diff --git a/INCHI-1-SRC/INCHI_API/libinchi/src/CMakeLists.txt b/INCHI-1-SRC/INCHI_API/libinchi/src/CMakeLists.txt
index 8fd3b273..45bae4c8 100644
--- a/INCHI-1-SRC/INCHI_API/libinchi/src/CMakeLists.txt
+++ b/INCHI-1-SRC/INCHI_API/libinchi/src/CMakeLists.txt
@@ -54,6 +54,8 @@ target_sources(libinchi PRIVATE
 	${P_IXA}/ixa_read_mol.c
 	${P_IXA}/ixa_status.c
 	${P_IXA}/ixa_status.h
+	${P_BASE}/atropisomers.h
+	${P_BASE}/atropisomers.c
 	${P_BASE}/bcf_s.h
 	${P_BASE}/bcf_s.c
 	${P_BASE}/extr_ct.h
@@ -127,6 +129,8 @@ target_sources(libinchi PRIVATE
 	${P_BASE}/permutation_util.c
 	${P_BASE}/readinch.c
 	${P_BASE}/readinch.h
+	${P_BASE}/ring_detection.c
+	${P_BASE}/ring_detection.h
 	${P_BASE}/runichi.c
 	${P_BASE}/runichi2.c
 	${P_BASE}/runichi3.c
diff --git a/INCHI-1-SRC/INCHI_BASE/src/atropisomers.c b/INCHI-1-SRC/INCHI_BASE/src/atropisomers.c
new file mode 100644
index 00000000..78cb9235
--- /dev/null
+++ b/INCHI-1-SRC/INCHI_BASE/src/atropisomers.c
@@ -0,0 +1,288 @@
+
+
+#include "inpdef.h"
+#include "ring_detection.h"
+#include "ichister.h"
+
+
+
+void find_atropisomeric_atoms_and_bonds_old(inp_ATOM* out_at,
+                                        int num_atoms,
+                                        RingSystems *ring_result,
+                                        ORIG_ATOM_DATA *orig_inp_data,
+                                        int *fused_atom_partner) {
+
+
+    for (int i = 0; i < num_atoms; i++) {
+
+        int atom_id1 = i;
+        const inp_ATOM atom_i = out_at[atom_id1];
+
+        int num_neighbors_i = atom_i.valence;
+
+        const AT_NUMB *neighbors = atom_i.neighbor;
+
+        if (num_neighbors_i == 3) {
+            for (int j = 0; j < num_neighbors_i; j++) {
+
+                int atom_id2 = neighbors[j];
+
+                if (atom_id1 >= atom_id2) {
+                    continue;
+                }
+
+                const inp_ATOM atom_j = out_at[atom_id2];
+
+                int num_neighbors_j = atom_j.valence;
+
+                if (num_neighbors_j == 3 &&
+                    atom_i.bond_stereo[j] == 0 &&
+                    atom_i.bond_type[j] == 1) {
+
+                    if (ring_result->atom_to_ring_mapping[atom_id1].ring_count > 0 ||
+                        ring_result->atom_to_ring_mapping[atom_id2].ring_count > 0) {
+
+                        int nof_wedge_bonds_i = 0;
+                        int has_double_bond_i = 0;
+                        for (int k = 0; k < num_neighbors_i; k++) {
+                            if (atom_i.bond_stereo[k] == 1 ||
+                                atom_i.bond_stereo[k] == 4 ||
+                                atom_i.bond_stereo[k] == 6) {
+                                nof_wedge_bonds_i++;
+                            }
+                            if (atom_i.bond_type[k] == 2) {
+                                has_double_bond_i = 1;
+                            }
+                        }
+                        int nof_wedge_bonds_j = 0;
+                        int has_double_bond_j = 0;
+                        for (int k = 0; k < num_neighbors_j; k++) {
+                            if (atom_j.bond_stereo[k] == 1 ||
+                                atom_j.bond_stereo[k] == 4 ||
+                                atom_j.bond_stereo[k] == 6) {
+                                nof_wedge_bonds_j++;
+                            }
+                            if (atom_j.bond_type[k] == 2) {
+                                has_double_bond_j = 1;
+                            }
+                        }
+
+                        if (nof_wedge_bonds_i > 0 ||
+                            nof_wedge_bonds_j > 0) {
+
+                            // if ((has_double_bond_i || has_double_bond_j) || 1==1) {
+                                if ((fused_atom_partner[atom_id1] != j &&
+                                     fused_atom_partner[atom_id2] != i) ||
+                                    (fused_atom_partner[atom_id1] == -1 ||
+                                     fused_atom_partner[atom_id2] == -1)) {
+
+                                    if (are_atoms_in_same_small_ring(out_at,
+                                                                     num_atoms,
+                                                                     ring_result,
+                                                                     atom_id1, atom_id2,
+                                                                     6) == 0) {
+                                        printf(">>> is atropisomer\n");
+                                        printf("infos: atom %d with atom %d; bond type %d; bond stereo %d\n",
+                                                atom_id1, atom_id2, atom_i.bond_type[j], atom_i.bond_stereo[j]);
+                                        // printf("atom type %d %d\n", atom_i.el_number, atom_j.el_number);
+                                        // printf("has double bond %d %d\n", has_double_bond_i, has_double_bond_j);
+                                        // printf("fused pivot atoms %d %d\n", fused_atom_partner[atom_id1], fused_atom_partner[atom_id2]);
+
+                                        //TODO set atoms with atropisomeric bonds in out_at
+                                        orig_inp_data->is_atropisomer = 1;
+                                    }
+                                }
+                            // }
+                        } else {
+                            // printf(">>> not atropisomer because no wedge bonds: atom %d with atom %d; bond type %d; bond stereo %d\n",
+                            //         atom_id1, atom_id2, atom_i.bond_type[j], atom_i.bond_stereo[j]);
+                        }
+
+                    }
+                }
+            }
+        }
+    }
+
+    for (int i = 0; i < ring_result->count; i++) {
+        const Ring *cur_ring = &ring_result->rings[i];
+        if (cur_ring->size >= 8) {
+            int count_single_bonds = 0;
+            int count_double_bonds = 0;
+            for (int j = 0; j < cur_ring->size; j++) {
+                int atom_id1 = cur_ring->atom_ids[j];
+                int atom_id2 = cur_ring->atom_ids[(j + 1) % cur_ring->size];
+                const inp_ATOM atom1 = out_at[atom_id1];
+                for (int k = 0; k < atom1.valence; k++) {
+                    if (atom1.neighbor[k] == atom_id2) {
+                        if (atom1.bond_type[k] == 1) {
+                            count_single_bonds++;
+                        } else if (atom1.bond_type[k] == 2) {
+                            count_double_bonds++;
+                        }
+                    }
+                }
+            }
+
+            if (cur_ring->is_fused_ring == 0) {
+                printf(">>> ring id %d size %d nof single bonds %d nof double bonds %d fused ring %d\n",
+                    cur_ring->id, cur_ring->size,
+                    count_single_bonds, count_double_bonds,
+                    cur_ring->is_fused_ring);
+            }
+        }
+    }
+}
+
+void find_atropisomeric_atoms_and_bonds(inp_ATOM* out_at,
+                                        int num_atoms,
+                                        RingSystems *ring_result,
+                                        ORIG_ATOM_DATA *orig_inp_data,
+                                        int *fused_atom_partner) {
+
+
+    for (int i = 0; i < num_atoms; i++) {
+
+        int atom_id1 = i;
+        const inp_ATOM atom_i = out_at[atom_id1];
+
+        int num_neighbors_i = atom_i.valence;
+
+        const AT_NUMB *neighbors = atom_i.neighbor;
+
+        double at_coord[4][3];
+        at_coord[0][0] = atom_i.x;
+        at_coord[0][1] = atom_i.y;
+        at_coord[0][2] = atom_i.z;
+
+        if (num_neighbors_i < 3) {
+            continue;
+        }
+
+        for (int j = 0; j < num_neighbors_i; j++) {
+            int score = 0;
+
+            int atom_id2 = neighbors[j];
+
+            if (atom_id1 >= atom_id2) {
+                continue;
+            }
+
+            const inp_ATOM atom_j = out_at[atom_id2];
+
+            int num_neighbors_j = atom_j.valence;
+
+            if (num_neighbors_j < 3) {
+                continue;
+            }
+
+            score += (num_neighbors_j == 3);
+
+            score += (atom_i.bond_stereo[j] == 0);
+            score -= ((atom_i.bond_stereo[j] == STEREO_SNGL_UP) ||
+                      (atom_i.bond_stereo[j] == STEREO_SNGL_EITHER) ||
+                      (atom_i.bond_stereo[j] == STEREO_SNGL_DOWN)) * 2;
+
+            score += (atom_i.bond_type[j] == 1);
+            score -= (atom_i.bond_type[j] != 1) * 2;
+
+            score += (ring_result->atom_to_ring_mapping[atom_id1].ring_count > 0) * 3;
+            score += (ring_result->atom_to_ring_mapping[atom_id2].ring_count > 0) * 3;
+
+
+            int nof_wedge_bonds_i = 0;
+            int has_double_bond_i = 0;
+            int coord_count = 1;
+            for (int k = 0; k < num_neighbors_i; k++) {
+                if (atom_i.bond_stereo[k] == 1 ||
+                    atom_i.bond_stereo[k] == 4 ||
+                    atom_i.bond_stereo[k] == 6) {
+                    nof_wedge_bonds_i++;
+                }
+                if (atom_i.bond_type[k] == 2) {
+                    has_double_bond_i = 1;
+                }
+                if (atom_id2 != atom_i.neighbor[k]) {
+                    if (coord_count <= 2) {
+                        at_coord[coord_count][0] = out_at[atom_i.neighbor[k]].x;
+                        at_coord[coord_count][1] = out_at[atom_i.neighbor[k]].y;
+                        at_coord[coord_count][2] = out_at[atom_i.neighbor[k]].z;
+                        coord_count++;
+                    }
+                }
+            }
+            int nof_wedge_bonds_j = 0;
+            int has_double_bond_j = 0;
+            for (int k = 0; k < num_neighbors_j; k++) {
+                if (atom_j.bond_stereo[k] == 1 ||
+                    atom_j.bond_stereo[k] == 4 ||
+                    atom_j.bond_stereo[k] == 6) {
+                    nof_wedge_bonds_j++;
+                }
+                if (atom_j.bond_type[k] == 2) {
+                    has_double_bond_j = 1;
+                }
+                if (atom_id1 != atom_j.neighbor[k]) {
+                    at_coord[3][0] = out_at[atom_j.neighbor[k]].x;
+                    at_coord[3][1] = out_at[atom_j.neighbor[k]].y;
+                    at_coord[3][2] = out_at[atom_j.neighbor[k]].z;
+                }
+            }
+
+            score += (nof_wedge_bonds_i > 0) * 4;
+            score += (nof_wedge_bonds_j > 0) * 4;
+
+            score -= (nof_wedge_bonds_i == 0) * 3;
+            score -= (nof_wedge_bonds_j == 0) * 3;
+
+            score += has_double_bond_i * 2;
+            score += has_double_bond_j * 2;
+
+            score += (fused_atom_partner[atom_id1] != j && fused_atom_partner[atom_id2] != i);
+            score += (fused_atom_partner[atom_id1] == -1 || fused_atom_partner[atom_id2] == -1);
+
+            int both_atoms_in_same_small_ring = are_atoms_in_same_small_ring(out_at,
+                                                                        num_atoms,
+                                                                        ring_result,
+                                                                        atom_id1, atom_id2,
+                                                                        6);
+
+            score += (both_atoms_in_same_small_ring == 0);
+
+            // printf("are atom in small ring? %d %d\n", atom_in_same_small_ring, (atom_in_same_small_ring == 1) * 10);
+            score -= (both_atoms_in_same_small_ring == 1) * 20;
+
+            int is_planar = are_4at_in_one_plane(at_coord, 0.03);
+
+            int is_atropisomer = 0;
+
+            if (score > 10) {
+                is_atropisomer = 1;
+            } else if (score > 9) {
+                if (is_planar == 0) {
+                    is_atropisomer = 1;
+                } else {
+                    // TODO are more tests/rules needed??
+                }
+            }
+
+            if (is_atropisomer == 1) {
+                printf(">>> FOUND atropisomer (higher score): atom id %2d atom id %2d  is planar %d  --> score %2d (%d)\n", atom_id1, atom_id2, is_planar, score, both_atoms_in_same_small_ring);
+                orig_inp_data->is_atropisomer = 1;
+
+                //TODO this rule is not enough for setting the flag
+                orig_inp_data->is_enantiomeric_atropisomer = ((nof_wedge_bonds_i > 0) && (nof_wedge_bonds_j > 0));
+
+                out_at[atom_id1].bAtropisomeric = 1;
+                out_at[atom_id2].bAtropisomeric = 1;
+            }
+
+            // printf(">>> is atropisomer\n");
+            // printf("infos: atom %d with atom %d; bond type %d; bond stereo %d\n",
+            //         atom_id1, atom_id2, atom_i.bond_type[j], atom_i.bond_stereo[j]);
+            // printf("atom type %d %d\n", atom_i.el_number, atom_j.el_number);
+            // printf("has double bond %d %d\n", has_double_bond_i, has_double_bond_j);
+            // printf("fused pivot atoms %d %d\n", fused_atom_partner[atom_id1], fused_atom_partner[atom_id2]);
+        }
+    }
+}
diff --git a/INCHI-1-SRC/INCHI_BASE/src/atropisomers.h b/INCHI-1-SRC/INCHI_BASE/src/atropisomers.h
new file mode 100644
index 00000000..db4eabc7
--- /dev/null
+++ b/INCHI-1-SRC/INCHI_BASE/src/atropisomers.h
@@ -0,0 +1,9 @@
+
+#include "inpdef.h"
+#include "ring_detection.h"
+
+void find_atropisomeric_atoms_and_bonds(inp_ATOM* out_at,
+                                        int num_atoms,
+                                        RingSystems *ring_result,
+                                        ORIG_ATOM_DATA *orig_inp_data,
+                                        int *fused_atom_partner);
diff --git a/INCHI-1-SRC/INCHI_BASE/src/ichidrp.h b/INCHI-1-SRC/INCHI_BASE/src/ichidrp.h
index 0d8e27ff..181ed4d2 100644
--- a/INCHI-1-SRC/INCHI_BASE/src/ichidrp.h
+++ b/INCHI-1-SRC/INCHI_BASE/src/ichidrp.h
@@ -189,7 +189,8 @@ typedef struct tagInputParms {
     int             bMolecularInorganics;       /* (@nnuk : Nauman Ullah Khan) :: Varaible for Molecular Inorganics parameter */
     int             bMolecularInorganicsReconnectedInChI;  /* (@nnuk : Nauman Ullah Khan) :: Custom flag to indicate reconnected InChI requirement */
 
-    int             bEnhancedStereo;
+    int             bEnhancedStereo;        /* v. 1.0?+ enable enhanced stereochemistry                             */
+    int             Atropisomers;           /* v. 1.0?+ enable atropisomeric stereochemistry                        */
 
     /* */
     INCHI_MODE      bTautFlags;
diff --git a/INCHI-1-SRC/INCHI_BASE/src/ichimake.c b/INCHI-1-SRC/INCHI_BASE/src/ichimake.c
index 0826571d..4fd5782d 100644
--- a/INCHI-1-SRC/INCHI_BASE/src/ichimake.c
+++ b/INCHI-1-SRC/INCHI_BASE/src/ichimake.c
@@ -54,6 +54,9 @@
 
 #include "bcf_s.h"
 
+#include "atropisomers.h"
+#include "ring_detection.h"
+
 /*
     Local functions
 */
@@ -3901,6 +3904,39 @@ int  Create_INChI(CANON_GLOBALS* pCG,
     /*fix_odd_things( num_atoms, out_at );*/
 #if ( FIND_RING_SYSTEMS == 1 )
     MarkRingSystemsInp(out_at, num_atoms, 0);
+
+    orig_inp_data->is_atropisomer = 0;
+    orig_inp_data->is_enantiomeric_atropisomer = 0;
+    if (ip->Atropisomers) {
+        RingSystems *ring_result = find_rings(out_at, num_atoms);
+
+        // print_ring_result(ring_result);
+        int fused_atom_partner[num_atoms];
+        for (i = 0; i < num_atoms; i++) {
+            // out_at[i].fused_partner_atom_id = -1;
+            fused_atom_partner[i] = -1;
+        }
+        for (i = 0; i < num_atoms; i++) {
+            for (int j = i + 1; j < num_atoms; j++) {
+                if(is_fused_ring_pivot(ring_result, out_at, i, j)) {
+                    fused_atom_partner[i] = j;
+                    fused_atom_partner[j] = i;
+                }
+            }
+        }
+
+        find_atropisomeric_atoms_and_bonds(out_at, num_atoms, ring_result, orig_inp_data, fused_atom_partner);
+
+        //map values to orig_inp_data
+        if (orig_inp_data->is_atropisomer) {
+            for (i = 0; i < num_atoms; i++) {
+                orig_inp_data->at[i].bAtropisomeric = out_at[i].bAtropisomeric;
+            }
+        }
+
+        free_ring_system(ring_result);
+    }
+
 #endif
     /*  duplicate the preprocessed structure so that all supplied out_norm_data[]->at buffers are filled */
     if (out_at != out_norm_data[TAUT_YES]->at && out_norm_data[TAUT_YES]->at)
diff --git a/INCHI-1-SRC/INCHI_BASE/src/ichiparm.c b/INCHI-1-SRC/INCHI_BASE/src/ichiparm.c
index a988a17b..16f24c04 100644
--- a/INCHI-1-SRC/INCHI_BASE/src/ichiparm.c
+++ b/INCHI-1-SRC/INCHI_BASE/src/ichiparm.c
@@ -124,7 +124,8 @@ int set_common_options_by_parg(const char* pArg,
     int* pbMergeHash,
     int* pbHideInChI,
     int* pbMolecularInorganics,     /* @nnuk */
-    int* pbEnhancedStereochemistry);
+    int* pbEnhancedStereochemistry,
+    int* pbAtropisomers);
 
