 'bde': '72.38788', 'bde_diff': '-10.543442'}"
+NC#CN([O])N(O)NO,137.47641950845718,"{'max_spin': '0.42868397', 'spin_buried_vol': '33.910618', 'ionization_energy': '0.6877785921096802', 'electron_affinity': '-0.01602109521627426', 'bde': '74.78459', 'bde_diff': '-3.0555038'}"
+C#CCC(O)=N[O],83.56034352098193,"{'max_spin': '0.54245317', 'spin_buried_vol': '23.193691', 'ionization_energy': '1.6072155237197876', 'electron_affinity': '0.20009976625442505', 'bde': '87.17681', 'bde_diff': '-5.8035507'}"
+CN(C)N([O])O,113.48139321804047,"{'max_spin': '0.5271681', 'spin_buried_vol': '39.839798', 'ionization_energy': '0.34265631437301636', 'electron_affinity': '-0.27191808819770813', 'bde': '72.199005', 'bde_diff': '0.0'}"
+CC1=N[N]C1(C)C(=CO)N(C)O,88.27641379833221,"{'max_spin': '0.6557179', 'spin_buried_vol': '46.06231', 'ionization_energy': '0.878023624420166', 'electron_affinity': '-0.948739230632782', 'bde': '93.21706', 'bde_diff': '-25.05207'}"
+[O]N(O)C#CCCO,148.76123084340776,"{'max_spin': '0.3989234', 'spin_buried_vol': '30.237787', 'ionization_energy': '1.1909502744674683', 'electron_affinity': '-0.0940374806523323', 'bde': '72.01888', 'bde_diff': '0.0'}"
+NC1=C2OC(NO)=C2C1([O])O,98.73363714558738,"{'max_spin': '0.59121764', 'spin_buried_vol': '35.74467', 'ionization_energy': '0.6126594543457031', 'electron_affinity': '0.1488608717918396', 'bde': '102.03069', 'bde_diff': '-28.764488'}"
+NN(O)N([O])C#CN(O)O,129.76020371062415,"{'max_spin': '0.38311487', 'spin_buried_vol': '32.274082', 'ionization_energy': '0.7800050377845764', 'electron_affinity': '0.161342591047287', 'bde': '75.63433', 'bde_diff': '-3.7778473'}"
+NC1=C=C=C(N([O])O)CC=C1O,157.60577959247996,"{'max_spin': '0.2313966', 'spin_buried_vol': '30.990292', 'ionization_energy': '0.6230629682540894', 'electron_affinity': '-0.44095733761787415', 'bde': '70.416565', 'bde_diff': '-3.5657196'}"
+C#CN([O])C(N)=NN,161.47018748521805,"{'max_spin': '0.38010034', 'spin_buried_vol': '30.475204', 'ionization_energy': '0.8938637375831604', 'electron_affinity': '-0.3816261291503906', 'bde': '74.52483', 'bde_diff': '7.504158'}"
+CN(N(N)[O])N(N)O,109.32842990330288,"{'max_spin': '0.48372695', 'spin_buried_vol': '45.21888', 'ionization_energy': '0.20588898658752441', 'electron_affinity': '-0.492571622133255', 'bde': '72.51977', 'bde_diff': '0.0'}"
+[O]N(C#CNO)NN(O)O,134.19806825476036,"{'max_spin': '0.45036924', 'spin_buried_vol': '33.155567', 'ionization_energy': '0.9358752965927124', 'electron_affinity': '0.02114854007959366', 'bde': '77.947365', 'bde_diff': '-6.8682327'}"
+[O]NN1OC#CC2=C(OC1=CCO)O2,142.92420807055066,"{'max_spin': '0.43027636', 'spin_buried_vol': '37.93259', 'ionization_energy': '1.078726887702942', 'electron_affinity': '0.13233807682991028', 'bde': '74.73823', 'bde_diff': '4.664879'}"
+CNN(O)C#CN([O])O,140.51155204645224,"{'max_spin': '0.40558273', 'spin_buried_vol': '30.221447', 'ionization_energy': '0.8641462326049805', 'electron_affinity': '-0.07116668671369553', 'bde': '71.85648', 'bde_diff': '0.0'}"
+NC#CN(O)[N]O,71.53699118750437,"{'max_spin': '0.6435608', 'spin_buried_vol': '31.292196', 'ionization_energy': '0.21906697750091553', 'electron_affinity': '-0.740894615650177', 'bde': '79.54329', 'bde_diff': '-7.107048'}"
+C=C[N]NC(=C=C=C=C(N=O)NNCC)N(O)O,151.552147763116,"{'max_spin': '0.29859886', 'spin_buried_vol': '24.488014', 'ionization_energy': '0.7607858180999756', 'electron_affinity': '-0.4580552875995636', 'bde': '71.9994', 'bde_diff': '-1.799057'}"
+C#CN(O)NN(C)[O],153.23096948862076,"{'max_spin': '0.46579975', 'spin_buried_vol': '34.10838', 'ionization_energy': '0.8012244701385498', 'electron_affinity': '-0.4541492760181427', 'bde': '73.422264', 'bde_diff': '3.820366'}"
+C=CC1=CC(=O)C(=C(O)N2N=C=C3C2=C2[C]4OC432)C#C1,90.41548127787453,"{'max_spin': '0.7072056', 'spin_buried_vol': '35.087654', 'ionization_energy': '0.8893299698829651', 'electron_affinity': '0.17024433612823486', 'bde': '99.08146', 'bde_diff': '-14.971733'}"
+CNN([O])C#CN(N)O,144.14229387044907,"{'max_spin': '0.38705853', 'spin_buried_vol': '38.49522', 'ionization_energy': '0.6908435821533203', 'electron_affinity': '-0.12900719046592712', 'bde': '74.81279', 'bde_diff': '0.34581757'}"
+NC=CC#CN([O])NN,101.77417113099781,"{'max_spin': '0.44265804', 'spin_buried_vol': '29.7375', 'ionization_energy': '0.3528384566307068', 'electron_affinity': '-0.40310534834861755', 'bde': '77.65653', 'bde_diff': '-1.6440735'}"
+CONC1=NNC1N([O])C1=NC#C1,159.43633674723762,"{'max_spin': '0.26607776', 'spin_buried_vol': '28.199589', 'ionization_energy': '0.6992313265800476', 'electron_affinity': '-0.4342873990535736', 'bde': '72.197014', 'bde_diff': '5.2255783'}"
+C=C(O)CC#CN([O])O,147.84441442149026,"{'max_spin': '0.42212135', 'spin_buried_vol': '30.088423', 'ionization_energy': '1.187287449836731', 'electron_affinity': '-0.056714288890361786', 'bde': '72.01888', 'bde_diff': '0.0'}"
+NNC#CN([O])N(N)O,136.29744112491608,"{'max_spin': '0.3905968', 'spin_buried_vol': '31.917343', 'ionization_energy': '0.6064927577972412', 'electron_affinity': '-0.07399759441614151', 'bde': '75.63224', 'bde_diff': '-4.5889435'}"
+[O]N1C#CONN(O)CC=N1,110.22293883562088,"{'max_spin': '0.32135543', 'spin_buried_vol': '26.29071', 'ionization_energy': '1.7441734075546265', 'electron_affinity': '0.47423747181892395', 'bde': '74.36673', 'bde_diff': '-1.9961014'}"