 
 /****************************************************************************
@@ -169,7 +170,8 @@ int set_common_options_by_parg(const char* pArg,
     int* pbMergeHash,
     int* pbHideInChI,
     int* pbMolecularInorganics,     /*@nnuk*/
-    int* pbEnhancedStereochemistry
+    int* pbEnhancedStereochemistry,
+    int* pbAtropisomers
 )
 {
     int got = 0;
@@ -275,6 +277,11 @@ int set_common_options_by_parg(const char* pArg,
         *pbEnhancedStereochemistry = 1;
         got = 1;
     }
+    else if (!inchi_stricmp(pArg, "Atropisomers"))
+    {
+        *pbAtropisomers = 1;
+        got = 1;
+    }
 
 #ifndef USE_STDINCHI_API
     /* These options DO TURN OFF Std flag   */
@@ -664,6 +671,7 @@ int ReadCommandLineParms(int argc,
     int bUnchargedAcidTaut = (CHARGED_SALTS_ONLY == 0);
     int bMergeSaltTGroups = (DISCONNECT_SALTS == 1);
     int bEnhancedStereochemistry = 0;
+    int bAtropisomers = 0;
 #if ( MIN_SB_RING_SIZE > 0 )
     int nMinDbRinSize = MIN_SB_RING_SIZE, mdbr = 0;
 #endif
@@ -816,7 +824,7 @@ int ReadCommandLineParms(int argc,
                 &bLargeMolecules, &bPolymers,
                 &bFoldPolymerSRU, &bFrameShiftScheme,
                 &bStereoAtZz, &bNPZz,
-                &bNoWarnings, &bMergeHash, &bHideInChI, &bMolecularInorganics, &bEnhancedStereochemistry);
+                &bNoWarnings, &bMergeHash, &bHideInChI, &bMolecularInorganics, &bEnhancedStereochemistry, &bAtropisomers);
             if (got)
             {
                 ;
@@ -1264,7 +1272,7 @@ int ReadCommandLineParms(int argc,
                 &bLargeMolecules, &bPolymers,
                 &bFoldPolymerSRU, &bFrameShiftScheme,
                 &bStereoAtZz, &bNPZz,
-                &bNoWarnings, &bMergeHash, &bHideInChI, &bMolecularInorganics, &bEnhancedStereochemistry);
+                &bNoWarnings, &bMergeHash, &bHideInChI, &bMolecularInorganics, &bEnhancedStereochemistry, &bAtropisomers);
 
             if ( got )
             {
@@ -2143,6 +2151,8 @@ int ReadCommandLineParms(int argc,
 
     ip->bEnhancedStereo = bEnhancedStereochemistry;
 
+    ip->Atropisomers = bAtropisomers;
+
     return 0;
 }
 
diff --git a/INCHI-1-SRC/INCHI_BASE/src/ichiprt1.c b/INCHI-1-SRC/INCHI_BASE/src/ichiprt1.c
index 1ff39c8f..5f37285d 100644
--- a/INCHI-1-SRC/INCHI_BASE/src/ichiprt1.c
+++ b/INCHI-1-SRC/INCHI_BASE/src/ichiprt1.c
@@ -1619,6 +1619,14 @@ int OutputINChI1( CANON_GLOBALS *pCG,
                     }
                 }
 
+                if (ip->Atropisomers)
+                {
+                    if (set_Atropisomer_t_m_layers(orig_inp_data, pINChI, pINChI_Aux)) {
+                        io.sDifSegs[io.nCurINChISegment][DIFS_t_SATOMS] = DIFV_OUTPUT_FILL_T;
+                        io.sDifSegs[io.nCurINChISegment][DIFS_m_SP3INV] = DIFV_OUTPUT_FILL_T;
+                    }
+                }
+
                 if (ip->bEnhancedStereo)
                 {
                     set_EnhancedStereo_t_m_layers(orig_inp_data, pINChI, pINChI_Aux);
@@ -1714,6 +1722,10 @@ int OutputINChI1( CANON_GLOBALS *pCG,
         {
             is_beta = 1;
         }
+        else if (ip->Atropisomers)
+        {
+            is_beta = 1;
+        }
 
         OutputINCHI_VersionAndKind(out_file, strbuf, bINChIOutputOptions, is_beta, pLF, pTAB);
     }
diff --git a/INCHI-1-SRC/INCHI_BASE/src/ichister.c b/INCHI-1-SRC/INCHI_BASE/src/ichister.c
index 2adfd55f..1c58830b 100644
--- a/INCHI-1-SRC/INCHI_BASE/src/ichister.c
+++ b/INCHI-1-SRC/INCHI_BASE/src/ichister.c
@@ -106,7 +106,7 @@ static int CompDble( const void *a1, const void *a2, void * );
 static int Get2DTetrahedralAmbiguity( CANON_GLOBALS *pCG, double at_coord[][3], int bAddExplicitNeighbor, int bFix2DstereoBorderCase, double vMinAngle );
 static double triple_prod_and_min_abs_sine2( double at_coord[][3], double central_at_coord[], int bAddedExplicitNeighbor,
                                             double *min_sine, int *bAmbiguous, double vMinSine );
-static int are_4at_in_one_plane( double at_coord[][3], double min_sine );
+// static int are_4at_in_one_plane( double at_coord[][3], double min_sine );
 static int bInpAtomHasRequirdNeigh( inp_ATOM *at, int cur_at, int RequirdNeighType, int NumDbleBonds, int bStereoAtZz );
 static int bIsSuitableHeteroInpAtom( inp_ATOM  *at );
 static int bIsOxide( inp_ATOM  *at, int cur_at );
@@ -2190,7 +2190,7 @@ int half_stereo_bond_parity( inp_ATOM *at,
     {
         for (k = 0; k < 3; k++)
         {
-            at_coord[j][k] = 0; 
+            at_coord[j][k] = 0;
         }
     }
 
diff --git a/INCHI-1-SRC/INCHI_BASE/src/ichister.h b/INCHI-1-SRC/INCHI_BASE/src/ichister.h
index 4731cbb0..12772625 100644
--- a/INCHI-1-SRC/INCHI_BASE/src/ichister.h
+++ b/INCHI-1-SRC/INCHI_BASE/src/ichister.h
@@ -56,9 +56,11 @@ extern "C" {
     int bCanAtomBeMiddleAllene( char *elname, S_CHAR charge, S_CHAR radical );
     int bAtomHasValence3( char *elname, S_CHAR charge, S_CHAR radical );
 
-    double dot_prod3(const double a[], const double b[]); 
+    double dot_prod3(const double a[], const double b[]);
     void* cross_prod3(const double a[], const double b[], double result[]);
 
+    int are_4at_in_one_plane( double at_coord[][3], double min_sine );
+
     struct tagCANON_GLOBALS;
     int set_stereo_parity( struct tagCANON_GLOBALS *pCG,
                            inp_ATOM* at,
diff --git a/INCHI-1-SRC/INCHI_BASE/src/inpdef.h b/INCHI-1-SRC/INCHI_BASE/src/inpdef.h
index 2981528e..b0a78af8 100644
--- a/INCHI-1-SRC/INCHI_BASE/src/inpdef.h
+++ b/INCHI-1-SRC/INCHI_BASE/src/inpdef.h
@@ -184,6 +184,8 @@ typedef struct tagInputAtom
     S_CHAR sb_parity[MAX_NUM_STEREO_BONDS];
     AT_NUMB sn_orig_at_num[MAX_NUM_STEREO_BONDS]; /* orig. at number of sn_ord[] neighbors        */
 
+    AT_NUMB bAtropisomeric; /* flag indicating if the atom is part of an atropisomeric bond */
+
 #if (FIND_RING_SYSTEMS == 1)
     S_CHAR bCutVertex;
     AT_NUMB nRingSystem;
@@ -459,7 +461,11 @@ typedef struct tagOrigAtom
     OAD_Polymer *polymer;
     OAD_V3000 *v3000;
     int valid_polymer;
-    int n_zy; /* number of non-polymeric pseudoatoms (Zy)             */
+    int n_zy;               /* number of non-polymeric pseudoatoms (Zy)             */
+
+    int is_atropisomer;     /* flag indicating whether the structure is an atropisomer; it is set to 1 if the structure has been identified as an atropisomer during input processing, and 0 otherwise */
+
+    int is_enantiomeric_atropisomer;
 
 } ORIG_ATOM_DATA;
 
diff --git a/INCHI-1-SRC/INCHI_BASE/src/ring_detection.c b/INCHI-1-SRC/INCHI_BASE/src/ring_detection.c
new file mode 100644
index 00000000..eccc2af5
--- /dev/null
+++ b/INCHI-1-SRC/INCHI_BASE/src/ring_detection.c
@@ -0,0 +1,512 @@
+
+#include "mode.h"
+#include "inpdef.h"
+
+#include "ring_detection.h"
+
+
+int is_subset(Ring* child,
+              Ring* potential_parent) {
+
+    if (child == NULL || potential_parent == NULL) {
+        return 0;
+    }
+
+    if (child->atom_ids == NULL || potential_parent->atom_ids == NULL) {
+        return 0;
+    }
+
+
+    if (child->size >= potential_parent->size) {
+        return 0;
+    }
+
+    for (int i = 0; i < child->size; i++) {
+        int found = 0;
+        for (int j = 0; j < potential_parent->size; j++) {
+            if (child->atom_ids[i] == potential_parent->atom_ids[j]) {
+                found = 1;
+                break;
+            }
+        }
+        if (!found) {
+            return 0;
+        }
+    }
+    return 1;
+}
+
+void determine_ring_hierarchy(RingSystems* rs) {
+
+    if (rs == NULL) {
+        return;
+    }
+
+    if (rs->rings == NULL) {
+        return;
+    }
+
+    for (int i = 0; i < rs->count; i++) {
+        rs->rings[i].parent_id = -1;
+
+        int smallest_parent_size = 1e6;
+
+        for (int j = 0; j < rs->count; j++) {
+            if (i == j) {
+                continue;
+            }
+
+            if (is_subset(&rs->rings[i], &rs->rings[j])) {
+                rs->rings[i].parent_id = rs->rings[j].id;
+
+                rs->rings[j].child_ids = (int*)inchi_realloc(rs->rings[j].child_ids, (rs->rings[j].child_count + 1) * sizeof(int));
+                rs->rings[j].child_ids[rs->rings[j].child_count] = rs->rings[i].id;
+                rs->rings[j].child_count++;
+            }
+        }
+    }
+}
+
+int get_ring_atom_overlap(const Ring *r1, const Ring *r2) {
+    int overlap = 0;
+
+    if (r1 == NULL || r2 == NULL) {
+        return overlap;
+    }
+
+    if (r1->atom_ids == NULL || r2->atom_ids == NULL) {
+        return overlap;
+    }
+
+    for (int i = 0; i < r1->size; i++) {
+        for (int j = 0; j < r2->size; j++) {
+            if (r1->atom_ids[i] == r2->atom_ids[j]) {
+                overlap++;
+            }
+        }
+    }
+    return overlap;
+}
+
+int get_number_of_overlapping_rings(const Ring *r1, const Ring *r2) {
+
+    int count = 0;
+
+    if (r1 == NULL || r2 == NULL) {
+        return count;
+    }
+
+    if (r1->child_ids == NULL || r2->child_ids == NULL) {
+        return count;
+    }
+
+    for (int i = 0; i < r1->child_count; i++) {
+        for (int j = 0; j < r2->child_count; j++) {
+            if (r1->child_ids[i] == r2->child_ids[j]) {
+                count++;
+            }
+        }
+    }
+    return count;
+}
+
+int get_number_of_atomic_rings_from_atom(const RingSystems *rs,
+                                         int atom_id) {
+
+    if (rs == NULL) {
+        return 0;
+    }
+
+    if (rs->rings == NULL) {
+        return 0;
+    }
+
+    if (atom_id < 0) {
+        return 0;
+    }
+
+    int count = 0;
+    for (int i = 0; i < rs->count; i++) {
+        const Ring *cur_ring = &rs->rings[i];
+        if (cur_ring->child_count == 0) {
+            for (int j = 0; j < cur_ring->size; j++) {
+                if (cur_ring->atom_ids[j] == atom_id) {
+                    count++;
+                }
+            }
+        }
+    }
+    return count;
+}
+
+int is_atom_in_ring(const Ring *r, int atom_id) {
+
+    if (r == NULL) {
+        return 0;
+    }
+
+    if (r->atom_ids == NULL) {
+        return 0;
+    }
+
+    for (int i = 0; i < r->size; i++) {
+        if (r->atom_ids[i] == atom_id) {
+            return 1;
+        }
+    }
+    return 0;
+}
+
+int are_atoms_in_same_small_ring(const inp_ATOM* atoms,
+                                 int num_atoms,
+                                 const RingSystems *rs,
+                                 int atom_id1, int atom_id2,
+                                 int max_ring_size) {
+
+    if (atoms == NULL) {
+        return 0;
+    }
+
+    if (rs == NULL) {
+        return 0;
+    }
+
+    if (rs->atom_to_ring_mapping == NULL) {
+        return 0;
+    }
+
+    if (atom_id1 >= num_atoms || atom_id2 >= num_atoms) {
+        return 0;
+    }
+
+    const inp_ATOM atom1 = atoms[atom_id1];
+    const inp_ATOM atom2 = atoms[atom_id2];
+
+    for (int i = 0; i < rs->atom_to_ring_mapping[atom_id1].ring_count; i++) {
+        int ring_id1 = rs->atom_to_ring_mapping[atom_id1].ring_ids[i];
+        if (rs->rings[ring_id1].size <= max_ring_size) {
+            for (int j = 0; j < rs->atom_to_ring_mapping[atom_id2].ring_count; j++) {
+                int ring_id2 = rs->atom_to_ring_mapping[atom_id2].ring_ids[j];
+                if (ring_id1 == ring_id2) {
+                    return 1;
+                }
+            }
+        }
+    }
+    return 0;
+}
+
+void print_ring(const Ring *r) {
+
+    if (r == NULL) {
+        return;
+    }
+
+    printf("Ring ID: %d, Size: %d, nof fused ring %d, parent %d, Atoms: ",
+        r->id, r->size, r->nof_atomic_rings, r->parent_id);
+    for (int i = 0; i < r->size; i++) {
+        printf("%d ", r->atom_ids[i]);
+    }
+    printf("\n");
+    printf("  Child Ring IDs: ");
+    for(int i = 0; i < r->child_count; i++) {
+        printf(" %d ", r->child_ids[i]);
+    }
+    printf("\n");
+}
+
+void print_ring_result(const RingSystems *rs) {
+
+    if (rs == NULL) {
+        return;
+    }
+
+    printf("Number of rings: %d\n", rs->count);
+
+    for (int i = 0; i < rs->count; i++) {
+        const Ring *r = &rs->rings[i];
+        print_ring(r);
+    }
+}
+
+void free_ring_system(RingSystems *rs) {
+
+    if (rs == NULL) {
+        return;
+    }
+
+    for (int i = 0; i < rs->count; i++) {
+        inchi_free(rs->rings[i].atom_ids);
+        inchi_free(rs->rings[i].child_ids);
+    }
+    inchi_free(rs->rings);
+
+    for (int i = 0; i < rs->num_atoms; i++) {
+        inchi_free(rs->atom_to_ring_mapping[i].ring_ids);
+    }
+    inchi_free(rs->atom_to_ring_mapping);
+    inchi_free(rs);
+}
+
+int sub_ring_counter(RingSystems* rs, const Ring *r, int *ring_counter) {
+    if (r->child_count == 0) {
+        ring_counter[r->id] = 1;
+    } else {
+        for (int i = 0; i < r->child_count; i++) {
+            sub_ring_counter(rs, &rs->rings[r->child_ids[i]], ring_counter);
+        }
+    }
+}
+
+void determine_fused_rings(RingSystems* rs) {
+
+    if (rs == NULL) {
+        return;
+    }
+
+    if (rs->rings == NULL) {
+        return;
+    }
+
+    for (int i = 0; i < rs->count; i++) {
+        Ring *cur_ring = &rs->rings[i];
+
+        int ring_counter[rs->count];
+        for (int j = 0; j < rs->count; j++) {
+            ring_counter[j] = 0;
+        }
+        sub_ring_counter(rs, cur_ring, ring_counter);
+
+        int count = 0;
+        for (int j = 0; j < rs->count; j++) {
+            if (ring_counter[j] > 0) {
+                count++;
+            }
+        }
+
+        cur_ring->nof_atomic_rings = count;
+    }
+}
+
+void *create_new_ring(RingSystems *rs,
+                      inp_ATOM *atoms,
+                      int *path,
+                      int path_len) {
+
+
+    rs->rings = (Ring*)inchi_realloc(rs->rings, (rs->count + 1) * sizeof(Ring));
+
+    Ring *r = &rs->rings[rs->count];
+
+    r->id = rs->count;
+    r->size = path_len;
+    r->parent_id = -1;
+    r->child_count = 0;
+    r->child_ids = NULL;
+    r->nof_atomic_rings = 0;
+    r->is_fused_ring = 0;
+    r->atom_ids = (int*)inchi_calloc(path_len, sizeof(int));
+    for (int i = 0; i < path_len; i++) {
+        r->atom_ids[i] = path[i];
+
+        rs->atom_to_ring_mapping[path[i]].atom_id = path[i];
+        rs->atom_to_ring_mapping[path[i]].ring_ids = (int*)inchi_realloc(rs->atom_to_ring_mapping[path[i]].ring_ids,
+            (rs->atom_to_ring_mapping[path[i]].ring_count + 1) * sizeof(int));
+        rs->atom_to_ring_mapping[path[i]].ring_ids[rs->atom_to_ring_mapping[path[i]].ring_count] = r->id;
+        rs->atom_to_ring_mapping[path[i]].ring_count++;
+
+        inp_ATOM atom = atoms[path[i]];
+        for (int j = i + 1; j < path_len; j++) {
+            // prev, i, next
+            int prev_atom_id = path[i - 1 < 0 ? path_len - 1 : i - 1];
+            int cur_atom_id = path[i];
+            int next_atom_id = path[i + 1 >= path_len ? 0 : i + 1];
+            int other_atom_id = path[j];
+            for (int k = 0; k < atom.valence; k++) {
+                if (atom.neighbor[k] == prev_atom_id || atom.neighbor[k] == next_atom_id) {
+                    continue;
+                } else if (atom.neighbor[k] == other_atom_id)
+                {
+                    r->is_fused_ring = 1;
+                }
+            }
+        }
+    }
+
+    rs->rings[rs->count] = *r;
+    rs->count++;
+}
+
+int is_new_ring(RingSystems *rs,
+                int *path,
+                int path_len) {
+
+    for (int i = 0; i < rs->count; ++i) {
+        if (rs->rings[i].size != path_len) continue;
+        int match = 1;
+        for (int j = 0; j < path_len; ++j) {
+            int found = 0;
+            for (int k = 0; k < path_len; ++k) {
+                if (rs->rings[i].atom_ids[k] == path[j]) {
+                    found = 1;
+                    break;
+                }
+            }
+            if (!found) {
+                match = 0;
+                break;
+            }
+        }
+        if (match) return 0;
+    }
+    return 1;
+}
+
+void dfs(RingSystems *rs,
+         inp_ATOM* atoms,
+         int **adj,
+         int num_atoms,
+         int start,
+         int curr,
+         int *visited,
+         int *path,
+         int path_len) {
+
+    visited[curr] = 1;
+    path[path_len] = curr;
+    path_len++;
+
+    for (int i = 0; i < num_atoms; ++i) {
+        if (adj[curr][i]) {
+            if (i == start && path_len > 2) {
+                if (is_new_ring(rs, path, path_len)) {
+
+                    create_new_ring(rs, atoms, path, path_len);
+
+                }
+            } else if (!visited[i]) {
+                // dfs(start, i, visited, path, path_len);
+                dfs(rs, atoms, adj, num_atoms, start, i, visited, path, path_len);
+            }
+        }
+    }
+    visited[curr] = 0;
+}
+
+int is_fused_ring_pivot(const RingSystems *rs,
+                        const inp_ATOM * atoms,
+                        int atom_id1, int atom_id2) {
+
+    if (atoms == NULL || rs == NULL || atom_id1 < 0 || atom_id2 < 0) {
+        return 0; // Invalid input
+    }
+
+    int are_neighbours = 0;
+
+    const inp_ATOM *atom1 = &atoms[atom_id1];
+    const inp_ATOM *atom2 = &atoms[atom_id2];
+
+    if (atom1 == NULL || atom2 == NULL) {
+        return 0; // Invalid input
+    }
+
+    if (atom1->valence <= 2 || atom2->valence <= 2) {
+        return 0;
+    }
+
+    for (int i = 0; i < atom1->valence; i++) {
+        if (atom1->neighbor[i] == atom_id2) {
+            are_neighbours = 1;
+            break;
+        }
+    }
+    if (get_number_of_atomic_rings_from_atom(rs, atom_id1) < 2 &&
+        get_number_of_atomic_rings_from_atom(rs, atom_id2) < 2) {
+        return 0;
+    }
+
+    if (are_neighbours) {
+        for (int i = 0; i < rs->count; i++) {
+            const Ring *r = &rs->rings[i];
+            int found_atom1 = 0;
+            int found_atom2 = 0;
+            for (int j = 0; j < r->size; j++) {
+                if (r->atom_ids[j] == atom_id1) {
+                    found_atom1 = 1;
+                }
+                if (r->atom_ids[j] == atom_id2) {
+                    found_atom2 = 1;
+                }
+            }
+            if (found_atom1 && found_atom2) {
+                if (r->nof_atomic_rings == 2) {
+                    // printf("atom1 %d atom2 %d ring id %d nof atomic rings %d\n",
+                    //     atom_id1, atom_id2, r->id, r->nof_atomic_rings);
+                    // print_ring(r);
+                    int count = 0;
+                    for (int j = 0; j < r->child_count; j++) {
+                        const Ring *child_ring = &rs->rings[r->child_ids[j]];
+                        if (is_atom_in_ring(child_ring, atom_id1) && is_atom_in_ring(child_ring, atom_id2)) {
+                            count++;
+                        }
+                    }
+                    if (count == r->child_count) {
+                        // printf("atom1 %d atom2 %d ring id %d nof atomic rings %d\n",
+                        //     atom_id1, atom_id2, r->id, r->nof_atomic_rings);
+                        // print_ring(r);
+                        // printf(">>> Found pivot atom pair: %d, %d\n", atom_id1, atom_id2);
+                        return 1;
+                    }
+                }
+            }
+        }
+    }
+
+    return 0;
+}
+
+RingSystems *find_rings(inp_ATOM* atoms,
+                        int num_atoms) {
+
+    if (atoms == NULL || num_atoms <= 0) {
+        return NULL;
+    }
+
+    RingSystems *rs = (RingSystems*)inchi_calloc(1, sizeof(RingSystems));
+    rs->rings = NULL;
+    rs->count = 0;
+    rs->num_atoms = num_atoms;
+    rs->atom_to_ring_mapping = (Atom2RingMapping*)inchi_calloc(num_atoms, sizeof(Atom2RingMapping));
+
+    int visited[num_atoms];
+    int path[num_atoms];
+    int **adj = (int**)inchi_calloc(num_atoms, sizeof(int*));
+
+    for (int i = 0; i < num_atoms; ++i) {
+        adj[i] = (int*)inchi_calloc(num_atoms, sizeof(int));
+        visited[i] = 0;
+        path[i] = -1;
+
+        const inp_ATOM *atom_i = &atoms[i];
+        for (int j = 0; j < atom_i->valence; j++) {
+            int neighbor = atom_i->neighbor[j];
+            adj[i][neighbor] = 1;
+        }
+    }
+
+    for (int i = 0; i < num_atoms; ++i) {
+        dfs(rs, atoms, adj, num_atoms, i, i, visited, path, 0);
+    }
+
+    determine_ring_hierarchy(rs);
+    determine_fused_rings(rs);
+
+    for (int i = 0; i < num_atoms; ++i) {
+        inchi_free(adj[i]);
+    }
+    inchi_free(adj);
+
+    return rs;
+}
+
+
diff --git a/INCHI-1-SRC/INCHI_BASE/src/ring_detection.h b/INCHI-1-SRC/INCHI_BASE/src/ring_detection.h
new file mode 100644
index 00000000..f965baf2
--- /dev/null
+++ b/INCHI-1-SRC/INCHI_BASE/src/ring_detection.h
@@ -0,0 +1,48 @@
+
+#ifndef _RING_DETECTION_H_
+#define _RING_DETECTION_H_
+
+#define RS_MAX_RINGS_PER_ATOM 30
+
+typedef struct Ring {
+    int id;
+    int *atom_ids;
+    int size;
+    int nof_atomic_rings;
+    int parent_id; // Added: ID of the larger ring containing this one
+    int *child_ids;
+    int child_count;
+    int is_fused_ring;
+} Ring;
+
+typedef struct Atom2RingMapping {
+    int atom_id;
+    int *ring_ids;
+    int ring_count;
+} Atom2RingMapping;
+
+typedef struct {
+    Ring* rings;
+    int count;
+    Atom2RingMapping* atom_to_ring_mapping;
+    int num_atoms;
+} RingSystems;
+
+RingSystems *find_rings(inp_ATOM* atoms, int num_atoms);
+
+int is_fused_ring_pivot(const RingSystems *rs,
+                        const inp_ATOM * atoms,
+                        int atom_id1, int atom_id2);
+
+void print_ring_result(const RingSystems *rs);
+
+void free_ring_system(RingSystems *rs);
+
+int are_atoms_in_same_small_ring(const inp_ATOM* atoms,
+                                 int num_atoms,
+                                 const RingSystems *rs,
+                                 int atom_id1, int atom_id2,
+                                 int max_ring_size);
+
+
+#endif
diff --git a/INCHI-1-SRC/INCHI_BASE/src/runichi3.c b/INCHI-1-SRC/INCHI_BASE/src/runichi3.c
index fec395e5..89f8d33d 100644
--- a/INCHI-1-SRC/INCHI_BASE/src/runichi3.c
+++ b/INCHI-1-SRC/INCHI_BASE/src/runichi3.c
@@ -1538,7 +1538,7 @@ int OAD_ValidatePolymerAndPseudoElementData(ORIG_ATOM_DATA* orig_at_data,
 