+C=CC(C)=C=C([N]N)N=NNN,79.69660657644273,"{'max_spin': '0.3060005', 'spin_buried_vol': '34.055946', 'ionization_energy': '0.2035546600818634', 'electron_affinity': '-0.6793535351753235', 'bde': '80.41582', 'bde_diff': '-2.2220383'}"
+CN=C(C)N([O])O,152.416032237666,"{'max_spin': '0.38208002', 'spin_buried_vol': '30.42023', 'ionization_energy': '1.0276256799697876', 'electron_affinity': '-0.4664018452167511', 'bde': '67.685295', 'bde_diff': '0.0'}"
+CC(N[O])=C(C#CN(O)O)OO,146.2353677579335,"{'max_spin': '0.3892976', 'spin_buried_vol': '27.686573', 'ionization_energy': '0.6427185535430908', 'electron_affinity': '-0.49520570039749146', 'bde': '71.22187', 'bde_diff': '-5.3348923'}"
+O[N]NCC1=NN1,97.09399592876434,"{'max_spin': '0.68857247', 'spin_buried_vol': '31.52262', 'ionization_energy': '0.0705438032746315', 'electron_affinity': '-1.4744006395339966', 'bde': '72.63567', 'bde_diff': '-2.74852'}"
+[O]N(O)C(=C=O)NO,155.99203016076768,"{'max_spin': '0.38639373', 'spin_buried_vol': '31.97772', 'ionization_energy': '0.7182959914207458', 'electron_affinity': '-0.33615463972091675', 'bde': '69.61364', 'bde_diff': '0.0'}"
+N=NN([O])C1(C2(C#COC3=NN=N3)OO2)CC=N1,125.03761887550357,"{'max_spin': '0.32168663', 'spin_buried_vol': '43.645363', 'ionization_energy': '1.8403457403182983', 'electron_affinity': '0.33858177065849304', 'bde': '77.33958', 'bde_diff': '-0.94963837'}"
+ON1[N]CC#CC2=C1C#C2,145.45486262866427,"{'max_spin': '0.3846079', 'spin_buried_vol': '33.220406', 'ionization_energy': '0.5885026454925537', 'electron_affinity': '-0.4188777804374695', 'bde': '71.83941', 'bde_diff': '-7.2757874'}"
+[O]N1C#CC2=CCN1OC#C2,116.85841558235035,"{'max_spin': '0.23259865', 'spin_buried_vol': '29.053345', 'ionization_energy': '1.3420207500457764', 'electron_affinity': '0.24273207783699036', 'bde': '78.433235', 'bde_diff': '2.5909119'}"
+[N]=C1C2=C(N=O)C13OC14ON5C1=NN2C3=C54,95.96007408414567,"{'max_spin': '0.27747864', 'spin_buried_vol': '33.46542', 'ionization_energy': '1.1384787559509277', 'electron_affinity': '0.2519465982913971', 'bde': '89.824005', 'bde_diff': '30.0'}"
+C=CC1(C#N)OC(=C=O)C(=C2N(O)ON2N[O])O1,125.4352256144796,"{'max_spin': '0.4903433', 'spin_buried_vol': '32.888996', 'ionization_energy': '0.5418663620948792', 'electron_affinity': '-0.34219229221343994', 'bde': '72.61439', 'bde_diff': '-2.9759598'}"
+CC1=NC2=NN([O])C3=C=C4OC#CN2N(O)C431,119.34672677516937,"{'max_spin': '0.9518507', 'spin_buried_vol': '41.939262', 'ionization_energy': '0.894792914390564', 'electron_affinity': '0.044767387211322784', 'bde': '68.82881', 'bde_diff': '8.143364'}"
+CC1=NN([O])C1=O,101.99636334180832,"{'max_spin': '0.46945658', 'spin_buried_vol': '25.469193', 'ionization_energy': '2.157374143600464', 'electron_affinity': '0.6749456524848938', 'bde': '74.58048', 'bde_diff': '9.73262'}"
+N#CC12NNC13C1=C(O1)N3N(N)N=NON2[O],140.9922253468207,"{'max_spin': '0.48373035', 'spin_buried_vol': '44.43805', 'ionization_energy': '0.7485094666481018', 'electron_affinity': '0.12308686226606369', 'bde': '74.82514', 'bde_diff': '2.2406158'}"
+NC(=C1OC#CO1)N(N)[O],90.26020258665085,"{'max_spin': '0.32950988', 'spin_buried_vol': '31.735697', 'ionization_energy': '-0.007093038409948349', 'electron_affinity': '-0.7973410487174988', 'bde': '70.67629', 'bde_diff': '10.097893'}"
+CC(=CN=O)N(OO)N([O])C#CNO,148.9471235232694,"{'max_spin': '0.43202004', 'spin_buried_vol': '42.233524', 'ionization_energy': '1.0589909553527832', 'electron_affinity': '0.09118200093507767', 'bde': '77.972115', 'bde_diff': '-6.8929825'}"
+C=C=C=CC(=C=N)N([O])O,104.74710226910454,"{'max_spin': '0.44946277', 'spin_buried_vol': '32.85094', 'ionization_energy': '0.3799649775028229', 'electron_affinity': '-0.43588653206825256', 'bde': '68.45846', 'bde_diff': '-7.7653694'}"
+CC1=NN([O])C1=C(O)N(O)O,147.75760287046432,"{'max_spin': '0.34192672', 'spin_buried_vol': '39.85394', 'ionization_energy': '0.6201454401016235', 'electron_affinity': '-0.08135009557008743', 'bde': '69.48666', 'bde_diff': '-9.603119'}"
+CNN(O)C#CN([O])OO,133.55830749017852,"{'max_spin': '0.38958693', 'spin_buried_vol': '30.887268', 'ionization_energy': '1.0130035877227783', 'electron_affinity': '0.11979999393224716', 'bde': '73.13236', 'bde_diff': '1.6804276'}"
+[O]N(C#CNO)N=O,78.1217259168625,"{'max_spin': '0.37450874', 'spin_buried_vol': '27.583208', 'ionization_energy': '1.515459418296814', 'electron_affinity': '0.581240713596344', 'bde': '79.65015', 'bde_diff': '-8.571014'}"
+NN(N)OC#CN([O])O,133.6483677625656,"{'max_spin': '0.42265135', 'spin_buried_vol': '29.780935', 'ionization_energy': '0.7818642258644104', 'electron_affinity': '-0.028819046914577484', 'bde': '72.02842', 'bde_diff': '0.0'}"
+COC#CN([O])NO,154.94582020597798,"{'max_spin': '0.4159496', 'spin_buried_vol': '29.292534', 'ionization_energy': '1.0291459560394287', 'electron_affinity': '-0.05439453572034836', 'bde': '75.23194', 'bde_diff': '-2.7957'}"
+CNOC#CN(N)[O],161.4417221546173,"{'max_spin': '0.39470136', 'spin_buried_vol': '31.17679', 'ionization_energy': '0.9159635305404663', 'electron_affinity': '-0.23125195503234863', 'bde': '75.574684', 'bde_diff': '7.847481'}"
+C=C=C1NN(C#N)N(N([O])N(O)O)C2=C1C#C2,139.8249875307083,"{'max_spin': '0.30499166', 'spin_buried_vol': '39.073036', 'ionization_energy': '0.5326809883117676', 'electron_affinity': '-0.2866878807544708', 'bde': '75.30885', 'bde_diff': '-0.56708527'}"
+N[N]N(O)C#CN(O)O,99.45898897200823,"{'max_spin': '0.44707796', 'spin_buried_vol': '32.82773', 'ionization_energy': '0.011869493871927261', 'electron_affinity': '-1.0019919872283936', 'bde': '75.23952', 'bde_diff': '-3.3830338'}"
+[O]N(O)N1C#C1,119.24627917153495,"{'max_spin': '0.3298727', 'spin_buried_vol': '34.349384', 'ionization_energy': '0.39631161093711853', 'electron_affinity': '-0.061058491468429565', 'bde': '73.9403', 'bde_diff': '0.0'}"
+C=CC(C)=CN(O)[N]ON=N,85.14501641477858,"{'max_spin': '0.47907752', 'spin_buried_vol': '39.207283', 'ionization_energy': '0.2516018748283386', 'electron_affinity': '-0.6656674742698669', 'bde': '78.998505', 'bde_diff': '-8.212166'}"
+[O]N1C#CCOO1,121.68356990814209,"{'max_spin': '0.28496408', 'spin_buried_vol': '35.931774', 'ionization_energy': '1.826378583908081', 'electron_affinity': '0.5316750407218933', 'bde': '76.57283', 'bde_diff': '7.3915024'}"
+[O]NC#CNN(O)O,142.64285666601998,"{'max_spin': '0.39244545', 'spin_buried_vol': '25.353394', 'ionization_energy': '1.2054904699325562', 'electron_affinity': '-0.18054193258285522', 'bde': '71.08019', 'bde_diff': '-1.8627472'}"
+[O]N(C#CNO)N(O)O,129.94245084694455,"{'max_spin': '0.3919515', 'spin_buried_vol': '32.392963', 'ionization_energy': '0.7647638916969299', 'electron_affinity': '0.15662741661071777', 'bde': '74.61573', 'bde_diff': '-3.5365982'}"
+N=c1c(O)c1N(N)[O],157.3611722247941,"{'max_spin': '0.44224086', 'spin_buried_vol': '36.677532', 'ionization_energy': '0.8595322966575623', 'electron_affinity': '-0.18989408016204834', 'bde': '72.29822', 'bde_diff': '8.563637'}"
+CN1C#CON=CON1[O],129.32354354006904,"{'max_spin': '0.44164935', 'spin_buried_vol': '43.014637', 'ionization_energy': '1.3161677122116089', 'electron_affinity': '0.21062710881233215', 'bde': '77.15504', 'bde_diff': '15.8650055'}"
+NN(N[O])C1C=N1,130.00683309350694,"{'max_spin': '0.4927835', 'spin_buried_vol': '35.230366', 'ionization_energy': '0.53227299451828', 'electron_affinity': '-0.4228481948375702', 'bde': '71.76496', 'bde_diff': '4.551506'}"
+CC=C=C=NN[O],148.27769207954407,"{'max_spin': '0.45070398', 'spin_buried_vol': '20.812891', 'ionization_energy': '0.9327994585037231', 'electron_affinity': '-0.32516995072364807', 'bde': '71.21354', 'bde_diff': '7.987419'}"
+C#CN=NN1[N]OOC=NC(N)=C=C2C#CN1N1N=C21,143.47471291678292,"{'max_spin': '0.18221581', 'spin_buried_vol': '45.655453', 'ionization_energy': '1.1240068674087524', 'electron_affinity': '0.2259930968284607', 'bde': '73.80369', 'bde_diff': '12.914299'}"
+CNC1=NN=C1N([O])NO,167.18957763910294,"{'max_spin': '0.3339381', 'spin_buried_vol': '33.886482', 'ionization_energy': '0.8926188349723816', 'electron_affinity': '-0.2701672911643982', 'bde': '70.362434', 'bde_diff': '0.897995'}"
+C=NN(C)[O],147.00463107654025,"{'max_spin': '0.39934033', 'spin_buried_vol': '34.435005', 'ionization_energy': '0.952540934085846', 'electron_affinity': '-0.5463246703147888', 'bde': '72.56018', 'bde_diff': '19.546959'}"
+NC(O)=N[N]NO,85.67992245299476,"{'max_spin': '0.6604703', 'spin_buried_vol': '36.483887', 'ionization_energy': '-0.4506612718105316', 'electron_affinity': '-1.4013770818710327', 'bde': '73.28777', 'bde_diff': '-3.7451248'}"
+ONC#CN=NC1=C2C=C1O[N]NCN2,118.10493540763855,"{'max_spin': '0.28634703', 'spin_buried_vol': '32.422287', 'ionization_energy': '0.31039243936538696', 'electron_affinity': '-0.9321433901786804', 'bde': '74.073685', 'bde_diff': '-13.7133255'}"
+NN([O])C#CCC#CN(O)O,164.82452762126923,"{'max_spin': '0.328775', 'spin_buried_vol': '31.263277', 'ionization_energy': '1.017724871635437', 'electron_affinity': '-0.2934480905532837', 'bde': '75.50924', 'bde_diff': '-3.4903564'}"
+C#CCN([O])O,157.59060915878842,"{'max_spin': '0.4637959', 'spin_buried_vol': '34.35006', 'ionization_energy': '0.9074700474739075', 'electron_affinity': '-0.41665011644363403', 'bde': '72.617744', 'bde_diff': '0.0'}"
+[O]N(O)C(=O)NO,129.53752828708716,"{'max_spin': '0.43651575', 'spin_buried_vol': '29.981062', 'ionization_energy': '1.6038106679916382', 'electron_affinity': '-0.01328829675912857', 'bde': '70.86524', 'bde_diff': '0.0'}"
+C#CCNN([O])C#C,127.20920819044115,"{'max_spin': '0.438136', 'spin_buried_vol': '29.368694', 'ionization_energy': '1.3321055173873901', 'electron_affinity': '-0.10053990036249161', 'bde': '78.06738', 'bde_diff': '4.5435257'}"
+NC(C#CN([O])O)OOO,135.70457017421722,"{'max_spin': '0.38953573', 'spin_buried_vol': '30.181356', 'ionization_energy': '1.3424712419509888', 'electron_affinity': '-0.04283372312784195', 'bde': '72.105385', 'bde_diff': '0.0'}"
+C=C=C=C(N)N([O])O,158.341095328331,"{'max_spin': '0.4403594', 'spin_buried_vol': '30.359066', 'ionization_energy': '0.8906508684158325', 'electron_affinity': '-0.324143648147583', 'bde': '69.642296', 'bde_diff': '0.0'}"
+[O]N(O)NOCC#CO,135.12590569257736,"{'max_spin': '0.4993395', 'spin_buried_vol': '35.09288', 'ionization_energy': '0.7155997157096863', 'electron_affinity': '-0.09299909323453903', 'bde': '72.826195', 'bde_diff': '-2.6677933'}"
+NNN([O])C1=C(N)C#C1,102.08929634094238,"{'max_spin': '0.30427265', 'spin_buried_vol': '42.30293', 'ionization_energy': '-0.24513313174247742', 'electron_affinity': '-0.7007368803024292', 'bde': '66.40209', 'bde_diff': '6.0588074'}"
+[O]N(O)N(O)C#CNOO,133.27043954815184,"{'max_spin': '0.4466015', 'spin_buried_vol': '37.136497', 'ionization_energy': '0.754504382610321', 'electron_affinity': '0.14433583617210388', 'bde': '73.94887', 'bde_diff': '0.0'}"