     /* Assign polymer type and subunits type and check polymer data for consistency */
     /* djb-rwth: addressing coverity ID #499497 -- TREAT_ERR properly used in all cases */
-    
+
     orig_at_data->valid_polymer = 0;
     if ( treat_polymers && pd )
     {
@@ -4433,7 +4433,7 @@ void OAD_ValidateAndSortOutPseudoElementAtoms(ORIG_ATOM_DATA* orig_at_data,
                 TREAT_ERR(*err, (70 + 5), "Invalid element(s):");
             TREAT_ERR(*err, (70 + 5), orig_at_data->at[k].elname);
             continue;
-#endif 
+#endif
         }
         is_star = !strcmp(orig_at_data->at[k].elname, "*");
         if ( !is_star )
@@ -4527,4 +4527,4 @@ int Inp_Atom_GetBondType(inp_ATOM* at, int iatom1, int iatom2)
     }
 
     return -1;
-}
\ No newline at end of file
+}
diff --git a/INCHI-1-SRC/INCHI_BASE/src/strutil.c b/INCHI-1-SRC/INCHI_BASE/src/strutil.c
index 753c5450..d4f01735 100644
--- a/INCHI-1-SRC/INCHI_BASE/src/strutil.c
+++ b/INCHI-1-SRC/INCHI_BASE/src/strutil.c
@@ -7102,6 +7102,109 @@ int invert_parities(const INChI *inchi,
     return 0;
 }
 
+int cmp_AT_NUMB(const void *a1, const void *a2)
+{
+    AT_NUMB n1 = *(const AT_NUMB *)a1;
+    AT_NUMB n2 = *(const AT_NUMB *)a2;
+
+    return (int)n1 - (int)n2;
+}
+
+/**
+ * @brief Set t- and m-layers object for atropisomer stereochemistry
+ *
+ * @param orig_inp_data Pointer to original input atom data
+ * @param inchi Pointer to INChI structure
+ * @param aux Pointer to INChI auxiliary data
+ * @return int
+ */
+int set_Atropisomer_t_m_layers( const ORIG_ATOM_DATA *orig_inp_data,
+                                const INChI *inchi,
+                                const INChI_Aux *aux)
+{
+    int ret = 0;
+
+    if (orig_inp_data == NULL)
+    {
+        return ret;
+    }
+
+    if (inchi == NULL || aux == NULL)
+    {
+        return ret;
+    }
+
+    if (aux->nOrigAtNosInCanonOrd == NULL ||
+        aux->nNumberOfAtoms <= 0) {
+        return ret;
+    }
+
+    //TODO
+    // - t layer parities for atropisomers
+    //    -> t-parity[atom] = 1 (-)
+    //    -> should parity be set to (+) ???
+    // - m layer for atropisomers
+    //    -> enantiomeric atropisomers: m1 (inchi->Stereo->nCompInv2Abs = -1; //m1) (are mirror images)
+    //    -> diastereomeric atropisomers: m0 (inchi->Stereo->nCompInv2Abs = 1; //m0) ???
+    //        -> rules?
+
+    if (orig_inp_data->is_atropisomer) {
+        // printf(">>>>> TODO set t- and m-layers for atropisomers\n");
+
+        for (int i = 0; i < orig_inp_data->num_inp_atoms; i++) {
+            if (orig_inp_data->at[i].bAtropisomeric) {
+
+                // printf("atom id %d, is_atropisomer %d\n", i + 1, orig_inp_data->at[i].bAtropisomeric);
+
+                AT_NUMB canon_atom_num = (AT_NUMB)get_canonical_atom_number(aux, i + 1);
+                int parity_idx = get_parity_idx_from_canonical_atom_number(canon_atom_num,
+                                                                           inchi->Stereo->nNumber,
+                                                                           inchi->Stereo->nNumberOfStereoCenters);
+                if (parity_idx == -1) {
+                    parity_idx = inchi->Stereo->nNumberOfStereoCenters;
+                    inchi->Stereo->nNumberOfStereoCenters++;
+                }
+                inchi->Stereo->nNumber[parity_idx] = canon_atom_num;
+
+                inchi->Stereo->t_parity[parity_idx] = 1;
+
+                ret = 1;
+            }
+        }
+
+        for (int i = 0; i < inchi->Stereo->nNumberOfStereoCenters; i++) {
+            int min_idx = i;
+            for (int j = i + 1; j < inchi->Stereo->nNumberOfStereoCenters; j++) {
+                if (inchi->Stereo->nNumber[j] < inchi->Stereo->nNumber[min_idx]) {
+                    min_idx = j;
+                }
+            }
+            if (min_idx != i) {
+                // Swap nNumber
+                int tmp_num = inchi->Stereo->nNumber[i];
+                inchi->Stereo->nNumber[i] = inchi->Stereo->nNumber[min_idx];
+                inchi->Stereo->nNumber[min_idx] = tmp_num;
+                // Swap t_parity to keep association
+                int tmp_parity = inchi->Stereo->t_parity[i];
+                inchi->Stereo->t_parity[i] = inchi->Stereo->t_parity[min_idx];
+                inchi->Stereo->t_parity[min_idx] = tmp_parity;
+            }
+        }
+
+        if (ret == 1) {
+            if (orig_inp_data->is_enantiomeric_atropisomer == 1) {
+                inchi->Stereo->nCompInv2Abs = 1; //m1
+            } else {
+                inchi->Stereo->nCompInv2Abs = -1;
+            }
+
+        }
+    }
+
+
+    return ret;
+}
+
 /**
  * @brief Set the enhanced stereochemistry information for t- and m-layers
  *
diff --git a/INCHI-1-SRC/INCHI_BASE/src/strutil.h b/INCHI-1-SRC/INCHI_BASE/src/strutil.h
index 57e2c4ab..b6394589 100644
--- a/INCHI-1-SRC/INCHI_BASE/src/strutil.h
+++ b/INCHI-1-SRC/INCHI_BASE/src/strutil.h
@@ -124,6 +124,18 @@ extern "C"
                                       const INChI *inchi,
                                       const INChI_Aux *aux);
 
+    /**
+     * @brief Set t- and m-layers object for atropisomer stereochemistry
+     *
+     * @param orig_inp_data Pointer to original input atom data
+     * @param inchi Pointer to INChI structure
+     * @param aux Pointer to INChI auxiliary data
+     * @return int
+     */
+    int set_Atropisomer_t_m_layers(const ORIG_ATOM_DATA *orig_inp_data,
+                                   const INChI *inchi,
+                                   const INChI_Aux *aux);
+
     /**
      * @brief Get the canonical atom number object
      *
diff --git a/INCHI-1-SRC/INCHI_EXE/inchi-1/src/CMakeLists.txt b/INCHI-1-SRC/INCHI_EXE/inchi-1/src/CMakeLists.txt
index 8b83d19d..187f0cb8 100644
--- a/INCHI-1-SRC/INCHI_EXE/inchi-1/src/CMakeLists.txt
+++ b/INCHI-1-SRC/INCHI_EXE/inchi-1/src/CMakeLists.txt
@@ -26,6 +26,8 @@ add_executable(inchi-1)
 