+CCC(C#CN([O])NO)=CO,136.25067121003357,"{'max_spin': '0.4634067', 'spin_buried_vol': '29.85357', 'ionization_energy': '0.841522753238678', 'electron_affinity': '-0.10321121662855148', 'bde': '77.20299', 'bde_diff': '-4.7667465'}"
+CC#CC#CN[O],106.72302180528641,"{'max_spin': '0.3754979', 'spin_buried_vol': '25.497917', 'ionization_energy': '1.6565226316452026', 'electron_affinity': '-0.17833596467971802', 'bde': '73.18577', 'bde_diff': '-2.0389175'}"
+NON(O)C#CN([O])OO,133.1780686037881,"{'max_spin': '0.4057346', 'spin_buried_vol': '31.392548', 'ionization_energy': '1.2595548629760742', 'electron_affinity': '0.15532949566841125', 'bde': '73.13236', 'bde_diff': '0.26298523'}"
+NNN1OC#CC(N(N)[O])=C1N,96.1516763993672,"{'max_spin': '0.41546285', 'spin_buried_vol': '34.78402', 'ionization_energy': '0.049705151468515396', 'electron_affinity': '-0.5500192046165466', 'bde': '69.11405', 'bde_diff': '2.8795776'}"
+NN([O])N(O)C#CN(O)O,131.53768382753645,"{'max_spin': '0.41344547', 'spin_buried_vol': '38.353756', 'ionization_energy': '0.512657880783081', 'electron_affinity': '-0.04848816245794296', 'bde': '73.610794', 'bde_diff': '-1.7543106'}"
+NC(N)C#CN([O])O,155.6715984429632,"{'max_spin': '0.3612204', 'spin_buried_vol': '30.135298', 'ionization_energy': '1.1430916786193848', 'electron_affinity': '-0.11760836094617844', 'bde': '72.105385', 'bde_diff': '0.0'}"
+CON(C#CN([O])O)N(O)NN,160.94270342588425,"{'max_spin': '0.38778606', 'spin_buried_vol': '30.332006', 'ionization_energy': '0.9629643559455872', 'electron_affinity': '-0.15535062551498413', 'bde': '71.85648', 'bde_diff': '0.0'}"
+C=CN(N[O])N(NC)C1=NN1C1(C)C#CN1,98.33121246099472,"{'max_spin': '0.28282216', 'spin_buried_vol': '37.47232', 'ionization_energy': '-0.15423646569252014', 'electron_affinity': '-0.9487013220787048', 'bde': '72.26587', 'bde_diff': '4.933922'}"
+CC([N]N)C1=C=C2NC2(O)c2c1c2=NC#CC(=N)OO,128.76293541703905,"{'max_spin': '0.38374037', 'spin_buried_vol': '39.74237', 'ionization_energy': '0.5096423625946045', 'electron_affinity': '-0.9613897204399109', 'bde': '78.08681', 'bde_diff': '1.1138229'}"
+CN=CC12[C](NN)C34C5=C=NN1C(=NN3OO5)OC=C24,77.7989810705185,"{'max_spin': '0.6365722', 'spin_buried_vol': '59.62759', 'ionization_energy': '-0.43175092339515686', 'electron_affinity': '-0.8624513149261475', 'bde': '93.18801', 'bde_diff': '-14.853081'}"
+NC(C#C[O])=NN(O)O,82.04269123077393,"{'max_spin': '0.59404325', 'spin_buried_vol': '36.744854', 'ionization_energy': '1.4813679456710815', 'electron_affinity': '0.6509892344474792', 'bde': '69.92519', 'bde_diff': '0.08013916'}"
+COCNN(O)C#CN([O])O,142.59722872504165,"{'max_spin': '0.40631622', 'spin_buried_vol': '30.195723', 'ionization_energy': '0.9081360697746277', 'electron_affinity': '-0.04722555726766586', 'bde': '71.85648', 'bde_diff': '0.0'}"
+NNN(N)C#CNN[O],116.37208557980401,"{'max_spin': '0.4975628', 'spin_buried_vol': '27.515911', 'ionization_energy': '0.511520266532898', 'electron_affinity': '-0.6439785957336426', 'bde': '72.29381', 'bde_diff': '-3.559311'}"
+[CH]=C(N)N=N,85.51243674755094,"{'max_spin': '0.82326883', 'spin_buried_vol': '29.81867', 'ionization_energy': '1.2601710557937622', 'electron_affinity': '-0.3961619734764099', 'bde': '114.167595', 'bde_diff': '-45.37722'}"
+CC#CC1(N([O])O)OO1,141.18658620119095,"{'max_spin': '0.45661816', 'spin_buried_vol': '39.017494', 'ionization_energy': '1.3331972360610962', 'electron_affinity': '-0.1245855763554573', 'bde': '73.14717', 'bde_diff': '0.0'}"
+C#CC1(N([O])O)OOC12OC#CO2,147.09502157568932,"{'max_spin': '0.24061818', 'spin_buried_vol': '34.12593', 'ionization_energy': '1.394142985343933', 'electron_affinity': '0.04320000112056732', 'bde': '73.500885', 'bde_diff': '0.0'}"
+COC#CN([O])NON=N,139.4445905621563,"{'max_spin': '0.44728523', 'spin_buried_vol': '31.502914', 'ionization_energy': '1.203397512435913', 'electron_affinity': '0.0859445109963417', 'bde': '78.41341', 'bde_diff': '-3.8435516'}"
+NNC#CON([O])O,131.75934059279305,"{'max_spin': '0.47641832', 'spin_buried_vol': '30.74933', 'ionization_energy': '0.6150886416435242', 'electron_affinity': '0.04847065359354019', 'bde': '76.28', 'bde_diff': '-3.4044418'}"
+NC(O)=CN([O])NO,94.36194924797331,"{'max_spin': '0.4257045', 'spin_buried_vol': '34.88606', 'ionization_energy': '0.02700093761086464', 'electron_affinity': '-0.5628962516784668', 'bde': '69.235306', 'bde_diff': '-8.064423'}"
+CONN([O])C#CNN,135.65576338768005,"{'max_spin': '0.4276048', 'spin_buried_vol': '32.036003', 'ionization_energy': '0.789094865322113', 'electron_affinity': '-0.08525427430868149', 'bde': '75.32014', 'bde_diff': '-4.325264'}"
+[O]N(O)N1C#CCO1,144.43404960632324,"{'max_spin': '0.3342638', 'spin_buried_vol': '36.14724', 'ionization_energy': '0.8120206594467163', 'electron_affinity': '0.048264212906360626', 'bde': '74.40609', 'bde_diff': '0.0'}"
+C=NN([O])C#CN(O)NN=N,144.9013441226312,"{'max_spin': '0.4496576', 'spin_buried_vol': '29.735924', 'ionization_energy': '1.081351637840271', 'electron_affinity': '0.07996750622987747', 'bde': '75.675896', 'bde_diff': '0.3125'}"
+[O]N(C#CCCO)N(O)O,132.15666724954332,"{'max_spin': '0.40982378', 'spin_buried_vol': '32.590263', 'ionization_energy': '1.2301849126815796', 'electron_affinity': '0.1647312343120575', 'bde': '74.80282', 'bde_diff': '-0.8539505'}"
+[NH]N1C#CC2=C(C#CO)C(=N2)O1,105.52171922368663,"{'max_spin': '0.38827705', 'spin_buried_vol': '26.893389', 'ionization_energy': '1.3106223344802856', 'electron_affinity': '0.11384399980306625', 'bde': '83.15638', 'bde_diff': '-16.241394'}"