 target_sources(inchi-1 PRIVATE
 	main.c
+	${P_BASE}/atropisomers.h
+	${P_BASE}/atropisomers.c
 	${P_BASE}/ichimain.c
 	${P_BASE}/dispstru.c
 	${P_BASE}/dispstru.h
@@ -102,6 +104,8 @@ target_sources(inchi-1 PRIVATE
 	${P_BASE}/permutation_util.c
 	${P_BASE}/readinch.c
 	${P_BASE}/readinch.h
+	${P_BASE}/ring_detection.c
+	${P_BASE}/ring_detection.h
 	${P_BASE}/runichi.c
 	${P_BASE}/runichi2.c
 	${P_BASE}/runichi3.c
diff --git a/INCHI-1-TEST/tests/test_unit/fixtures/atropisomers_test_file_1_orig.sdf b/INCHI-1-TEST/tests/test_unit/fixtures/atropisomers_test_file_1_orig.sdf
new file mode 100644
index 00000000..6347e791
--- /dev/null
+++ b/INCHI-1-TEST/tests/test_unit/fixtures/atropisomers_test_file_1_orig.sdf
@@ -0,0 +1,3355 @@
+
+  ACD/LABS03022623403D
+
+ 16 17  0  0  1  0  0  0  0  0 55 V2000
+ 1295.3291 -715.4121    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1223.4492 -673.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1151.5688 -715.4114   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1151.5684 -798.4111   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1223.4482 -839.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1295.3286 -798.4121    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1295.3296 -549.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1223.4495 -590.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1151.5696 -549.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1151.5698 -466.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1295.3301 -466.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1223.4502 -424.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1367.2095 -590.9126    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
+ 1079.6892 -590.9109    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
+ 1079.6890 -673.9106   -0.0002 R   0  0  0  0  0  0  0  0  0  0  0  0
+ 1367.2095 -673.9127    0.0002 R   0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  1  0  0  0  0
+  1  2  2  0  0  0  0
+  1 16  1  0  0  0  0
+  2  3  1  1  0  0  0
+  2  8  1  0  0  0  0
+  3  4  2  0  0  0  0
+  3 15  1  0  0  0  0
+  5  4  1  1  0  0  0
+  5  6  2  0  0  0  0
+  8  7  1  1  0  0  0
+  7 11  2  0  0  0  0
+  7 13  1  0  0  0  0
+  8  9  2  0  0  0  0
+  9 10  1  0  0  0  0
+  9 14  1  0  0  0  0
+ 10 12  2  0  0  0  0
+ 12 11  1  1  0  0  0
+A   13
+CO2H
+M  ZZJ  13 
+M  ZZJ  13   ACD/LABS03022623402D
+M  ZZJ  13 
+M  ZZJ  13   3  2  0  0  0  0  0  0  0  0  1 V2000
+M  ZZJ  13     0.0000    0.0000    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
+M  ZZJ  13     0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+M  ZZJ  13     0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+M  ZZJ  13   1  2  2  0  0  0  0
+M  ZZJ  13   1  3  1  0  0  0  0
+M  ZZJ  13 M  END
+M  ZZJ  13 $$$$
+A   14
+NO2
+M  ZZJ  14 
+M  ZZJ  14   ACD/LABS03022623402D
+M  ZZJ  14 
+M  ZZJ  14   3  2  0  0  0  0  0  0  0  0  2 V2000
+M  ZZJ  14     0.0000    0.0000    0.0000 N   0  3  0  0  0  3  0  0  0  0  0  0
+M  ZZJ  14     0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
+M  ZZJ  14     0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+M  ZZJ  14   1  2  1  0  0  0  0
+M  ZZJ  14   1  3  2  0  0  0  0
+M  ZZJ  14 M  CHG  2   1   1   2  -1
+M  ZZJ  14 M  END
+M  ZZJ  14 $$$$
+A   15
+NO2
+M  ZZJ  15 
+M  ZZJ  15   ACD/LABS03022623402D
+M  ZZJ  15 
+M  ZZJ  15   3  2  0  0  0  0  0  0  0  0  2 V2000
+M  ZZJ  15     0.0000    0.0000    0.0000 N   0  3  0  0  0  3  0  0  0  0  0  0
+M  ZZJ  15     0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
+M  ZZJ  15     0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+M  ZZJ  15   1  2  1  0  0  0  0
+M  ZZJ  15   1  3  2  0  0  0  0
+M  ZZJ  15 M  CHG  2   1   1   2  -1
+M  ZZJ  15 M  END
+M  ZZJ  15 $$$$
+A   16
+CO2H
+M  ZZJ  16 
+M  ZZJ  16   ACD/LABS03022623402D
+M  ZZJ  16 
+M  ZZJ  16   3  2  0  0  0  0  0  0  0  0  1 V2000
+M  ZZJ  16     0.0000    0.0000    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
+M  ZZJ  16     0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+M  ZZJ  16     0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+M  ZZJ  16   1  2  2  0  0  0  0
+M  ZZJ  16   1  3  1  0  0  0  0
+M  ZZJ  16 M  END
+M  ZZJ  16 $$$$
+M  END
+>  <ID>
+1
+
+>  <IUPAC Name>
+(1M)-6,6'-dinitro[1,1'-biphenyl]-2,2'-dicarboxylic acid
+
+>  <InChI>
+InChI=1S/C14H8N2O8/c17-13(18)7-3-1-5-9(15(21)22)11(7)12-8(14(19)20)4-2-6-10(12)16(23)24/h1-6H,(H,17,18)(H,19,20)
+
+>  <Comment>
+t11- or t11-,12-; m0 or m1
+
+>  <InChI_new>
+InChI=1S/C14H8N2O8/c17-13(18)7-3-1-5-9(15(21)22)11(7)12-8(14(19)20)4-2-6-10(12)16(23)24/h1-6H,(H,17,18)(H,19,20)/t11-/m0/s1
+
+>  <Isomer>
+1-M
+
+$$$$
+
+  ACD/LABS03022623403D
+
+ 16 17  0  0  1  0  0  0  0  0 55 V2000
+ 1785.5693 -715.4121   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1857.4492 -673.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1929.3296 -715.4114    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1929.3301 -798.4111    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1857.4502 -839.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1785.5698 -798.4121   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1785.5688 -549.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1857.4490 -590.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1929.3289 -549.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1929.3286 -466.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1785.5684 -466.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1857.4482 -424.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1713.6890 -590.9126    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
+ 2001.2092 -590.9109    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
+ 2001.2095 -673.9106    0.0002 R   0  0  0  0  0  0  0  0  0  0  0  0
+ 1713.6890 -673.9127   -0.0002 R   0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  1  0  0  0  0
+  1  2  2  0  0  0  0
+  1 16  1  0  0  0  0
+  2  3  1  1  0  0  0
+  2  8  1  0  0  0  0
+  3  4  2  0  0  0  0
+  3 15  1  0  0  0  0
+  5  4  1  1  0  0  0
+  5  6  2  0  0  0  0
+  8  7  1  1  0  0  0
+  7 11  2  0  0  0  0
+  7 13  1  0  0  0  0
+  8  9  2  0  0  0  0
+  9 10  1  0  0  0  0
+  9 14  1  0  0  0  0
+ 10 12  2  0  0  0  0
+ 12 11  1  1  0  0  0
+A   13
+CO2H
+M  ZZJ  13 
+M  ZZJ  13   ACD/LABS03022623402D
+M  ZZJ  13 
+M  ZZJ  13   3  2  0  0  0  0  0  0  0  0  1 V2000
+M  ZZJ  13  3496.8984    0.0000    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
+M  ZZJ  13  3496.8984    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+M  ZZJ  13  3496.8984    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+M  ZZJ  13   1  2  2  0  0  0  0
+M  ZZJ  13   1  3  1  0  0  0  0
+M  ZZJ  13 M  END
+M  ZZJ  13 $$$$
+A   14
+NO2
+M  ZZJ  14 
+M  ZZJ  14   ACD/LABS03022623402D
+M  ZZJ  14 
+M  ZZJ  14   3  2  0  0  0  0  0  0  0  0  2 V2000
+M  ZZJ  14  3496.8984    0.0000    0.0000 N   0  3  0  0  0  3  0  0  0  0  0  0
+M  ZZJ  14  3496.8984    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
+M  ZZJ  14  3496.8984    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+M  ZZJ  14   1  2  1  0  0  0  0
+M  ZZJ  14   1  3  2  0  0  0  0
+M  ZZJ  14 M  CHG  2   1   1   2  -1
+M  ZZJ  14 M  END
+M  ZZJ  14 $$$$
+A   15
+NO2
+M  ZZJ  15 
+M  ZZJ  15   ACD/LABS03022623402D
+M  ZZJ  15 
+M  ZZJ  15   3  2  0  0  0  0  0  0  0  0  2 V2000
+M  ZZJ  15  3496.8984    0.0000    0.0000 N   0  3  0  0  0  3  0  0  0  0  0  0
+M  ZZJ  15  3496.8984    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
+M  ZZJ  15  3496.8984    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+M  ZZJ  15   1  2  1  0  0  0  0
+M  ZZJ  15   1  3  2  0  0  0  0
+M  ZZJ  15 M  CHG  2   1   1   2  -1
+M  ZZJ  15 M  END
+M  ZZJ  15 $$$$
+A   16
+CO2H
+M  ZZJ  16 
+M  ZZJ  16   ACD/LABS03022623402D
+M  ZZJ  16 
+M  ZZJ  16   3  2  0  0  0  0  0  0  0  0  1 V2000
+M  ZZJ  16  3496.8984    0.0000    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
+M  ZZJ  16  3496.8984    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+M  ZZJ  16  3496.8984    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+M  ZZJ  16   1  2  2  0  0  0  0
+M  ZZJ  16   1  3  1  0  0  0  0
+M  ZZJ  16 M  END
+M  ZZJ  16 $$$$
+M  END
+>  <ID>
+2
+
+>  <IUPAC Name>
+(1P)-6,6'-dinitro[1,1'-biphenyl]-2,2'-dicarboxylic acid
+
+>  <InChI>
+InChI=1S/C14H8N2O8/c17-13(18)7-3-1-5-9(15(21)22)11(7)12-8(14(19)20)4-2-6-10(12)16(23)24/h1-6H,(H,17,18)(H,19,20)
+
+>  <Comment>
+t11- or t11-,12-; m1 or m0
+
+>  <Isomer>
+1-P
+
+$$$$
+
+  ACD/LABS03022623403D
+
+ 16 17  0  0  1  0  0  0  0  0 55 V2000
+ 4592.6582 -790.8242    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 4520.7783 -749.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 4448.8979 -790.8235   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 4448.8975 -873.8232   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 4520.7773 -915.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 4592.6577 -873.8242    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 4592.6587 -624.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 4520.7783 -666.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 4448.8984 -624.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 4448.8989 -541.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 4592.6592 -541.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 4520.7793 -500.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 4664.5386 -666.3247    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
+ 4377.0186 -666.3230    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
+ 4377.0181 -749.3228   -0.0002 R   0  0  0  0  0  0  0  0  0  0  0  0
+ 4664.5386 -749.3248    0.0002 R   0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  1  0  0  0  0
+  1  2  2  0  0  0  0
+  1 16  1  0  0  0  0
+  2  3  1  1  0  0  0
+  2  8  1  0  0  0  0
+  3  4  2  0  0  0  0
+  3 15  1  0  0  0  0
+  4  5  1  0  0  0  0
+  5  6  2  0  0  0  0
+  7  8  1  0  0  0  0
+  7 11  2  0  0  0  0
+  7 13  1  0  0  0  0
+  8  9  2  0  0  0  0
+  9 10  1  0  0  0  0
+  9 14  1  0  0  0  0
+ 10 12  2  0  0  0  0
+ 11 12  1  0  0  0  0
+A   13
+CO2H
+M  ZZJ  13 
+M  ZZJ  13   ACD/LABS03022623402D
+M  ZZJ  13 
+M  ZZJ  13   3  2  0  0  0  0  0  0  0  0  1 V2000
+M  ZZJ  13     0.0000    0.0000    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
+M  ZZJ  13     0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+M  ZZJ  13     0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+M  ZZJ  13   1  2  2  0  0  0  0
+M  ZZJ  13   1  3  1  0  0  0  0
+M  ZZJ  13 M  END
+M  ZZJ  13 $$$$
+A   14
+NO2
+M  ZZJ  14 
+M  ZZJ  14   ACD/LABS03022623402D
+M  ZZJ  14 
+M  ZZJ  14   3  2  0  0  0  0  0  0  0  0  2 V2000
+M  ZZJ  14     0.0000    0.0000    0.0000 N   0  3  0  0  0  3  0  0  0  0  0  0
+M  ZZJ  14     0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
+M  ZZJ  14     0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+M  ZZJ  14   1  2  1  0  0  0  0
+M  ZZJ  14   1  3  2  0  0  0  0
+M  ZZJ  14 M  CHG  2   1   1   2  -1
+M  ZZJ  14 M  END
+M  ZZJ  14 $$$$
+A   15
+NO2
+M  ZZJ  15 
+M  ZZJ  15   ACD/LABS03022623402D
+M  ZZJ  15 
+M  ZZJ  15   3  2  0  0  0  0  0  0  0  0  2 V2000
+M  ZZJ  15     0.0000    0.0000    0.0000 N   0  3  0  0  0  3  0  0  0  0  0  0
+M  ZZJ  15     0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
+M  ZZJ  15     0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+M  ZZJ  15   1  2  1  0  0  0  0
+M  ZZJ  15   1  3  2  0  0  0  0
+M  ZZJ  15 M  CHG  2   1   1   2  -1
+M  ZZJ  15 M  END
+M  ZZJ  15 $$$$
+A   16
+CO2H
+M  ZZJ  16 
+M  ZZJ  16   ACD/LABS03022623402D
+M  ZZJ  16 
+M  ZZJ  16   3  2  0  0  0  0  0  0  0  0  1 V2000
+M  ZZJ  16     0.0000    0.0000    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
+M  ZZJ  16     0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+M  ZZJ  16     0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+M  ZZJ  16   1  2  2  0  0  0  0
+M  ZZJ  16   1  3  1  0  0  0  0
+M  ZZJ  16 M  END
+M  ZZJ  16 $$$$
+M  END
+>  <ID>
+3
+
+>  <IUPAC Name>
+(1M)-6,6'-dinitro[1,1'-biphenyl]-2,2'-dicarboxylic acid
+
+>  <InChI>
+InChI=1S/C14H8N2O8/c17-13(18)7-3-1-5-9(15(21)22)11(7)12-8(14(19)20)4-2-6-10(12)16(23)24/h1-6H,(H,17,18)(H,19,20)
+
+>  <Comment>
+t11- or t11-,12-; m0 or m1
+
+>  <Isomer>
+1-M
+
+$$$$
+
+  ACD/LABS03022623403D
+
+ 16 17  0  0  1  0  0  0  0  0 55 V2000
+ 5094.1387 -765.8242   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 5166.0186 -724.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 5237.8989 -765.8235    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 5237.8994 -848.8232    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 5166.0195 -890.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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+ 5022.2583 -641.3247    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
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+  7 11  2  0  0  0  0
+  7 13  1  0  0  0  0
+  8  9  2  0  0  0  0
+  9 10  1  0  0  0  0
+  9 14  1  0  0  0  0
+ 10 12  2  0  0  0  0
+ 11 12  1  0  0  0  0
+A   13
+CO2H
+M  ZZJ  13 
+M  ZZJ  13   ACD/LABS03022623402D
+M  ZZJ  13 
+M  ZZJ  13   3  2  0  0  0  0  0  0  0  0  1 V2000
+M  ZZJ  13  3496.8984    0.0000    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
+M  ZZJ  13  3496.8984    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+M  ZZJ  13  3496.8984    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+M  ZZJ  13   1  2  2  0  0  0  0
+M  ZZJ  13   1  3  1  0  0  0  0
+M  ZZJ  13 M  END
+M  ZZJ  13 $$$$
+A   14
+NO2
+M  ZZJ  14 
+M  ZZJ  14   ACD/LABS03022623402D
+M  ZZJ  14 
+M  ZZJ  14   3  2  0  0  0  0  0  0  0  0  2 V2000
+M  ZZJ  14  3496.8984    0.0000    0.0000 N   0  3  0  0  0  3  0  0  0  0  0  0
+M  ZZJ  14  3496.8984    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
+M  ZZJ  14  3496.8984    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+M  ZZJ  14   1  2  1  0  0  0  0
+M  ZZJ  14   1  3  2  0  0  0  0
+M  ZZJ  14 M  CHG  2   1   1   2  -1
+M  ZZJ  14 M  END
+M  ZZJ  14 $$$$
+A   15
+NO2
+M  ZZJ  15 
+M  ZZJ  15   ACD/LABS03022623402D
+M  ZZJ  15 
+M  ZZJ  15   3  2  0  0  0  0  0  0  0  0  2 V2000
+M  ZZJ  15  3496.8984    0.0000    0.0000 N   0  3  0  0  0  3  0  0  0  0  0  0
+M  ZZJ  15  3496.8984    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
+M  ZZJ  15  3496.8984    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+M  ZZJ  15   1  2  1  0  0  0  0
+M  ZZJ  15   1  3  2  0  0  0  0
+M  ZZJ  15 M  CHG  2   1   1   2  -1
+M  ZZJ  15 M  END
+M  ZZJ  15 $$$$
+A   16
+CO2H
+M  ZZJ  16 
+M  ZZJ  16   ACD/LABS03022623402D
+M  ZZJ  16 
+M  ZZJ  16   3  2  0  0  0  0  0  0  0  0  1 V2000
+M  ZZJ  16  3496.8984    0.0000    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
+M  ZZJ  16  3496.8984    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+M  ZZJ  16  3496.8984    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+M  ZZJ  16   1  2  2  0  0  0  0
+M  ZZJ  16   1  3  1  0  0  0  0
+M  ZZJ  16 M  END
+M  ZZJ  16 $$$$
+M  END
+>  <ID>
+4
+
+>  <IUPAC Name>
+(1P)-6,6'-dinitro[1,1'-biphenyl]-2,2'-dicarboxylic acid
+
+>  <InChI>
+InChI=1S/C14H8N2O8/c17-13(18)7-3-1-5-9(15(21)22)11(7)12-8(14(19)20)4-2-6-10(12)16(23)24/h1-6H,(H,17,18)(H,19,20)
+
+>  <Comment>
+t11- or t11-,12-; m1 or m0
+
+>  <Isomer>
+1-P
+
+$$$$
+
+  ACD/LABS03022623403D
+
+ 24 25  0  0  1  0  0  0  0  0  2 V2000
+ 5060.2773-1486.6484   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
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+  1  6  1  0  0  0  0
+  1  2  2  0  0  0  0
+  1 16  1  0  0  0  0
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+  2  8  1  0  0  0  0
+  3  4  2  0  0  0  0
+  3 15  1  0  0  0  0
+  4  5  1  0  0  0  0
+  5  6  2  0  0  0  0
+  8  7  1  6  0  0  0
+  7 11  2  0  0  0  0
+  7 13  1  0  0  0  0
+  8  9  2  0  0  0  0
+  9 10  1  0  0  0  0
+  9 14  1  0  0  0  0
+ 10 12  2  0  0  0  0
+ 11 12  1  0  0  0  0
+ 13 17  2  0  0  0  0
+ 13 18  1  0  0  0  0
+ 14 19  1  0  0  0  0
+ 14 20  2  0  0  0  0
+ 15 21  1  0  0  0  0
+ 15 22  2  0  0  0  0
+ 16 23  2  0  0  0  0
+ 16 24  1  0  0  0  0
+M  CHG  4  14   1  15   1  19  -1  21  -1
+M  END
+>  <ID>
+5
+
+>  <IUPAC Name>
+(1M)-6,6'-dinitro[1,1'-biphenyl]-2,2'-dicarboxylic acid
+
+>  <InChI>
+InChI=1S/C14H8N2O8/c17-13(18)7-3-1-5-9(15(21)22)11(7)12-8(14(19)20)4-2-6-10(12)16(23)24/h1-6H,(H,17,18)(H,19,20)
+
+>  <Comment>
+t11- or t11-,12-; m0 or m1
+
+>  <Isomer>
+1-M
+
+$$$$
+
+  ACD/LABS03022623403D
+
+ 24 25  0  0  1  0  0  0  0  0  2 V2000
+ 4599.3164-1484.6484    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
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+ 4743.0767-1484.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  1  0  0  0  0
+  1  2  2  0  0  0  0
+  1 16  1  0  0  0  0
+  2  3  1  6  0  0  0
+  2  8  1  0  0  0  0
+  3  4  2  0  0  0  0
+  3 15  1  0  0  0  0
+  4  5  1  0  0  0  0
+  5  6  2  0  0  0  0
+  7  8  1  0  0  0  0
+  7 11  2  0  0  0  0
+  7 13  1  0  0  0  0
+  8  9  2  0  0  0  0
+  9 10  1  0  0  0  0
+  9 14  1  0  0  0  0
+ 10 12  2  0  0  0  0
+ 11 12  1  0  0  0  0
+ 13 17  2  0  0  0  0
+ 13 18  1  0  0  0  0
+ 14 19  1  0  0  0  0
+ 14 20  2  0  0  0  0
+ 15 21  1  0  0  0  0
+ 15 22  2  0  0  0  0
+ 16 23  2  0  0  0  0
+ 16 24  1  0  0  0  0
+M  CHG  4  14   1  15   1  19  -1  21  -1
+M  END
+>  <ID>
+6
+
+>  <IUPAC Name>
+(1P)-6,6'-dinitro[1,1'-biphenyl]-2,2'-dicarboxylic acid
+
+>  <InChI>
+InChI=1S/C14H8N2O8/c17-13(18)7-3-1-5-9(15(21)22)11(7)12-8(14(19)20)4-2-6-10(12)16(23)24/h1-6H,(H,17,18)(H,19,20)
+
+>  <Comment>
+t11- or t11-,12-; m1 or m0
+
+>  <Isomer>
+1-P
+
+$$$$
+
+  ACD/LABS03022623403D
+
+ 16 17  0  0  1  0  0  0  0  0  1 V2000
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+  1  6  1  0  0  0  0
+  1  2  2  0  0  0  0
+  1 16  1  0  0  0  0
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+  7 11  1  0  0  0  0
+  7 13  1  0  0  0  0
+  8  9  1  1  0  0  0
+  9 10  2  0  0  0  0
+  9 14  1  0  0  0  0
+ 10 12  1  0  0  0  0
+ 11 12  2  0  0  0  0
+M  END
+>  <ID>
+7
+
+>  <IUPAC Name>
+(1M)-2,2'-dibromo-6,6'-dichloro-1,1'-biphenyl
+
+>  <InChI>
+InChI=1S/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H
+
+>  <Comment>
+t11- or t11-,12-; m0 or m1
+
+>  <Isomer>
+2-M
+
+$$$$
+
+  ACD/LABS03022623403D
+
+ 16 17  0  0  1  0  0  0  0  0  1 V2000
+  345.0727 -252.2755   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
+  368.0744 -238.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  391.0760 -252.2755    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
+  391.0760 -278.8354    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
+  368.0744 -292.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  345.0727 -278.8355   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
+  391.0761 -199.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  368.0744 -212.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  345.0729 -199.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  345.0730 -172.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  391.0762 -172.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  368.0747 -159.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  414.0776 -212.4358    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
+  322.0712 -212.4352    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+  414.0776 -238.9954    0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+  322.0711 -238.9955   -0.0002 Br  0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  1  0  0  0  0
+  1  2  2  0  0  0  0
+  1 16  1  0  0  0  0
+  2  3  1  0  0  0  0
+  2  8  1  0  0  0  0
+  3  4  2  0  0  0  0
+  3 15  1  0  0  0  0
+  4  5  1  0  0  0  0
+  5  6  2  0  0  0  0
+  8  7  1  6  0  0  0
+  7 11  2  0  0  0  0
+  7 13  1  0  0  0  0
+  8  9  2  0  0  0  0
+  9 10  1  0  0  0  0
+  9 14  1  0  0  0  0
+ 10 12  2  0  0  0  0
+ 11 12  1  0  0  0  0
+M  END
+>  <ID>
+8
+
+>  <IUPAC Name>
+(1M)-2,2'-dibromo-6,6'-dichloro-1,1'-biphenyl
+
+>  <InChI>
+InChI=1S/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H
+
+>  <Comment>
+t11- or t11-,12-; m0 or m1
+
+>  <Isomer>
+2-M
+
+$$$$
+
+  ACD/LABS03022623403D
+
+ 16 17  0  0  1  0  0  0  0  0  1 V2000
+  555.5559 -101.0756    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
+  532.5544  -87.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  509.5527 -101.0754   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
+  509.5525 -127.6353   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
+  532.5541 -140.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  555.5558 -127.6356    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
+  555.5561  -47.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  532.5544  -61.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  509.5529  -47.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  509.5530  -21.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  555.5562  -21.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  532.5547   -8.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  578.5576  -61.2358    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
+  486.5511  -61.2352    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+  486.5511  -87.7952   -0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+  578.5576  -87.7958    0.0001 Br  0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  1  0  0  0  0
+  1  2  2  0  0  0  0
+  1 16  1  0  0  0  0
+  2  3  1  0  0  0  0
+  2  8  1  0  0  0  0
+  3  4  2  0  0  0  0
+  3 15  1  0  0  0  0
+  4  5  1  0  0  0  0
+  5  6  2  0  0  0  0
+  7  8  2  0  0  0  0
+  7 11  1  0  0  0  0
+  7 13  1  0  0  0  0
+  8  9  1  6  0  0  0
+  9 10  2  0  0  0  0
+  9 14  1  0  0  0  0
+ 10 12  1  0  0  0  0
+ 11 12  2  0  0  0  0
+M  END
+>  <ID>
+9
+
+>  <IUPAC Name>
+(1M)-2,2'-dibromo-6,6'-dichloro-1,1'-biphenyl
+
+>  <InChI>
+InChI=1S/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H
+
+>  <Comment>
+t11- or t11-,12-; m0 or m1
+
+>  <Isomer>
+2-M
+
+$$$$
+
+  ACD/LABS03022623403D
+
+ 16 17  0  0  1  0  0  0  0  0  1 V2000
+  391.6106 -101.2637    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
+  368.6090  -87.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  345.6073 -101.2635   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
+  345.6072 -127.8234   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
+  368.6087 -141.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  391.6105 -127.8237    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
+  391.6108  -48.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  368.6091  -61.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  345.6076  -48.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  345.6076  -21.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  391.6109  -21.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  368.6094   -8.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  414.6123  -61.4239    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
+  322.6059  -61.4234    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+  322.6058  -87.9833   -0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+  414.6123  -87.9839    0.0001 Br  0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  1  0  0  0  0
+  1  2  2  0  0  0  0
+  1 16  1  0  0  0  0
+  2  3  1  0  0  0  0
+  2  8  1  0  0  0  0
+  3  4  2  0  0  0  0
+  3 15  1  0  0  0  0
+  4  5  1  0  0  0  0
+  5  6  2  0  0  0  0
+  8  7  1  1  0  0  0
+  7 11  2  0  0  0  0
+  7 13  1  0  0  0  0
+  8  9  2  0  0  0  0
+  9 10  1  0  0  0  0
+  9 14  1  0  0  0  0
+ 10 12  2  0  0  0  0
+ 11 12  1  0  0  0  0
+M  END
+>  <ID>
+10
+
+>  <IUPAC Name>
+(1M)-2,2'-dibromo-6,6'-dichloro-1,1'-biphenyl
+
+>  <InChI>
+InChI=1S/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H
+
+>  <Comment>
+t11- or t11-,12-; m0 or m1
+
+>  <Isomer>
+2-M
+
+$$$$
+
+  ACD/LABS03022623403D
+
+ 16 17  0  0  1  0  0  0  0  0  1 V2000
+  199.5780 -252.4074   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
+  222.5797 -239.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  245.5813 -252.4074    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
+  245.5813 -278.9673    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
+  222.5797 -292.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  199.5780 -278.9674   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
+  245.5814 -199.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  222.5798 -212.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  199.5782 -199.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  199.5783 -172.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  245.5815 -172.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  222.5800 -159.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  268.5830 -212.5677    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
+  176.5765 -212.5671    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+  268.5830 -239.1273    0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+  176.5764 -239.1274   -0.0002 Br  0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  1  0  0  0  0
+  1  2  2  0  0  0  0
+  1 16  1  0  0  0  0
+  2  3  1  1  0  0  0
+  2  8  1  0  0  0  0
+  3  4  2  0  0  0  0
+  3 15  1  0  0  0  0
+  4  5  1  0  0  0  0
+  5  6  2  0  0  0  0
+  7  8  2  0  0  0  0
+  7 11  1  0  0  0  0
+  7 13  1  0  0  0  0
+  8  9  1  1  0  0  0
+  9 10  2  0  0  0  0
+  9 14  1  0  0  0  0
+ 10 12  1  0  0  0  0
+ 11 12  2  0  0  0  0
+M  END
+>  <ID>
+11
+
+>  <IUPAC Name>
+(1M)-2,2'-dibromo-6,6'-dichloro-1,1'-biphenyl
+
+>  <InChI>
+InChI=1S/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H
+
+>  <Comment>
+t11- or t11-,12-; m0 or m1
+
+>  <Isomer>
+2-M
+
+$$$$
+
+  ACD/LABS03022623403D
+
+ 16 17  0  0  1  0  0  0  0  0  1 V2000
+   37.4474 -252.4636   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
+   60.4491 -239.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   83.4507 -252.4636    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
+   83.4507 -279.0236    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
+   60.4491 -292.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   37.4474 -279.0236   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
+   83.4508 -199.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   60.4491 -212.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   37.4476 -199.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   37.4477 -172.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   83.4509 -172.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   60.4494 -159.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  106.4523 -212.6239    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
+   14.4459 -212.6234    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+  106.4523 -239.1835    0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+   14.4458 -239.1837   -0.0002 Br  0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  1  0  0  0  0
+  1  2  2  0  0  0  0
+  1 16  1  0  0  0  0
+  2  3  1  1  0  0  0
+  2  8  1  0  0  0  0
+  3  4  2  0  0  0  0
+  3 15  1  0  0  0  0
+  4  5  1  0  0  0  0
+  5  6  2  0  0  0  0
+  8  7  1  6  0  0  0
+  7 11  2  0  0  0  0
+  7 13  1  0  0  0  0
+  8  9  2  0  0  0  0
+  9 10  1  0  0  0  0
+  9 14  1  0  0  0  0
+ 10 12  2  0  0  0  0
+ 11 12  1  0  0  0  0
+M  END
+>  <ID>
+12
+
+>  <IUPAC Name>
+(1M)-2,2'-dibromo-6,6'-dichloro-1,1'-biphenyl
+
+>  <InChI>
+InChI=1S/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H
+
+>  <Comment>
+t11- or t11-,12-; m0 or m1
+
+>  <Isomer>
+2-M
+
+$$$$
+
+  ACD/LABS03022623403D
+
+ 16 17  0  0  1  0  0  0  0  0  1 V2000
+  247.9306 -101.2637    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
+  224.9290  -87.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  201.9273 -101.2635   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
+  201.9272 -127.8234   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
+  224.9287 -141.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  247.9305 -127.8237    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
+  247.9308  -48.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  224.9291  -61.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  201.9276  -48.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  201.9276  -21.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  247.9309  -21.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  224.9294   -8.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  270.9323  -61.4239    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
+  178.9258  -61.4234    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+  178.9258  -87.9833   -0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+  270.9323  -87.9839    0.0001 Br  0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  1  0  0  0  0
+  1  2  2  0  0  0  0
+  1 16  1  0  0  0  0
+  2  3  1  1  0  0  0
+  2  8  1  0  0  0  0
+  3  4  2  0  0  0  0
+  3 15  1  0  0  0  0
+  4  5  1  0  0  0  0
+  5  6  2  0  0  0  0
+  7  8  2  0  0  0  0
+  7 11  1  0  0  0  0
+  7 13  1  0  0  0  0
+  8  9  1  6  0  0  0
+  9 10  2  0  0  0  0
+  9 14  1  0  0  0  0
+ 10 12  1  0  0  0  0
+ 11 12  2  0  0  0  0
+M  END
+>  <ID>
+13
+
+>  <IUPAC Name>
+(1M)-2,2'-dibromo-6,6'-dichloro-1,1'-biphenyl
+
+>  <InChI>
+InChI=1S/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H
+
+>  <Comment>
+t11- or t11-,12-; m0 or m1
+
+>  <Isomer>
+2-M
+
+$$$$
+
+  ACD/LABS03022623403D
+
+ 16 17  0  0  1  0  0  0  0  0  1 V2000
+   83.9853 -101.1319    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
+   60.9837  -87.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   37.9820 -101.1316   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
+   37.9819 -127.6916   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
+   60.9834 -140.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   83.9852 -127.6919    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
+   83.9855  -48.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   60.9838  -61.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   37.9823  -48.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   37.9823  -21.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   83.9856  -21.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   60.9841   -8.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  106.9870  -61.2920    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
+   14.9805  -61.2915    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+   14.9805  -87.8514   -0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+  106.9870  -87.8521    0.0001 Br  0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  1  0  0  0  0
+  1  2  2  0  0  0  0
+  1 16  1  0  0  0  0
+  2  3  1  1  0  0  0
+  2  8  1  0  0  0  0
+  3  4  2  0  0  0  0
+  3 15  1  0  0  0  0
+  4  5  1  0  0  0  0
+  5  6  2  0  0  0  0
+  8  7  1  1  0  0  0
+  7 11  2  0  0  0  0
+  7 13  1  0  0  0  0
+  8  9  2  0  0  0  0
+  9 10  1  0  0  0  0
+  9 14  1  0  0  0  0
+ 10 12  2  0  0  0  0
+ 11 12  1  0  0  0  0
+M  END
+>  <ID>
+14
+
+>  <IUPAC Name>
+(1M)-2,2'-dibromo-6,6'-dichloro-1,1'-biphenyl
+
+>  <InChI>
+InChI=1S/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H
+
+>  <Comment>
+t11- or t11-,12-; m0 or m1
+
+>  <Isomer>
+2-M
+
+$$$$
+
+  ACD/LABS03022623403D
+
+ 16 17  0  0  1  0  0  0  0  0  1 V2000
+ 1096.6582 -675.8242    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1024.7783 -634.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  952.8979 -675.8235   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+  952.8975 -758.8232   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1024.7773 -800.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1096.6577 -758.8242    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1096.6587 -509.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1024.7786 -551.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  952.8987 -509.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  952.8989 -426.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1096.6592 -426.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1024.7793 -385.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1168.5386 -551.3247    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
+  881.0183 -551.3230    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+  881.0181 -634.3228   -0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+ 1168.5386 -634.3248    0.0002 Br  0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  1  0  0  0  0
+  1  2  2  0  0  0  0
+  1 16  1  0  0  0  0
+  2  3  1  1  0  0  0
+  2  8  1  0  0  0  0
+  3  4  2  0  0  0  0
+  3 15  1  0  0  0  0
+  4  5  1  0  0  0  0
+  5  6  2  0  0  0  0
+  7  8  2  0  0  0  0
+  7 11  1  0  0  0  0
+  7 13  1  0  0  0  0
+  8  9  1  1  0  0  0
+  9 10  2  0  0  0  0
+  9 14  1  0  0  0  0
+ 10 12  1  0  0  0  0
+ 11 12  2  0  0  0  0
+M  END
+>  <ID>
+15
+
+>  <IUPAC Name>
+2,2'-dibromo-6,6'-dichloro-1,1'-biphenyl
+
+>  <InChI>
+InChI=1S/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H
+
+>  <Comment>
+No stereo
+
+>  <InChI_new>
+InChI=1S/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H
+
+>  <Isomer>
+2-0
+
+$$$$
+
+  ACD/LABS03022623403D
+
+ 16 17  0  0  1  0  0  0  0  0  1 V2000
+ 1400.2273-1147.7360   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1472.1074-1106.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1543.9875-1147.7360    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1543.9875-1230.7357    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1472.1074-1272.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1400.2273-1230.7360   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1543.9878 -981.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1472.1077-1023.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1400.2278 -981.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1400.2280 -898.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1543.9883 -898.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1472.1084 -857.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1615.8677-1023.2368    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
+ 1328.3474-1023.2351    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+ 1615.8677-1106.2357    0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+ 1328.3472-1106.2361   -0.0005 Br  0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  1  0  0  0  0
+  1  2  2  0  0  0  0
+  1 16  1  0  0  0  0
+  2  3  1  6  0  0  0
+  2  8  1  0  0  0  0
+  3  4  2  0  0  0  0
+  3 15  1  0  0  0  0
+  4  5  1  0  0  0  0
+  5  6  2  0  0  0  0
+  8  7  1  6  0  0  0
+  7 11  2  0  0  0  0
+  7 13  1  0  0  0  0
+  8  9  2  0  0  0  0
+  9 10  1  0  0  0  0
+  9 14  1  0  0  0  0
+ 10 12  2  0  0  0  0
+ 11 12  1  0  0  0  0
+M  END
+>  <ID>
+16
+
+>  <IUPAC Name>
+2,2'-dibromo-6,6'-dichloro-1,1'-biphenyl
+
+>  <InChI>
+InChI=1S/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H
+
+>  <Comment>
+no stereo
+
+>  <InChI_new>
+InChI=1S/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H
+
+>  <Isomer>
+2-0
+
+$$$$
+
+  ACD/LABS03022623403D
+
+ 22 25  0  0  1  0  0  0  0  0  1 V2000
+  786.3373-1510.6052    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
+  714.4570-1552.1049    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+  642.5771-1510.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  570.6968-1552.1042   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+  570.6964-1635.1042   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+  642.5762-1676.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  714.4565-1635.1049    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+  786.3376-1427.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+  714.4577-1386.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  642.5775-1427.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  570.6975-1386.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  570.6978-1303.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  498.8179-1261.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  426.9376-1303.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  426.9373-1386.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  498.8172-1427.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  498.8168-1510.6038   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
+  426.9365-1552.1035   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
+  426.9361-1635.1035   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
+  498.8160-1676.6038   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
+  714.4580-1303.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  642.5781-1261.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  2  7  1  0  0  0  0
+  2  3  2  0  0  0  0
+  3  4  1  0  0  0  0
+  3 10  1  0  0  0  0
+  4  5  1  0  0  0  0
+  4 17  2  0  0  0  0
+  5 20  2  0  0  0  0
+  5  6  1  0  0  0  0
+  6  7  2  0  0  0  0
+  8  9  1  0  0  0  0
+ 10  9  1  1  0  0  0
+  9 21  2  0  0  0  0
+ 10 11  2  0  0  0  0
+ 11 16  1  0  0  0  0
+ 11 12  1  0  0  0  0
+ 12 22  2  0  0  0  0
+ 12 13  1  0  0  0  0
+ 13 14  2  0  0  0  0
+ 14 15  1  0  0  0  0
+ 15 16  2  0  0  0  0
+ 17 18  1  0  0  0  0
+ 18 19  2  0  0  0  0
+ 19 20  1  0  0  0  0
+ 22 21  1  1  0  0  0
+M  END
+>  <ID>
+17
+
+>  <IUPAC Name>
+(1M)-[1,1'-binaphthalene]-2,2'-diol
+
+>  <InChI>
+InChI=1S/C20H14O2/c21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H
+
+>  <Comment>
+t19- or t19-,20-; m0 or m1
+
+>  <Isomer>
+3-M
+
+$$$$
+
+  ACD/LABS03022623403D
+
+ 22 25  0  0  1  0  0  0  0  0  1 V2000
+  786.3373-1510.6052    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