+CN([O])N(N)C1=CC#C1,111.92999054917267,"{'max_spin': '0.264154', 'spin_buried_vol': '43.32544', 'ionization_energy': '0.06898685544729233', 'electron_affinity': '-0.8779274821281433', 'bde': '75.19294', 'bde_diff': '7.4214935'}"
+C1#CC23N=C4C5=C4C(=C5)[N]CN2OC=C13,142.8728004183088,"{'max_spin': '0.32397234', 'spin_buried_vol': '35.381924', 'ionization_energy': '0.68068528175354', 'electron_affinity': '0.09556472301483154', 'bde': '69.18335', 'bde_diff': '18.864937'}"
+NNN([O])C#CN(N)ON,153.82389165673936,"{'max_spin': '0.38903895', 'spin_buried_vol': '29.625141', 'ionization_energy': '0.8625451326370239', 'electron_affinity': '-0.19486138224601746', 'bde': '75.42537', 'bde_diff': '-0.18585205'}"
+C#CN(OO)N([O])NO,115.92476749420166,"{'max_spin': '0.5012145', 'spin_buried_vol': '40.985493', 'ionization_energy': '1.5093127489089966', 'electron_affinity': '0.3180805742740631', 'bde': '75.92975', 'bde_diff': '-4.5481796'}"
+C1#C[N]NOC1,153.71643847227097,"{'max_spin': '0.38356563', 'spin_buried_vol': '31.466938', 'ionization_energy': '0.7386566996574402', 'electron_affinity': '-0.29800260066986084', 'bde': '75.254654', 'bde_diff': '-2.8333435'}"
+[O]NC#CNN(O)NO,147.24504172801971,"{'max_spin': '0.406022', 'spin_buried_vol': '25.27916', 'ionization_energy': '1.1555081605911255', 'electron_affinity': '-0.2688985764980316', 'bde': '71.08019', 'bde_diff': '-1.8627472'}"
+[CH2]OC1=C(C2=C(C)ONNON2ON=NC(O)=NN)O1,57.57061962570462,"{'max_spin': '0.66199183', 'spin_buried_vol': '25.632296', 'ionization_energy': '0.32167962193489075', 'electron_affinity': '-0.7020075917243958', 'bde': '100.27712', 'bde_diff': '-25.868652'}"
+CCN([O])OC(=N)N,152.45593513761247,"{'max_spin': '0.48011848', 'spin_buried_vol': '36.020603', 'ionization_energy': '0.8703506588935852', 'electron_affinity': '-0.4725482761859894', 'bde': '72.07047', 'bde_diff': '23.981781'}"
+CC1C#COC(N(O)N=NN([O])NC2=NO2)=NO1,170.26127914019992,"{'max_spin': '0.2890346', 'spin_buried_vol': '35.138233', 'ionization_energy': '1.0873020887374878', 'electron_affinity': '-0.18588867783546448', 'bde': '73.7651', 'bde_diff': '1.9819794'}"
+[O]NC(=C=CNO)N(O)O,157.4335375087602,"{'max_spin': '0.42257547', 'spin_buried_vol': '35.336826', 'ionization_energy': '0.8159166574478149', 'electron_affinity': '-0.44656214118003845', 'bde': '71.20844', 'bde_diff': '-2.631569'}"
+CC1=C(C2=NN=C2N([O])N=O)OC#CC1=C=NN=O,101.89951452187131,"{'max_spin': '0.20898783', 'spin_buried_vol': '29.89281', 'ionization_energy': '1.8217320442199707', 'electron_affinity': '0.7896433472633362', 'bde': '78.92853', 'bde_diff': '4.17054'}"
+CN=CC#CN(O)N([O])O,139.96029287576675,"{'max_spin': '0.441529', 'spin_buried_vol': '37.036743', 'ionization_energy': '0.6939029693603516', 'electron_affinity': '0.0634491816163063', 'bde': '73.94887', 'bde_diff': '0.0'}"
+CCC1=C(C2(N=NC=N)C#CC(=O)O2)N1ON[N]NO,121.96665793657303,"{'max_spin': '0.47315273', 'spin_buried_vol': '45.624294', 'ionization_energy': '0.16542252898216248', 'electron_affinity': '-0.3378520607948303', 'bde': '68.9077', 'bde_diff': '-2.6270752'}"
+CC#CC(=NC12OC13OC23)n1c#cn([O])[nH]o1,94.7194207566125,"{'max_spin': '0.27371663', 'spin_buried_vol': '32.259712', 'ionization_energy': '1.3059749603271484', 'electron_affinity': '0.5799927115440369', 'bde': '70.16726', 'bde_diff': '-8.844109'}"
+N#CC=C([O])OC1=c2oc(c3c2=C(C#N)OC#C3)N=N1,128.59959587454796,"{'max_spin': '0.19058247', 'spin_buried_vol': '38.12872', 'ionization_energy': '2.0052330493927', 'electron_affinity': '0.7254416346549988', 'bde': '73.781715', 'bde_diff': '50.665558'}"
+CCN1C=C2CN=NNC(N(C)O)=C1N=C2N[O],100.03318454538072,"{'max_spin': '0.25621742', 'spin_buried_vol': '34.05407', 'ionization_energy': '0.1331917643547058', 'electron_affinity': '-0.785514771938324', 'bde': '73.5062', 'bde_diff': '-5.010483'}"
+[O]N(O)OC#CO,119.86148137705666,"{'max_spin': '0.487538', 'spin_buried_vol': '30.800358', 'ionization_energy': '0.8539403080940247', 'electron_affinity': '0.19124510884284973', 'bde': '76.27999', 'bde_diff': '-6.446335'}"
+CONC#CN([O])O,138.86248504476887,"{'max_spin': '0.43645576', 'spin_buried_vol': '29.90406', 'ionization_energy': '0.8651092648506165', 'electron_affinity': '-0.0721820518374443', 'bde': '71.99642', 'bde_diff': '0.0'}"
+N=C(NO)N([O])O,132.89341592788696,"{'max_spin': '0.4263761', 'spin_buried_vol': '29.212221', 'ionization_energy': '1.3941067457199097', 'electron_affinity': '-0.1828201711177826', 'bde': '68.13317', 'bde_diff': '0.0'}"
+NC(N)=NN([O])O,82.9807186126709,"{'max_spin': '0.54082966', 'spin_buried_vol': '35.0222', 'ionization_energy': '0.023234430700540543', 'electron_affinity': '-0.6543607115745544', 'bde': '69.619934', 'bde_diff': '0.0'}"
+[O]NC#CON(O)O,121.8705343391214,"{'max_spin': '0.3766098', 'spin_buried_vol': '25.417875', 'ionization_energy': '1.567206621170044', 'electron_affinity': '-0.1068173199892044', 'bde': '72.206055', 'bde_diff': '2.5239716'}"
+CC#CN([O])N(N)N,123.70376211404802,"{'max_spin': '0.38740322', 'spin_buried_vol': '31.808197', 'ionization_energy': '0.6459762454032898', 'electron_affinity': '-0.09436962753534317', 'bde': '80.32914', 'bde_diff': '2.8049393'}"
+NNC#CNN(N)[O],103.70968009744372,"{'max_spin': '0.48086593', 'spin_buried_vol': '33.59646', 'ionization_energy': '0.3240695893764496', 'electron_affinity': '-0.4378724992275238', 'bde': '72.28956', 'bde_diff': '-2.7905807'}"
+C#CN(O)N([O])N=C,120.72140192985533,"{'max_spin': '0.41582978', 'spin_buried_vol': '37.57543', 'ionization_energy': '1.2671022415161133', 'electron_affinity': '0.2399585247039795', 'bde': '73.95934', 'bde_diff': '2.9242935'}"
+C=CC#CN([O])NN,149.21999406814575,"{'max_spin': '0.41178763', 'spin_buried_vol': '29.646923', 'ionization_energy': '0.9155040383338928', 'electron_affinity': '-0.14399081468582153', 'bde': '77.65653', 'bde_diff': '-1.6440735'}"
+C#CN([O])C(=C)ON,112.73169714212418,"{'max_spin': '0.37368938', 'spin_buried_vol': '31.416166', 'ionization_energy': '1.7255066633224487', 'electron_affinity': '-0.11290893703699112', 'bde': '76.38123', 'bde_diff': '11.481445'}"
+NN1C#CC#CN1[O],110.53695269993372,"{'max_spin': '0.23076475', 'spin_buried_vol': '29.155645', 'ionization_energy': '1.2287211418151855', 'electron_affinity': '0.29137545824050903', 'bde': '75.465546', 'bde_diff': '8.404686'}"
+[O]N1C#CCNOO1,123.96400219202042,"{'max_spin': '0.27639195', 'spin_buried_vol': '37.7836', 'ionization_energy': '1.7572747468948364', 'electron_affinity': '0.5050615668296814', 'bde': '76.342026', 'bde_diff': '5.3596725'}"
+[O]N(O)C#CCCC=O,152.58526992797852,"{'max_spin': '0.39475548', 'spin_buried_vol': '30.182125', 'ionization_energy': '1.1566847562789917', 'electron_affinity': '-0.10840556770563126', 'bde': '72.01888', 'bde_diff': '0.0'}"
+NN([O])N(O)C1C#C1,91.16728234291077,"{'max_spin': '0.40508926', 'spin_buried_vol': '36.421745', 'ionization_energy': '-0.18073397874832153', 'electron_affinity': '-0.8172736167907715', 'bde': '71.58381', 'bde_diff': '-0.5526428'}"
+COC#CN([O])N(O)O,133.8485186036144,"{'max_spin': '0.39865103', 'spin_buried_vol': '32.407524', 'ionization_energy': '0.996832013130188', 'electron_affinity': '0.117180235683918', 'bde': '75.02097', 'bde_diff': '-1.0721054'}"
+[O]N(C#CN(O)O)CO,152.57204964544093,"{'max_spin': '0.41257894', 'spin_buried_vol': '29.76485', 'ionization_energy': '0.9984607696533203', 'electron_affinity': '-0.05694326013326645', 'bde': '72.3478', 'bde_diff': '-0.49131775'}"
+CC(C)(O)C#CN[O],104.9984638094902,"{'max_spin': '0.41057363', 'spin_buried_vol': '25.527145', 'ionization_energy': '1.6928813457489014', 'electron_affinity': '-0.3059062063694', 'bde': '71.50129', 'bde_diff': '1.5346451'}"
+C=C(N)NOC#CN([O])O,154.82763334044387,"{'max_spin': '0.4244221', 'spin_buried_vol': '29.826975', 'ionization_energy': '1.105404019355774', 'electron_affinity': '0.0019302144646644592', 'bde': '72.02842', 'bde_diff': '0.0'}"
+C#CONN([O])C#CC,127.877267784306,"{'max_spin': '0.4390559', 'spin_buried_vol': '30.952972', 'ionization_energy': '1.4323451519012451', 'electron_affinity': '0.10490193217992783', 'bde': '77.6832', 'bde_diff': '5.6860123'}"
+CC1=NOC#CN1N[O],151.78677711316516,"{'max_spin': '0.3255752', 'spin_buried_vol': '35.893738', 'ionization_energy': '1.249729871749878', 'electron_affinity': '-0.06415998190641403', 'bde': '74.093544', 'bde_diff': '0.70695496'}"
+CNN(O)C#CN([O])OC,160.20494771855218,"{'max_spin': '0.36873308', 'spin_buried_vol': '37.57904', 'ionization_energy': '0.8848788142204285', 'electron_affinity': '-0.14837175607681274', 'bde': '74.079185', 'bde_diff': '0.73360443'}"
+NNN(O)C#CNN([O])O,118.60154104232788,"{'max_spin': '0.4851043', 'spin_buried_vol': '32.058327', 'ionization_energy': '0.48411867022514343', 'electron_affinity': '-0.10436051338911057', 'bde': '73.61059', 'bde_diff': '0.0'}"
+NNN([O])C#CN1CO1,157.91228014230728,"{'max_spin': '0.44261858', 'spin_buried_vol': '30.04321', 'ionization_energy': '0.9952231645584106', 'electron_affinity': '-0.12283485382795334', 'bde': '75.61088', 'bde_diff': '-0.27536774'}"
+NC#C[C](C#CO)N(O)O,89.26517909765245,"{'max_spin': '0.42088798', 'spin_buried_vol': '45.562016', 'ionization_energy': '-0.3296012580394745', 'electron_affinity': '-0.6927907466888428', 'bde': '79.40065', 'bde_diff': '-8.589394'}"
+[O]N(O)C#CC1C2=CC1=C2,118.21447150622095,"{'max_spin': '0.2442048', 'spin_buried_vol': '29.98467', 'ionization_energy': '0.38744038343429565', 'electron_affinity': '-0.8007375001907349', 'bde': '72.083336', 'bde_diff': '-0.15681458'}"
diff --git a/examples/redox/run_radical.py b/examples/redox/run_radical.py
new file mode 100644
index 0000000..ae35770
--- /dev/null
+++ b/examples/redox/run_radical.py
@@ -0,0 +1,93 @@
+import os
+from pathlib import Path
+
+from typing import Dict
+
+
+import ray
+import rdkit
+from graphenv.graph_env import GraphEnv
+from ray import tune
+from ray.rllib.utils.framework import try_import_tf
+
+from ray.tune.registry import register_env
+from rlmolecule.builder import MoleculeBuilder
+from examples.redox.radical_state import RadicalState
+from rlmolecule.molecule_model import MoleculeModel
+from rlmolecule.molecule_state import MoleculeData
+
+from rlmolecule.policy.preprocessor import load_preprocessor
+
+tf1, tf, tfv = try_import_tf()
+num_gpus = len(tf.config.list_physical_devices("GPU"))
+print(f"{num_gpus = }")
+
+output_directory = Path("/scratch", os.environ["USER"])
+Path(output_directory, "radical").mkdir(exist_ok=True)
+
+ray.init(dashboard_host="0.0.0.0")
+
+max_atoms = 20
+
+
+def create_env(config: Dict):
+    """When not running in local_mode, there are often issues in allowing ray to copy
+    `MoleculeState` to distribute the environment on worker nodes, since actor handles
+    are copied and not initialized correctly.