+  714.4570-1552.1049    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+  642.5771-1510.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  570.6968-1552.1042   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+  570.6964-1635.1042   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+  642.5762-1676.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  714.4565-1635.1049    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+  786.3376-1427.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+  714.4577-1386.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  642.5775-1427.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  570.6975-1386.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  570.6978-1303.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  498.8179-1261.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  426.9376-1303.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  426.9373-1386.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  498.8172-1427.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  498.8168-1510.6038   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
+  426.9365-1552.1035   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
+  426.9361-1635.1035   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
+  498.8160-1676.6038   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
+  714.4580-1303.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  642.5781-1261.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  2  7  1  0  0  0  0
+  2  3  2  0  0  0  0
+  3  4  1  1  0  0  0
+  3 10  1  0  0  0  0
+  4  5  1  0  0  0  0
+  4 17  2  0  0  0  0
+  5 20  2  0  0  0  0
+  5  6  1  0  0  0  0
+  6  7  2  0  0  0  0
+  8  9  1  0  0  0  0
+  9 10  1  0  0  0  0
+  9 21  2  0  0  0  0
+ 10 11  2  0  0  0  0
+ 11 16  1  0  0  0  0
+ 11 12  1  0  0  0  0
+ 12 22  2  0  0  0  0
+ 12 13  1  0  0  0  0
+ 13 14  2  0  0  0  0
+ 14 15  1  0  0  0  0
+ 15 16  2  0  0  0  0
+ 17 18  1  0  0  0  0
+ 18 19  2  0  0  0  0
+ 19 20  1  0  0  0  0
+ 21 22  1  0  0  0  0
+M  END
+>  <ID>
+18
+
+>  <IUPAC Name>
+(1M)-[1,1'-binaphthalene]-2,2'-diol
+
+>  <InChI>
+InChI=1S/C20H14O2/c21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H
+
+>  <Comment>
+t19- or t19-,20-; m0 or m1
+
+>  <Isomer>
+3-M
+
+$$$$
+
+  ACD/LABS03022623403D
+
+ 22 25  0  0  1  0  0  0  0  0  1 V2000
+  786.3373-1510.6052    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
+  714.4570-1552.1049    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+  642.5771-1510.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  570.6968-1552.1042   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+  570.6964-1635.1042   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+  642.5762-1676.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  714.4565-1635.1049    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+  786.3376-1427.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+  714.4577-1386.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  642.5775-1427.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  570.6975-1386.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  570.6978-1303.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  498.8179-1261.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  426.9376-1303.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  426.9373-1386.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  498.8172-1427.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  498.8168-1510.6038   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
+  426.9365-1552.1035   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
+  426.9361-1635.1035   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
+  498.8160-1676.6038   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
+  714.4580-1303.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  642.5781-1261.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  2  7  1  0  0  0  0
+  2  3  2  0  0  0  0
+  3  4  1  6  0  0  0
+  3 10  1  0  0  0  0
+  4  5  1  0  0  0  0
+  4 17  2  0  0  0  0
+  5 20  2  0  0  0  0
+  5  6  1  0  0  0  0
+  6  7  2  0  0  0  0
+  8  9  1  0  0  0  0
+  9 10  1  0  0  0  0
+  9 21  2  0  0  0  0
+ 10 11  2  0  0  0  0
+ 11 16  1  0  0  0  0
+ 11 12  1  0  0  0  0
+ 12 22  2  0  0  0  0
+ 12 13  1  0  0  0  0
+ 13 14  2  0  0  0  0
+ 14 15  1  0  0  0  0
+ 15 16  2  0  0  0  0
+ 17 18  1  0  0  0  0
+ 18 19  2  0  0  0  0
+ 19 20  1  0  0  0  0
+ 21 22  1  0  0  0  0
+M  END
+>  <ID>
+19
+
+>  <IUPAC Name>
+(1P)-[1,1'-binaphthalene]-2,2'-diol
+
+>  <InChI>
+InChI=1S/C20H14O2/c21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H
+
+>  <Comment>
+t19- or t19-,20-; m1 or m0
+
+>  <Isomer>
+3-P
+
+$$$$
+
+  ACD/LABS03022623403D
+
+ 22 25  0  0  1  0  0  0  0  0  1 V2000
+  786.3373-1510.6052    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
+  714.4570-1552.1049    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+  642.5771-1510.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  570.6968-1552.1042   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+  570.6964-1635.1042   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+  642.5762-1676.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  714.4565-1635.1049    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+  786.3376-1427.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+  714.4577-1386.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  642.5775-1427.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  570.6975-1386.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  570.6978-1303.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  498.8179-1261.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  426.9376-1303.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  426.9373-1386.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  498.8172-1427.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  498.8168-1510.6038   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
+  426.9365-1552.1035   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
+  426.9361-1635.1035   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
+  498.8160-1676.6038   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
+  714.4580-1303.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  642.5781-1261.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  2  7  1  0  0  0  0
+  2  3  2  0  0  0  0
+  3  4  1  6  0  0  0
+  3 10  1  0  0  0  0
+  4  5  1  0  0  0  0
+  4 17  2  0  0  0  0
+  5 20  2  0  0  0  0
+  5  6  1  0  0  0  0
+  6  7  2  0  0  0  0
+  8  9  1  0  0  0  0
+ 10  9  1  6  0  0  0
+  9 21  2  0  0  0  0
+ 10 11  2  0  0  0  0
+ 11 16  1  0  0  0  0
+ 11 12  1  0  0  0  0
+ 12 22  2  0  0  0  0
+ 12 13  1  0  0  0  0
+ 13 14  2  0  0  0  0
+ 14 15  1  0  0  0  0
+ 15 16  2  0  0  0  0
+ 17 18  1  0  0  0  0
+ 18 19  2  0  0  0  0
+ 19 20  1  0  0  0  0
+ 21 22  1  0  0  0  0
+M  END
+>  <ID>
+20
+
+>  <IUPAC Name>
+(1P)-[1,1'-binaphthalene]-2,2'-diol
+
+>  <InChI>
+InChI=1S/C20H14O2/c21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H
+
+>  <Comment>
+t19- or t19-,20-; m1 or m0
+
+>  <Isomer>
+3-P
+
+$$$$
+
+  ACD/LABS03022623403D
+
+ 22 25  0  0  1  0  0  0  0  0  1 V2000
+  786.3373-1510.6052    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
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+  714.4565-1635.1049    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+  786.3376-1427.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+  714.4577-1386.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  642.5775-1427.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  570.6975-1386.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  570.6978-1303.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  498.8179-1261.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  426.9376-1303.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  426.9373-1386.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  498.8172-1427.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  498.8168-1510.6038   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
+  426.9365-1552.1035   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
+  426.9361-1635.1035   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
+  498.8160-1676.6038   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
+  714.4580-1303.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  642.5781-1261.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  2  7  2  0  0  0  0
+  3  2  1  1  0  0  0
+  3  4  2  0  0  0  0
+  3 10  1  0  0  0  0
+  4  5  1  0  0  0  0
+  4 17  1  0  0  0  0
+  5 20  1  0  0  0  0
+  5  6  2  0  0  0  0
+  6  7  1  0  0  0  0
+  8  9  1  0  0  0  0
+ 10  9  1  6  0  0  0
+  9 21  2  0  0  0  0
+ 10 11  2  0  0  0  0
+ 11 16  1  0  0  0  0
+ 11 12  1  0  0  0  0
+ 12 22  2  0  0  0  0
+ 12 13  1  0  0  0  0
+ 13 14  2  0  0  0  0
+ 14 15  1  0  0  0  0
+ 15 16  2  0  0  0  0
+ 17 18  2  0  0  0  0
+ 18 19  1  0  0  0  0
+ 19 20  2  0  0  0  0
+ 21 22  1  0  0  0  0
+M  END
+>  <ID>
+21
+
+>  <IUPAC Name>
+(1P)-[1,1'-binaphthalene]-2,2'-diol
+
+>  <InChI>
+InChI=1S/C20H14O2/c21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H
+
+>  <Comment>
+t19- or t19-,20-; m1 or m0
+
+>  <Isomer>
+3-P
+
+$$$$
+
+  ACD/LABS03022623403D
+
+ 23 26  0  0  1  0  0  0  0  0  1 V2000
+ 3987.9617-1521.4817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+ 3938.6409-1454.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3859.3274-1479.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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+ 3938.6409-1588.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3776.0149-1479.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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+ 3631.3843-1479.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3631.3843-1563.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3703.3662-1604.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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+ 3559.4021-1354.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3559.4021-1438.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3559.4021-1604.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3559.4021-1688.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3631.3843-1729.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3703.3662-1688.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3486.7537-1312.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+ 3414.5718-1355.7886   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3486.7537-1729.4297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+ 3414.7717-1688.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  1  5  1  0  0  0  0
+  2  3  1  0  0  0  0
+  3  6  1  0  0  0  0
+  3  4  1  0  0  0  0
+  4 11  1  0  0  0  0
+  4  5  1  0  0  0  0
+  6  7  1  0  0  0  0
+  7 12  2  0  0  0  0
+  8  7  1  1  0  0  0
+  8 15  2  0  0  0  0
+  8  9  1  0  0  0  0
+  9 10  2  0  0  0  0
+  9 16  1  1  0  0  0
+ 10 19  1  0  0  0  0
+ 10 11  1  0  0  0  0
+ 13 12  1  1  0  0  0
+ 13 14  2  0  0  0  0
+ 14 15  1  0  0  0  0
+ 14 20  1  0  0  0  0
+ 16 17  2  0  0  0  0
+ 18 17  1  1  0  0  0
+ 17 22  1  0  0  0  0
+ 18 19  2  0  0  0  0
+ 20 21  1  0  0  0  0
+ 22 23  1  0  0  0  0
+M  END
+>  <ID>
+22
+
+>  <IUPAC Name>
+(8aM)-7,10-dimethoxy-1,3,3a,4,13,13a-hexahydrodibenzo[4,5:6,7]cycloocta[1,2-c]furan
+
+>  <InChI>
+InChI=1S/C20H22O3/c1-21-17-5-3-13-7-15-11-23-12-16(15)8-14-4-6-18(22-2)10-20(14)19(13)9-17/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3
+
+>  <Comment>
+cyclic
+
+>  <Isomer>
+4-M
+
+$$$$
+
+  ACD/LABS03022623403D
+
+ 23 26  0  0  1  0  0  0  0  0  1 V2000
+ 3987.9617-1521.4817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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+ 3938.6409-1588.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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+ 3559.4021-1354.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3559.4021-1438.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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+ 3559.4021-1688.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3631.3843-1729.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3703.3662-1688.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3486.7537-1312.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+ 3414.5718-1355.7886   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3486.7537-1729.4297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+ 3414.7717-1688.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  1  5  1  0  0  0  0
+  2  3  1  0  0  0  0
+  3  6  1  0  0  0  0
+  3  4  1  0  0  0  0
+  4 11  1  0  0  0  0
+  4  5  1  0  0  0  0
+  6  7  1  0  0  0  0
+  7 12  2  0  0  0  0
+  8  7  1  1  0  0  0
+  8 15  2  0  0  0  0
+  8  9  1  0  0  0  0
+  9 10  2  0  0  0  0
+  9 16  1  0  0  0  0
+ 10 19  1  0  0  0  0
+ 10 11  1  0  0  0  0
+ 12 13  1  0  0  0  0
+ 13 14  2  0  0  0  0
+ 14 15  1  0  0  0  0
+ 14 20  1  0  0  0  0
+ 16 17  2  0  0  0  0
+ 17 18  1  0  0  0  0
+ 17 22  1  0  0  0  0
+ 18 19  2  0  0  0  0
+ 20 21  1  0  0  0  0
+ 22 23  1  0  0  0  0
+M  END
+>  <ID>
+23
+
+>  <IUPAC Name>
+(8aM)-7,10-dimethoxy-1,3,3a,4,13,13a-hexahydrodibenzo[4,5:6,7]cycloocta[1,2-c]furan
+
+>  <InChI>
+InChI=1S/C20H22O3/c1-21-17-5-3-13-7-15-11-23-12-16(15)8-14-4-6-18(22-2)10-20(14)19(13)9-17/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3
+
+>  <Comment>
+cyclic
+
+>  <Isomer>
+4-M
+
+$$$$
+
+  ACD/LABS03022623403D
+
+ 23 26  0  0  1  0  0  0  0  0  1 V2000
+ 3987.9617-1521.4817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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+ 3859.3274-1479.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3859.3274-1563.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3938.6409-1588.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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+ 3559.4021-1688.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3631.3843-1729.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3703.3662-1688.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3486.7537-1312.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+ 3414.5718-1355.7886   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3486.7537-1729.4297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+ 3414.7717-1688.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  1  5  1  0  0  0  0
+  2  3  1  0  0  0  0
+  3  6  1  0  0  0  0
+  3  4  1  0  0  0  0
+  4 11  1  0  0  0  0
+  4  5  1  0  0  0  0
+  6  7  1  0  0  0  0
+  7 12  2  0  0  0  0
+  8  7  1  1  0  0  0
+  8 15  2  0  0  0  0
+  8  9  1  0  0  0  0
+  9 10  1  6  0  0  0
+  9 16  2  0  0  0  0
+ 10 19  2  0  0  0  0
+ 10 11  1  0  0  0  0
+ 12 13  1  0  0  0  0
+ 13 14  2  0  0  0  0
+ 14 15  1  0  0  0  0
+ 14 20  1  0  0  0  0
+ 16 17  1  0  0  0  0
+ 17 18  2  0  0  0  0
+ 17 22  1  0  0  0  0
+ 18 19  1  0  0  0  0
+ 20 21  1  0  0  0  0
+ 22 23  1  0  0  0  0
+M  END
+>  <ID>
+24
+
+>  <IUPAC Name>
+(8aM)-7,10-dimethoxy-1,3,3a,4,13,13a-hexahydrodibenzo[4,5:6,7]cycloocta[1,2-c]furan
+
+>  <InChI>
+InChI=1S/C20H22O3/c1-21-17-5-3-13-7-15-11-23-12-16(15)8-14-4-6-18(22-2)10-20(14)19(13)9-17/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3
+
+>  <Comment>
+cyclic
+
+>  <Isomer>
+4-M
+
+$$$$
+
+  ACD/LABS03022623403D
+
+ 23 26  0  0  1  0  0  0  0  0  1 V2000
+ 3987.9617-1521.4817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+ 3938.6409-1454.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3859.3274-1479.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3859.3274-1563.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3938.6409-1588.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3776.0149-1479.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3703.3662-1438.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3631.3843-1479.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3631.3843-1563.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3703.3662-1604.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3776.0149-1563.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3703.3662-1354.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3631.3843-1312.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3559.4021-1354.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3559.4021-1438.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3559.4021-1604.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3559.4021-1688.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3631.3843-1729.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3703.3662-1688.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3486.7537-1312.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+ 3414.5718-1355.7886   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3486.7537-1729.4297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+ 3414.7717-1688.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  1  5  1  0  0  0  0
+  2  3  1  0  0  0  0
+  3  6  1  0  0  0  0
+  3  4  1  0  0  0  0
+  4 11  1  0  0  0  0
+  4  5  1  0  0  0  0
+  6  7  1  0  0  0  0
+  7 12  2  0  0  0  0
+  7  8  1  0  0  0  0
+  8 15  2  0  0  0  0
+  8  9  1  0  0  0  0
+  9 10  1  6  0  0  0
+  9 16  2  0  0  0  0
+ 10 19  2  0  0  0  0
+ 10 11  1  0  0  0  0
+ 12 13  1  0  0  0  0
+ 13 14  2  0  0  0  0
+ 14 15  1  0  0  0  0
+ 14 20  1  0  0  0  0
+ 16 17  1  0  0  0  0
+ 17 18  2  0  0  0  0
+ 17 22  1  0  0  0  0
+ 18 19  1  0  0  0  0
+ 20 21  1  0  0  0  0
+ 22 23  1  0  0  0  0
+M  END
+>  <ID>
+25
+
+>  <IUPAC Name>
+(8aM)-7,10-dimethoxy-1,3,3a,4,13,13a-hexahydrodibenzo[4,5:6,7]cycloocta[1,2-c]furan
+
+>  <InChI>
+InChI=1S/C20H22O3/c1-21-17-5-3-13-7-15-11-23-12-16(15)8-14-4-6-18(22-2)10-20(14)19(13)9-17/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3
+
+>  <Comment>
+cyclic
+
+>  <Isomer>
+4-M
+
+$$$$
+
+  ACD/LABS03022623403D
+
+ 23 26  0  0  1  0  0  0  0  0  1 V2000
+ 3987.9617-1521.4817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+ 3938.6409-1454.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3859.3274-1479.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3859.3274-1563.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3938.6409-1588.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3776.0149-1479.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3703.3662-1438.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3631.3843-1479.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3631.3843-1563.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3703.3662-1604.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3776.0149-1563.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3703.3662-1354.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3631.3843-1312.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3559.4021-1354.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3559.4021-1438.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3559.4021-1604.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3559.4021-1688.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3631.3843-1729.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3703.3662-1688.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3486.7537-1312.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+ 3414.5718-1355.7886   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3486.7537-1729.4297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+ 3414.7717-1688.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  1  5  1  0  0  0  0
+  2  3  1  0  0  0  0
+  3  6  1  0  0  0  0
+  3  4  1  0  0  0  0
+  4 11  1  0  0  0  0
+  4  5  1  0  0  0  0
+  6  7  1  0  0  0  0
+  7 12  2  0  0  0  0
+  7  8  1  0  0  0  0
+  8 15  2  0  0  0  0
+  8  9  1  0  0  0  0
+  9 10  1  1  0  0  0
+  9 16  2  0  0  0  0
+ 10 19  2  0  0  0  0
+ 10 11  1  0  0  0  0
+ 12 13  1  0  0  0  0
+ 13 14  2  0  0  0  0
+ 14 15  1  0  0  0  0
+ 14 20  1  0  0  0  0
+ 16 17  1  0  0  0  0
+ 17 18  2  0  0  0  0
+ 17 22  1  0  0  0  0
+ 18 19  1  0  0  0  0
+ 20 21  1  0  0  0  0
+ 22 23  1  0  0  0  0
+M  END
+>  <ID>
+26
+
+>  <IUPAC Name>
+(8a%{P})-7,10-dimethoxy-1,3,3a,4,13,13a-hexahydrodibenzo[4,5:6,7]cycloocta[1,2-%{c}]furan
+
+>  <InChI>
+InChI=1S/C20H22O3/c1-21-17-5-3-13-7-15-11-23-12-16(15)8-14-4-6-18(22-2)10-20(14)19(13)9-17/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3
+
+>  <Comment>
+cyclic
+
+>  <Isomer>
+4-P
+
+$$$$
+
+  ACD/LABS03022623402D
+
+ 21 23  0  0  1  0  0  0  0  0  1 V2000
+  569.3500-2618.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  569.3495-2701.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  497.4701-2577.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  497.4692-2743.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  425.5898-2618.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  425.5894-2701.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  497.4704-2494.3352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+  564.6191-2445.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  430.3222-2445.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  538.9709-2366.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  455.9710-2366.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  641.2302-2577.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  353.7098-2577.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  645.8053-2462.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  701.3433-2401.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  594.5090-2304.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  675.6953-2322.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  351.3845-2471.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  599.7307-2505.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  682.7299-2649.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  713.1105-2535.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  1  3  2  0  0  0  0
+  1 12  1  0  0  0  0
+  2  4  2  0  0  0  0
+  3  5  1  0  0  0  0
+  3  7  1  0  0  0  0
+  4  6  1  0  0  0  0
+  5  6  2  0  0  0  0
+  5 13  1  0  0  0  0
+  7  8  1  1  0  0  0
+  7  9  1  6  0  0  0
+  8 14  1  0  0  0  0
+  8 10  2  0  0  0  0
+  9 11  2  0  0  0  0
+  9 18  1  0  0  0  0
+ 10 11  1  0  0  0  0
+ 10 16  1  0  0  0  0
+ 12 19  1  0  0  0  0
+ 12 20  1  0  0  0  0
+ 12 21  1  0  0  0  0
+ 14 15  2  0  0  0  0
+ 15 17  1  0  0  0  0
+ 16 17  2  0  0  0  0
+M  END
+>  <ID>
+27
+
+>  <IUPAC Name>
+(1%{M})-1-(2-%{tert}-butyl-6-methylphenyl)-2-methyl-1%{H}-indole
+
+>  <InChI>
+InChI=1S/C20H23N/c1-14-9-8-11-17(20(3,4)5)19(14)21-15(2)13-16-10-6-7-12-18(16)21/h6-13H,1-5H3
+
+>  <Comment>
+C-N bond
+
+>  <Isomer>
+5-M
+
+$$$$
+
+  ACD/LABS03022623402D
+
+ 21 23  0  0  1  0  0  0  0  0  1 V2000
+  648.4788-3218.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  648.8419-3301.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  576.9389-3177.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  576.7898-3342.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  505.4301-3218.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  505.7932-3301.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  576.9390-3094.5864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+  510.0637-3046.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  643.3132-3045.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  535.6176-2967.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  618.3402-2966.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  720.3550-3177.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  433.8858-3177.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  428.8904-3063.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  373.2622-3001.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  480.0027-2905.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  398.8163-2922.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  722.2295-3071.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  678.6306-3105.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  761.8970-3248.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  792.0487-3135.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  1  3  2  0  0  0  0
+  1 12  1  0  0  0  0
+  2  4  2  0  0  0  0
+  3  5  1  0  0  0  0
+  3  7  1  0  0  0  0
+  4  6  1  0  0  0  0
+  5  6  2  0  0  0  0
+  5 13  1  0  0  0  0
+  7  8  1  1  0  0  0
+  7  9  1  6  0  0  0
+  8 14  1  0  0  0  0
+  8 10  2  0  0  0  0
+  9 11  2  0  0  0  0
+  9 18  1  0  0  0  0
+ 10 11  1  0  0  0  0
+ 10 16  1  0  0  0  0
+ 12 19  1  0  0  0  0
+ 12 20  1  0  0  0  0
+ 12 21  1  0  0  0  0
+ 14 15  2  0  0  0  0
+ 15 17  1  0  0  0  0
+ 16 17  2  0  0  0  0
+M  END
+>  <ID>
+28
+
+>  <IUPAC Name>
+(1%{M})-1-(2-%{tert}-butyl-6-methylphenyl)-2-methyl-1%{H}-indole
+
+>  <InChI>
+InChI=1S/C20H23N/c1-14-9-8-11-17(20(3,4)5)19(14)21-15(2)13-16-10-6-7-12-18(16)21/h6-13H,1-5H3
+
+>  <Comment>
+C-N bond
+
+>  <InChI_new>
+???
+
+>  <Isomer>
+5-M
+
+$$$$
+
+  ACD/LABS03022623402D
+
+ 22 25  0  0  1  0  0  0  0  0  1 V2000
+ 1505.8762-2602.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+ 1438.7273-2553.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1573.0249-2553.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1464.3730-2474.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1547.3696-2474.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1357.5464-2570.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1302.0117-2509.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1408.8398-2413.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1327.6592-2430.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1651.9636-2579.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1505.8779-2685.4993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+ 1573.0269-2734.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1438.7294-2734.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1547.3811-2813.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1464.3845-2813.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1654.2078-2717.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1709.7424-2778.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1602.9143-2874.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1684.0950-2857.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1359.7906-2708.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1713.6427-2523.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1298.1115-2764.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  1  0  0  0
+  1  3  1  6  0  0  0
+  1 11  1  0  0  0  0
+  2  6  1  0  0  0  0
+  2  4  2  0  0  0  0
+  3  5  2  0  0  0  0
+  3 10  1  0  0  0  0
+  4  5  1  0  0  0  0
+  4  8  1  0  0  0  0
+  6  7  2  0  0  0  0
+  7  9  1  0  0  0  0
+  8  9  2  0  0  0  0
+ 10 21  1  0  0  0  0
+ 11 12  1  1  0  0  0
+ 11 13  1  6  0  0  0
+ 12 16  1  0  0  0  0
+ 12 14  2  0  0  0  0
+ 13 15  2  0  0  0  0
+ 13 20  1  0  0  0  0
+ 14 15  1  0  0  0  0
+ 14 18  1  0  0  0  0
+ 16 17  2  0  0  0  0
+ 17 19  1  0  0  0  0
+ 18 19  2  0  0  0  0
+ 20 22  1  0  0  0  0
+M  END
+>  <ID>
+29
+
+>  <IUPAC Name>
+(1%{M})-2,2'-diethyl-1,1'-biindole
+
+>  <InChI>
+InChI=1S/C20H20N2/c1-3-17-13-15-9-5-7-11-19(15)21(17)22-18(4-2)14-16-10-6-8-12-20(16)22/h5-14H,3-4H2,1-2H3
+
+>  <Comment>
+N-N bond
+
+>  <Isomer>
+6-M
+
+$$$$
+
+  ACD/LABS03022623402D
+
+ 22 25  0  0  1  0  0  0  0  0  1 V2000
+ 2193.7524-2655.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+ 2126.6035-2606.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 2260.9011-2606.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 2152.2493-2527.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 2235.2458-2527.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 2045.4226-2623.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1989.8879-2561.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 2096.7161-2465.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 2015.5354-2482.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 2339.8398-2631.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 2193.7542-2737.9993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+ 2260.9031-2786.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 2126.6055-2786.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 2235.2573-2865.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 2152.2607-2865.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 2342.0840-2769.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 2397.6187-2831.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 2290.7905-2927.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 2371.9712-2910.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 2047.6670-2761.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 2401.5190-2576.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1985.9878-2816.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  1  3  1  0  0  0  0
+  1 11  1  0  0  0  0
+  2  6  1  0  0  0  0
+  2  4  2  0  0  0  0
+  3  5  2  0  0  0  0
+  3 10  1  0  0  0  0
+  4  5  1  0  0  0  0
+  4  8  1  0  0  0  0
+  6  7  2  0  0  0  0
+  7  9  1  0  0  0  0
+  8  9  2  0  0  0  0
+ 10 21  1  0  0  0  0
+ 11 12  1  6  0  0  0
+ 11 13  1  1  0  0  0
+ 12 16  1  0  0  0  0
+ 12 14  2  0  0  0  0
+ 13 15  2  0  0  0  0
+ 13 20  1  0  0  0  0
+ 14 15  1  0  0  0  0
+ 14 18  1  0  0  0  0
+ 16 17  2  0  0  0  0
+ 17 19  1  0  0  0  0
+ 18 19  2  0  0  0  0
+ 20 22  1  0  0  0  0
+M  END
+>  <ID>
+30
+
+>  <IUPAC Name>
+(1%{P})-2,2'-diethyl-1,1'-biindole
+
+>  <InChI>
+InChI=1S/C20H20N2/c1-3-17-13-15-9-5-7-11-19(15)21(17)22-18(4-2)14-16-10-6-8-12-20(16)22/h5-14H,3-4H2,1-2H3
+
+>  <Comment>
+N-N bond
+
+>  <Isomer>
+6-P
+
+$$$$
+
+  ACD/LABS03022623402D
+
+ 22 25  0  0  1  0  0  0  0  0  1 V2000
+ 2193.7524-2655.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+ 2126.6035-2606.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 2260.9011-2606.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 2152.2493-2527.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 2235.2458-2527.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 2045.4226-2623.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1989.8879-2561.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 2096.7161-2465.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 2015.5354-2482.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 2339.8398-2631.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 2193.7542-2737.9993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+ 2260.9031-2786.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 2126.6055-2786.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 2235.2573-2865.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 2152.2607-2865.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 2342.0840-2769.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 2397.6187-2831.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 2290.7905-2927.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 2371.9712-2910.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 2047.6670-2761.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 2401.5190-2576.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1985.9878-2816.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  3  1  1  1  0  0  0
+  1 11  1  0  0  0  0
+  2  6  1  0  0  0  0
+  2  4  2  0  0  0  0
+  3  5  1  0  0  0  0
+  3 10  1  0  0  0  0
+  4  5  1  0  0  0  0
+  4  8  1  0  0  0  0
+  6  7  2  0  0  0  0
+  7  9  1  0  0  0  0
+  8  9  2  0  0  0  0
+ 10 21  1  0  0  0  0
+ 11 12  1  6  0  0  0
+ 11 13  1  1  0  0  0
+ 12 16  1  0  0  0  0
+ 12 14  2  0  0  0  0
+ 13 15  2  0  0  0  0
+ 13 20  1  0  0  0  0
+ 14 15  1  0  0  0  0
+ 14 18  1  0  0  0  0
+ 16 17  2  0  0  0  0
+ 17 19  1  0  0  0  0
+ 18 19  2  0  0  0  0
+ 20 22  1  0  0  0  0
+M  END
+>  <ID>
+31
+
+>  <IUPAC Name>
+(2%{R})-2,2'-diethyl-2,3-dihydro-1,1'-biindole
+
+>  <InChI>
+InChI=1S/C20H22N2/c1-3-17-13-15-9-5-7-11-19(15)21(17)22-18(4-2)14-16-10-6-8-12-20(16)22/h5-13,18H,3-4,14H2,1-2H3/t18-/m1/s1
+
+>  <Comment>
+no atropisomers? wedge direction? Absent double bond?
+
+>  <InChI_new>
+InChI=1S/C20H22N2/c1-3-17-13-15-9-5-7-11-19(15)21(17)22-18(4-2)14-16-10-6-8-12-20(16)22/h5-13,18H,3-4,14H2,1-2H3/t18-/m1/s1
+
+>  <Isomer>
+7-0
+
+$$$$
+
+  ACD/LABS03022623402D
+
+ 18 20  0  0  1  0  0  0  0  0  1 V2000
+ 1505.8762-2602.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+ 1438.7273-2553.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1573.0249-2553.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1464.3730-2474.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1547.3696-2474.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1357.5464-2570.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1302.0117-2509.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1408.8398-2413.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1327.6592-2430.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1651.9636-2579.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1505.8779-2685.4993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+ 1573.0269-2734.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1438.7294-2734.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1547.3811-2813.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1464.3845-2813.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1654.2078-2717.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1359.7906-2708.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1298.1115-2764.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  1  0  0  0
+  1  3  1  6  0  0  0
+  1 11  1  0  0  0  0
+  2  6  1  0  0  0  0
+  2  4  2  0  0  0  0
+  3  5  2  0  0  0  0
+  3 10  1  0  0  0  0
+  4  5  1  0  0  0  0
+  4  8  1  0  0  0  0
+  6  7  2  0  0  0  0
+  7  9  1  0  0  0  0
+  8  9  2  0  0  0  0
+ 12 11  1  1  0  0  0
+ 11 13  1  0  0  0  0
+ 12 16  1  0  0  0  0
+ 12 14  1  0  0  0  0
+ 13 15  1  0  0  0  0
+ 13 17  1  1  0  0  0
+ 14 15  2  0  0  0  0
+ 17 18  1  0  0  0  0
+M  END
+>  <ID>
+32
+
+>  <IUPAC Name>
+1-[(2%{R},5%{S})-2-ethyl-5-methyl-2,5-dihydro-1%{H}-pyrrol-1-yl]-2-methyl-1%{H}-indole
+
+>  <InChI>
+InChI=1S/C16H20N2/c1-4-15-10-9-12(2)17(15)18-13(3)11-14-7-5-6-8-16(14)18/h5-12,15H,4H2,1-3H3/t12-,15+/m0/s1
+
+>  <Comment>
+no atropisomers, absent double bond?
+
+>  <Isomer>
+8-0
+
+$$$$
+
+  ACD/LABS03022623402D
+
+ 16 17  0  0  1  0  0  0  0  0  1 V2000
+ 1505.8762-2602.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1505.8779-2685.4993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+ 1573.0269-2734.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1438.7294-2734.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1547.3811-2813.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1464.3845-2813.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1654.2078-2717.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+ 1359.7906-2708.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1298.1115-2764.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1342.5314-2627.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1433.9960-2561.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1577.7590-2560.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1433.9984-2477.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1577.7576-2477.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1505.8772-2436.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1649.6403-2602.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  1 11  1  0  0  0  0
+  1 12  2  0  0  0  0
+  2  3  1  1  0  0  0
+  2  4  1  0  0  0  0
+  3  7  2  0  0  0  0
+  3  5  1  0  0  0  0
+  4  6  1  0  0  0  0
+  4  8  2  0  0  0  0
+  5  6  2  0  0  0  0
+  8  9  1  0  0  0  0
+  8 10  1  0  0  0  0
+ 11 13  2  0  0  0  0
+ 12 14  1  0  0  0  0
+ 12 16  1  0  0  0  0
+ 13 15  1  0  0  0  0
+ 14 15  2  0  0  0  0
+M  END
+>  <ID>
+33
+
+>  <IUPAC Name>
+(1%{P})-1-(2-methylphenyl)-5-(propan-2-ylidene)-1,5-dihydro-2%{H}-pyrrol-2-one
+
+>  <InChI>
+InChI=1S/C14H15NO/c1-10(2)12-8-9-14(16)15(12)13-7-5-4-6-11(13)3/h4-9H,1-3H3
+
+>  <Comment>
+C-N bond
+
+>  <Isomer>
+9-P
+
+$$$$
+
+  ACD/LABS03022623402D
+
+ 12 13  0  0  1  0  0  0  0  0  1 V2000
+ 3027.8818-2490.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3027.8818-2573.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 2955.9961-2449.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 2955.9961-2615.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 2884.1182-2490.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+ 2884.1182-2573.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 2955.9941-2698.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3027.8728-2739.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 2884.1096-2739.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 3027.8667-2822.5078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+ 2884.1077-2822.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 2955.9863-2864.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  1  3  2  0  0  0  0
+  2  4  2  0  0  0  0
+  3  5  1  0  0  0  0
+  4  6  1  1  0  0  0
+  4  7  1  0  0  0  0
+  5  6  2  0  0  0  0
+  7  8  1  0  0  0  0
+  7  9  2  0  0  0  0
+  8 10  2  0  0  0  0
+  9 11  1  0  0  0  0
+ 10 12  1  0  0  0  0
+ 11 12  2  0  0  0  0
+M  END
+>  <ID>
+34
+
+>  <IUPAC Name>
+(3%{M})-3,3'-bipyridine
+
+>  <InChI>
+InChI=1S/C10H8N2/c1-3-9(7-11-5-1)10-4-2-6-12-8-10/h1-8H
+
+>  <Comment>
+not sure, we can demand more substituents
+
+>  <Isomer>
+10-M
+
+$$$$
+
+  ACD/LABS03022623403D
+
+ 12 13  0  0  1  0  0  0  0  0  1 V2000