+
+    To solve this, it's best to delay `MoleculeState` (and the dataclass) initialization
+    until needed on each ray worker through the `register_env` method.
+
+    Here, we create and return an initialized `GraphEnv` object.
+    """
+
+    radical_data = MoleculeData(
+        MoleculeBuilder(max_atoms=max_atoms, cache=True, gdb_filter=False),
+        max_num_actions=32,
+        prune_terminal_states=True,
+        log_reward_filepath=Path(output_directory, "radical", "eagle_results.csv"),
+    )
+    radical_state = RadicalState(rdkit.Chem.MolFromSmiles("C"), radical_data, smiles="C",)
+    return GraphEnv({"state": radical_state, "max_num_children": radical_state.max_num_actions})
+
+
+# This registers the above function with rllib, such that we can pass only "RadicalGraphEnv"
+# as our env object in `tune.run()`
+register_env("RadicalGraphEnv", lambda config: create_env(config))
+
+
+if __name__ == "__main__":
+
+    custom_model = MoleculeModel
+
+    tune.run(
+        "PPO",
+        config=dict(
+            **{
+
+                "env": "RadicalGraphEnv",
+                "model": {
+                    "custom_model": custom_model,
+                    "custom_model_config": {
+                        "preprocessor": load_preprocessor(),
+                        "features": 8,
+                        "num_messages": 3,
+                    },
+                },
+                "num_gpus": 1 if num_gpus >= 1 else 0,
+                "framework": "tf2",
+                "eager_tracing": False,
+                "batch_mode": "complete_episodes",
+                "gamma": 1.0,
+                "num_workers": 33,
+                "lr": 0.001,
+                "entropy_coeff": 0.001,
+                "num_sgd_iter": 5,
+                "sgd_minibatch_size": 16,
+                "train_batch_size": 4000,
+            },
+        ),
+        fail_fast="raise",
+        local_dir=Path(output_directory, "ray_results_radical"),
+    )
+    ray.shutdown()
diff --git a/examples/redox/submit_radical.sh b/examples/redox/submit_radical.sh
new file mode 100644
index 0000000..6d1c12a
--- /dev/null
+++ b/examples/redox/submit_radical.sh
@@ -0,0 +1,15 @@
+#!/bin/bash --login
+#SBATCH --account=rlmolecule
+#SBATCH --job-name=radical
+#SBATCH --time=01:00:00
+#SBATCH --partition=debug
+#SBATCH --nodes=1
+#SBATCH --gres=gpu:2
+#SBATCH --tasks-per-node=1
+#SBATCH --cpus-per-task=36
+#SBATCH --mem=400000
+
+module load cudnn/8.1.1/cuda-11.2
+conda activate rllib
+
+python run_radical.py
\ No newline at end of file
diff --git a/rlmolecule/examples/redox.py b/rlmolecule/examples/redox.py
deleted file mode 100644
index 7fe526e..0000000
--- a/rlmolecule/examples/redox.py
+++ /dev/null
@@ -1,255 +0,0 @@
-import logging
-from typing import Optional
-import rdkit
-from rdkit import Chem
-from typing import Tuple
-from typing import Dict, Optional
-
-import tensorflow as tf
-import ray
-import sys
-from rlmolecule.actors import CSVActorWriter
-from rlmolecule.molecule_state import MoleculeState
-from nfp.preprocessing import MolPreprocessor
-from rlmolecule.policy.preprocessor import load_preprocessor
-
-logger = logging.getLogger(__name__)
-
-sys.path.append("/projects/rlmolecule/pstjohn/models/20201031_bde/")
-from preprocess_inputs import preprocessor as bde_preprocessor
-
-bde_preprocessor.from_json(
-    "/projects/rlmolecule/pstjohn/models/20201031_bde/preprocessor.json"
-)
-
-def get_csv_logger(filename):
-    return CSVActorWriter.options(
-        name="redox_results", lifetime="detached", get_if_exists=True
-    ).remote(filename)
-
-
-class RedoxState(MoleculeState):
-    def __init__(
-        self,
-        *args,
-        use_ray: Optional[bool] = None,
-        filename: str = "redox_results.csv",
-        stability_model: tf.keras.Model,
-        redox_model: tf.keras.Model,
-        bde_model: tf.keras.Model,
-        **kwargs,
-    ):
-        super().__init__(*args, **kwargs)
-
-        if use_ray is None:
-            use_ray = ray.is_initialized()
-
-        self._using_ray = use_ray
-        self.filename = filename
-
-        self.stability_model = tf.keras.models.load_model(
-            stability_model, compile=False
-        )
-        self.redox_model = tf.keras.models.load_model(redox_model, compile=False)
-        self.bde_model = tf.keras.models.load_model(bde_model, compile=False)
-
-        self.preprocessor = load_preprocessor()
-
-        if self._using_ray:
-            self.csv_writer = get_csv_logger(filename)
-        else:
-            self.csv_writer = None
-            
-        print(self.stability_model, self.redox_model, self.bde_model)
-
-    def new(self, *args, **kwargs):
-        return super().new(
-            *args, **kwargs, use_ray=self._using_ray, filename=self.filename
-        )
-
-    @property
-    def reward(self) -> float:
-        if self.forced_terminal:
-            reward, stats = self.calc_reward(self.molecule)
-            if self.csv_writer is not None:
-                self.csv_writer.write.remote([self.smiles, reward, stats])
-            else:
-                logger.info(f"Redox: {self.smiles} - {reward} - {stats}")
-            return reward
-        else:
-            return 0.0
-
-    def calc_reward(self) -> float:
-        """ """
-        model_inputs = {
-            key: tf.constant(np.expand_dims(val, 0))
-            for key, val in self.get_policy_inputs(self.molecule).items()
-        }
-        spins, buried_vol = predict(self.stability_model, model_inputs)
-
-        spins = spins.numpy().flatten()
-        buried_vol = buried_vol.numpy().flatten()
-
-        atom_index = int(spins.argmax())
-        max_spin = spins[atom_index]
-        spin_buried_vol = buried_vol[atom_index]
-
-        atom_type = self.molecule.GetAtomWithIdx(atom_index).GetSymbol()
-
-        ionization_energy, electron_affinity = (
-            predict(self.redox_model, model_inputs).numpy().tolist()[0]
-        )
-
-        v_diff = ionization_energy - electron_affinity
-        bde, bde_diff = self.calc_bde(self.molecule)
-
-        ea_range = (-0.5, 0.2)
-        ie_range = (0.5, 1.2)
-        v_range = (1, 1.7)
-        bde_range = (60, 80)
-
-        # This is a bit of a placeholder; but the range for spin is about 1/50th that
-        # of buried volume.
-        reward = (
-            (1 - max_spin) * 50
-            + spin_buried_vol
-            + 100
-            * (
-                self.windowed_loss(electron_affinity, ea_range)
-                + self.windowed_loss(ionization_energy, ie_range)
-                + self.windowed_loss(v_diff, v_range)
-                + self.windowed_loss(bde, bde_range)
-            )
-            / 4
-        )
-        # the addition of bde_diff was to help ensure that
-        # the stable radical had the lowest bde in the molecule
-        # + 25 / (1 + np.exp(-(bde_diff - 10)))
-
-        stats = {
-            "max_spin": max_spin,
-            "spin_buried_vol": spin_buried_vol,
-            "ionization_energy": ionization_energy,
-            "electron_affinity": electron_affinity,
-            "bde": bde,
-            "bde_diff": bde_diff,
-        }
-
-        stats = {key: str(val) for key, val in stats.items()}
-
-        return reward, stats
-
-    def calc_bde(self):
-        """calculate the X-H bde, and the difference to the next-weakest X-H bde in kcal/mol"""
-
-        bde_inputs = self.prepare_for_bde(self.molecule)
-        # model_inputs = self.bde_get_inputs(state.molecule)
-        model_inputs = self.bde_get_inputs(bde_inputs.mol_smiles)
-
-        pred_bdes = predict(self.bde_model, model_inputs)
-        pred_bdes = pred_bdes[0][0, :, 0].numpy()
-
-        bde_radical = pred_bdes[bde_inputs.bond_index]
-
-        if len(bde_inputs.other_h_bonds) == 0:
-            bde_diff = 30.0  # Just an arbitrary large number
-
-        else:
-            other_h_bdes = pred_bdes[bde_inputs.other_h_bonds]
-            bde_diff = (other_h_bdes - bde_radical).min()
-
-        return bde_radical, bde_diff
-
-    def prepare_for_bde(self, mol: rdkit.Chem.Mol):
-
-        radical_index = None
-        for i, atom in enumerate(mol.GetAtoms()):
-            if atom.GetNumRadicalElectrons() != 0:
-                assert radical_index == None
-                is_radical = True
-                radical_index = i
-
-                atom.SetNumExplicitHs(atom.GetNumExplicitHs() + 1)
-                atom.SetNumRadicalElectrons(0)
-                break
-
-        radical_rank = Chem.CanonicalRankAtoms(mol, includeChirality=True)[
-            radical_index
-        ]
-
-        mol_smiles = Chem.MolToSmiles(mol)
-        # TODO this line seems redundant
-        mol = Chem.MolFromSmiles(mol_smiles)
-
-        radical_index_reordered = list(
-            Chem.CanonicalRankAtoms(mol, includeChirality=True)
-        ).index(radical_rank)
-
-        molH = Chem.AddHs(mol)
-        for bond in molH.GetAtomWithIdx(radical_index_reordered).GetBonds():
-            if "H" in {bond.GetBeginAtom().GetSymbol(), bond.GetEndAtom().GetSymbol()}:
-                bond_index = bond.GetIdx()
-                break
-
-        h_bond_indices = [
-            bond.GetIdx()
-            for bond in filter(
-                lambda bond: (
-                    (bond.GetEndAtom().GetSymbol() == "H")
-                    | (bond.GetBeginAtom().GetSymbol() == "H")
-                ),
-                molH.GetBonds(),
-            )
-        ]
-
-        other_h_bonds = list(set(h_bond_indices) - {bond_index})
-
-        return pd.Series(
-            {
-                "mol_smiles": mol_smiles,
-                "radical_index_mol": radical_index_reordered,
-                "bond_index": bond_index,
-                "other_h_bonds": other_h_bonds,
-            }
-        )
-
-    def bde_get_inputs(self, mol_smiles):
-        """The BDE model was trained on a different set of data
-        so we need to use corresponding preprocessor here
-        """
-        inputs = bde_preprocessor.construct_feature_matrices(mol_smiles, train=False)
-        assert not (inputs["atom"] == 1).any() | (inputs["bond"] == 1).any()
-        return {key: tf.constant(np.expand_dims(val, 0)) for key, val in inputs.items()}
-
-    def windowed_loss(self, target: float, desired_range: Tuple[float, float]) -> float:
-        """Returns 0 if the molecule is in the middle of the desired range,
-        scaled loss otherwise."""
-
-        span = desired_range[1] - desired_range[0]
-
-        lower_lim = desired_range[0] + span / 6
-        upper_lim = desired_range[1] - span / 6
-
-        if target < lower_lim:
-            return max(1 - 3 * (abs(target - lower_lim) / span), 0)
-        elif target > upper_lim:
-            return max(1 - 3 * (abs(target - upper_lim) / span), 0)
-        else:
-            return 1
-
-    @tf.function(experimental_relax_shapes=True)
-    def predict(model: "tf.keras.Model", inputs):
-        return model.predict_step(inputs)
-
-    def get_policy_inputs(self) -> Dict:
-        return self.preprocessor(self.molecule)
-
-    def __setstate__(self, d):
-        super().__setstate__(d)
-        if d["_using_ray"]:
-            self.csv_writer = get_csv_logger(d["filename"])
-
-    def __getstate__(self):
-        data = super().__getstate__()
-        data["csv_writer"] = None
-        return data