+ 1682.1162 -181.4966    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1682.1123 -264.4966    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1754.0039 -140.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1753.9961 -306.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1825.8799 -181.5034   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
+ 1825.8760 -264.5034   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1753.9941 -389.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1825.8728 -430.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1682.1096 -430.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1825.8667 -513.5078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+ 1682.1077 -513.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1753.9863 -555.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  1  3  2  0  0  0  0
+  2  4  2  0  0  0  0
+  3  5  1  0  0  0  0
+  4  6  1  1  0  0  0
+  4  7  1  0  0  0  0
+  5  6  2  0  0  0  0
+  7  8  1  0  0  0  0
+  7  9  2  0  0  0  0
+  8 10  2  0  0  0  0
+  9 11  1  0  0  0  0
+ 10 12  1  0  0  0  0
+ 11 12  2  0  0  0  0
+M  END
+>  <ID>
+35
+
+>  <IUPAC Name>
+(3%{M})-3,3'-bipyridine
+
+>  <InChI>
+InChI=1S/C10H8N2/c1-3-9(7-11-5-1)10-4-2-6-12-8-10/h1-8H
+
+>  <Comment>
+not sure, we can demand more substituents
+
+>  <Isomer>
+10-M
+
+$$$$
+
+  ACD/LABS03022623403D
+
+ 16 17  0  0  1  0  0  0  0  0  1 V2000
+ 1768.7833-2147.4492    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1696.9033-2105.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1625.0229-2147.4485   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1625.0225-2230.4482   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1696.9023-2271.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1768.7828-2230.4492    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1768.7838-1981.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1696.9036-2022.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1625.0238-1981.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1625.0239-1898.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1768.7843-1898.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1696.9044-1856.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1840.6636-2022.9497    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
+ 1553.1434-2022.9480    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+ 1553.1431-2105.9478   -0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+ 1840.6636-2105.9497    0.0002 Br  0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  1  0  0  0  0
+  1  2  2  0  0  0  0
+  1 16  1  0  0  0  0
+  2  3  1  0  0  0  0
+  2  8  1  0  0  0  0
+  3  4  2  0  0  0  0
+  3 15  1  0  0  0  0
+  4  5  1  0  0  0  0
+  5  6  2  0  0  0  0
+  8  7  1  6  0  0  0
+  7 11  2  0  0  0  0
+  7 13  1  0  0  0  0
+  8  9  2  0  0  0  0
+  9 10  1  0  0  0  0
+  9 14  1  0  0  0  0
+ 10 12  2  0  0  0  0
+ 11 12  1  0  0  0  0
+M  END
+>  <ID>
+36
+
+>  <IUPAC Name>
+(1%{P})-2,2'-dibromo-6,6'-dichloro-1,1'-biphenyl
+
+>  <InChI>
+InChI=1S/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H
+
+>  <Isomer>
+2-P
+
+$$$$
+
+  ACD/LABS03022623403D
+
+ 22 23  0  0  0  0  0  0  0  0  1 V2000
+  403.3425 -482.1330 -114.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
+  353.5771 -440.0458  -57.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
+  304.7174 -484.9386   -1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
+  305.9860 -571.4039   -2.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
+  356.2111 -613.1661  -59.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
+  404.9135 -568.6181 -115.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
+  428.4961 -305.2857  -65.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
+  353.7670 -347.6302  -54.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
+  280.7309 -303.0066  -41.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
+  282.7693 -216.5248  -38.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
+  430.5862 -218.9056  -62.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
+  357.7472 -174.5399  -49.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
+  527.4489 -365.5167  -84.6889 Br  0  0  0  0  0  0  0  0  0  0  0  0
+  187.5525 -354.7539  -28.4471 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+  242.5731 -433.3481   69.0891 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+  469.4398 -421.7666 -189.9211 Br  0  0  0  0  0  0  0  0  0  0  0  0
+  266.8408 -607.1929   42.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
+  357.3781 -682.4103  -60.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
+  445.3757 -602.1533 -160.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
+  224.3030 -180.7813  -27.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
+  490.7367 -185.4303  -71.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
+  359.3899 -105.2715  -46.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  1  0  0  0  0
+  1  2  2  0  0  0  0
+  1 16  1  0  0  0  0
+  2  3  1  0  0  0  0
+  2  8  1  0  0  0  0
+  3  4  2  0  0  0  0
+  3 15  1  0  0  0  0
+  4  5  1  0  0  0  0
+  4 17  1  0  0  0  0
+  5  6  2  0  0  0  0
+  5 18  1  0  0  0  0
+  6 19  1  0  0  0  0
+  7  8  1  0  0  0  0
+  7 11  2  0  0  0  0
+  7 13  1  0  0  0  0
+  8  9  2  0  0  0  0
+  9 10  1  0  0  0  0
+  9 14  1  0  0  0  0
+ 10 12  2  0  0  0  0
+ 10 20  1  0  0  0  0
+ 11 12  1  0  0  0  0
+ 11 21  1  0  0  0  0
+ 12 22  1  0  0  0  0
+M  END
+>  <ID>
+37
+
+>  <IUPAC Name>
+(1%{M})-2,2'-dibromo-6,6'-dichloro-1,1'-biphenyl
+
+>  <InChI>
+InChI=1S/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H
+
+>  <Comment>
+3D
+
+>  <Isomer>
+2-M
+
+$$$$
+
+  ACD/LABS03022623403D
+
+ 22 23  0  0  0  0  0  0  0  0  1 V2000
+  925.4636 -490.1227  -10.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
+  975.9981 -445.5172  -65.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1025.8662 -487.7090 -121.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1025.2061 -574.1543 -124.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
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+  903.4716 -223.1728  -48.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1051.9537 -223.7854  -68.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
+  978.0772 -180.2498  -57.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1151.4659 -369.2850  -86.2557 Br  0  0  0  0  0  0  0  0  0  0  0  0
+  810.2143 -362.8769  -40.9030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+ 1088.7844 -432.6606 -189.2094 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+  857.6651 -433.1527   66.1463 Br  0  0  0  0  0  0  0  0  0  0  0  0
+ 1065.2400 -607.8625 -169.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
+  974.1014 -687.8818  -72.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
+  884.1593 -612.1210   30.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
+  844.2202 -188.2884  -40.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
+ 1111.7466 -189.3803  -75.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
+  978.6613 -110.9498  -55.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  1  0  0  0  0
+  1  2  2  0  0  0  0
+  1 16  1  0  0  0  0
+  2  3  1  0  0  0  0
+  2  8  1  0  0  0  0
+  3  4  2  0  0  0  0
+  3 15  1  0  0  0  0
+  4  5  1  0  0  0  0
+  4 17  1  0  0  0  0
+  5  6  2  0  0  0  0
+  5 18  1  0  0  0  0
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+  7  8  1  0  0  0  0
+  7 11  2  0  0  0  0
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+  8  9  2  0  0  0  0
+  9 10  1  0  0  0  0
+  9 14  1  0  0  0  0
+ 10 12  2  0  0  0  0
+ 10 20  1  0  0  0  0
+ 11 12  1  0  0  0  0
+ 11 21  1  0  0  0  0
+ 12 22  1  0  0  0  0
+M  END
+>  <ID>
+38
+
+>  <IUPAC Name>
+(1%{P})-2,2'-dibromo-6,6'-dichloro-1,1'-biphenyl
+
+>  <InChI>
+InChI=1S/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H
+
+>  <Comment>
+3D
+
+>  <Isomer>
+2-P
+
+$$$$
+
+  ACD/LABS03022623403D
+
+ 32 33  0  0  0  0  0  0  0  0  2 V2000
+ 1750.5176 -571.3364  -80.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1804.9939 -550.5455  -20.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1858.6106 -607.3187    7.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
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+ 1915.8525 -585.1500   70.9230 N   0  3  0  0  0  0  0  0  0  0  0  0
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+ 1705.0358 -338.1431  132.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
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+ 1603.2056 -518.6179  174.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
+ 1584.9814 -462.0991  -88.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  1  0  0  0  0
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+ 18 31  1  0  0  0  0
+ 24 32  1  0  0  0  0
+M  CHG  4  14   1  15   1  19  -1  21  -1
+M  END
+>  <ID>
+39
+
+>  <IUPAC Name>
+(1%{P})-6,6'-dinitro[1,1'-biphenyl]-2,2'-dicarboxylic acid
+
+>  <InChI>
+InChI=1S/C14H8N2O8/c17-13(18)7-3-1-5-9(15(21)22)11(7)12-8(14(19)20)4-2-6-10(12)16(23)24/h1-6H,(H,17,18)(H,19,20)
+
+>  <Comment>
+3D
+
+>  <Isomer>
+1-P
+
+$$$$
+
+  ACD/LABS03022623403D
+
+ 32 33  0  0  0  0  0  0  0  0  2 V2000
+ 2366.1211 -675.1193   21.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
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+ 2450.5835 -764.7903  -52.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 2386.0500 -752.0714   -1.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 2321.8643 -488.7558   -5.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
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+ 2520.8484 -554.7446  -86.8585 N   0  3  0  0  0  0  0  0  0  0  0  0
+ 2297.7822 -663.3746   76.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
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+ 16 23  2  0  0  0  0
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+ 18 31  1  0  0  0  0
+ 24 32  1  0  0  0  0
+M  CHG  4  14   1  15   1  19  -1  21  -1
+M  END
+>  <ID>
+40
+
+>  <IUPAC Name>
+(1%{M})-6,6'-dinitro[1,1'-biphenyl]-2,2'-dicarboxylic acid
+
+>  <InChI>
+InChI=1S/C14H8N2O8/c17-13(18)7-3-1-5-9(15(21)22)11(7)12-8(14(19)20)4-2-6-10(12)16(23)24/h1-6H,(H,17,18)(H,19,20)
+
+>  <Comment>
+3D
+
+>  <Isomer>
+1-M
+
+$$$$
+
+  ACD/LABS03022623403D
+
+ 36 39  0  0  0  0  0  0  0  0  1 V2000
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+ 20 34  1  0  0  0  0
+ 21 22  1  0  0  0  0
+ 21 35  1  0  0  0  0
+ 22 36  1  0  0  0  0
+M  END
+>  <ID>
+41
+
+>  <IUPAC Name>
+(1%{M})-[1,1'-binaphthalene]-2,2'-diol
+
+>  <InChI>
+InChI=1S/C20H14O2/c21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H
+
+>  <Comment>
+3D
+
+>  <Isomer>
+3-M
+
+$$$$
+
+  ACD/LABS03022623403D
+
+ 36 39  0  0  0  0  0  0  0  0  1 V2000
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+ 20 34  1  0  0  0  0
+ 21 22  1  0  0  0  0
+ 21 35  1  0  0  0  0
+ 22 36  1  0  0  0  0
+M  END
+>  <ID>
+42
+
+>  <IUPAC Name>
+(1%{P})-[1,1'-binaphthalene]-2,2'-diol
+
+>  <InChI>
+InChI=1S/C20H14O2/c21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H
+
+>  <Comment>
+3D
+
+>  <Isomer>
+3-P
+
+$$$$
+
+  ACD/LABS03022623402D
+
+ 14 13  0  0  1  0  0  0  0  0  1 V2000
+  672.0000 -594.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  755.0000 -594.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  630.5001 -522.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  796.4999 -665.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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+  796.5002 -522.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  547.4998 -665.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  671.9992 -737.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  754.9996 -737.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  879.4999 -665.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  672.0004 -450.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  547.5001 -522.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  879.5002 -522.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  755.0008 -450.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  1  3  1  0  0  0  0
+  1  5  2  0  0  0  0
+  2  4  2  0  0  0  0
+  2  6  1  1  0  0  0
+  3 11  1  0  0  0  0
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+  4  9  1  0  0  0  0
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+  5  7  1  0  0  0  0
+  5  8  1  0  0  0  0
+  6 13  1  0  0  0  0
+  6 14  1  0  0  0  0
+M  END
+>  <ID>
+43
+
+>  <InChI>
+InChI=1S/C14H26/c1-9(2)13(10(3)4)14(11(5)6)12(7)8/h9,11H,1-8H3
+
+>  <Comment>
+Atropisomers exists for bulky substituents, so should be recognized while rare
+
+$$$$
+
+  ACD/LABS03022623402D
+
+ 14 14  0  0  1  0  0  0  0  0  1 V2000
+  493.8820-1452.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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+  350.1180-1535.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  421.9942-1328.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  493.8734-1286.4985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+  350.1133-1286.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+  577.1343-1284.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  493.8721-1203.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  278.2378-1411.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  565.7614-1410.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  637.6421-1452.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  1  3  2  0  0  0  0
+  1 13  1  0  0  0  0
+  2  4  2  0  0  0  0
+  3  5  1  1  0  0  0
+  3  7  1  0  0  0  0
+  4  6  1  0  0  0  0
+  5  6  2  0  0  0  0
+  5 12  1  0  0  0  0
+  7  8  1  0  0  0  0
+  7  9  2  0  0  0  0
+  8 10  1  0  0  0  0
+  8 11  1  0  0  0  0
+ 13 14  1  0  0  0  0
+M  END
+>  <ID>
+44
+
+>  <Comment>
+Atropisomers exists for bulky substituents, so should be recognized while rare
+
+$$$$
+
+  ACD/LABS03022623402D
+
+ 19 19  0  0  1  0  0  0  0  0  1 V2000
+ 1543.7472-1174.6802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+ 1471.7451-1133.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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+ 1471.7451-1299.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+ 1471.7451-1050.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1615.7493-1133.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1615.7493-1299.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1687.7515-1258.2631    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+ 1328.2443-1050.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1759.7535-1133.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+ 1328.2443-1133.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1399.7429-1009.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1543.7472-1009.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1687.7515-1174.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1399.7429-1258.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1615.7493-1050.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1831.7556-1174.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+ 1543.7472 -926.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  1  3  1  0  0  0  0
+  1  7  1  0  0  0  0
+  2  4  1  1  0  0  0
+  2  6  2  0  0  0  0
+  3  5  2  0  0  0  0
+  3  8  1  0  0  0  0
+  4 12  2  0  0  0  0
+  4 16  1  0  0  0  0
+  6 13  1  0  0  0  0
+  6 14  1  0  0  0  0
+  7 15  1  0  0  0  0
+  7 17  1  1  0  0  0
+  8  9  1  0  0  0  0
+ 10 13  2  0  0  0  0
+ 10 12  1  0  0  0  0
+ 11 15  1  0  0  0  0
+ 11 18  1  0  0  0  0
+ 14 19  1  0  0  0  0
+M  END
+>  <ID>
+45
+
+>  <Comment>
+Well known pesticide and herbicide. Atropisomers exist
+
+$$$$
+
+  ACD/LABS03022623403D
+
+ 28 33  0  0  1  0  0  0  0  0  1 V2000
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+ 23 24  2  0  0  0  0
+ 25 26  2  0  0  0  0
+ 26 28  1  0  0  0  0
+ 27 28  2  0  0  0  0
+M  END
+>  <ID>
+46
+
+>  <InChI>
+InChI=1S/C24H14N2O2/c1-4-8-20-15(5-1)23(17-9-11-26-14-22(17)28-20)24-16-6-2-3-7-19(16)27-21-10-12-25-13-18(21)24/h1-14H/b24-23-
+
+>  <Comment>
+Special case - needs both double bond config and atropisomer-like descriptor
+
+>  <Isomer>
+Z,M
+
+$$$$
+
+  ACD/LABS03022623403D
+
+ 28 33  0  0  1  0  0  0  0  0  1 V2000
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+ 23 24  2  0  0  0  0
+ 25 26  2  0  0  0  0
+ 26 28  1  0  0  0  0
+ 27 28  2  0  0  0  0
+M  END
+>  <ID>
+47
+
+>  <InChI>
+InChI=1S/C24H14N2O2/c1-4-8-20-15(5-1)23(17-9-11-26-14-22(17)28-20)24-16-6-2-3-7-19(16)27-21-10-12-25-13-18(21)24/h1-14H/b24-23-
+
+>  <Comment>
+Special case - needs both double bond config and atropisomer-like descriptor
+
+>  <Isomer>
+Z,P
+
+$$$$
+
+  ACD/LABS03022623403D
+
+ 28 33  0  0  1  0  0  0  0  0  1 V2000
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+ 25 26  2  0  0  0  0
+ 26 28  1  0  0  0  0
+ 27 28  2  0  0  0  0
+M  END
+>  <ID>
+48
+
+>  <InChI>
+InChI=1S/C24H14N2O2/c1-4-8-20-15(5-1)23(17-9-11-26-14-22(17)28-20)24-16-6-2-3-7-19(16)27-21-10-12-25-13-18(21)24/h1-14H/b24-23+
+
+>  <Comment>
+Special case - needs both double bond config and atropisomer-like descriptor
+
+>  <Isomer>
+E,P
+
+$$$$
+
+  ACD/LABS03022623403D
+
+ 28 33  0  0  1  0  0  0  0  0  1 V2000
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+ 23 24  2  0  0  0  0
+ 25 26  2  0  0  0  0
+ 26 28  1  0  0  0  0
+ 27 28  2  0  0  0  0
+M  END
+>  <ID>
+49
+
+>  <InChI>
+InChI=1S/C24H14N2O2/c1-4-8-20-15(5-1)23(17-9-11-26-14-22(17)28-20)24-16-6-2-3-7-19(16)27-21-10-12-25-13-18(21)24/h1-14H/b24-23+
+
+>  <Comment>
+Special case - needs both double bond config and atropisomer-like descriptor
+
+>  <Isomer>
+E,M
+
+$$$$
diff --git a/INCHI-1-TEST/tests/test_unit/fixtures/atropisomers_test_file_1_v2.sdf b/INCHI-1-TEST/tests/test_unit/fixtures/atropisomers_test_file_1_v2.sdf
new file mode 100644
index 00000000..f6c1634a
--- /dev/null
+++ b/INCHI-1-TEST/tests/test_unit/fixtures/atropisomers_test_file_1_v2.sdf
@@ -0,0 +1,3303 @@
+atropisomers_test_file_1_v2.sdf
+  ChemDraw03052609263D
+
+ 24 25  0  0  0  0  0  0  0  0999 V2000
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+M  SBL   1  1   3
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+M  STY  1   2 SUP
+M  SLB  1   2   2
+M  SAL   2  3  16  17  18
+M  SBL   2  1   6
+M  SMT   2 NO2
+M  SBV   2   6    1.3190    0.7615
+M  STY  1   3 SUP
+M  SLB  1   3   3
+M  SAL   3  3  19  20  21
+M  SBL   3  1   9
+M  SMT   3 NO2
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+M  STY  1   4 SUP
+M  SLB  1   4   4
+M  SAL   4  3  22  23  24
+M  SBL   4  1  12
+M  SMT   4 CO2H
+M  SBV   4  12   -1.3190   -0.7615
+M  END
+>  <Comment>
+t11- or t11-,12-; m0 or m1
+
+>  <ID>
+1
+
+>  <IUPAC Name>
+(1M)-6,6'-dinitro[1,1'-biphenyl]-2,2'-dicarboxylic acid
+
+>  <InChI>
+InChI=1S/C14H8N2O8/c17-13(18)7-3-1-5-9(15(21)22)11(7)12-8(14(19)20)4-2-6-10(12)16(23)24/h1-6H,(H,17,18)(H,19,20)
+
+>  <InChI_new>
+InChI=1S/C14H8N2O8/c17-13(18)7-3-1-5-9(15(21)22)11(7)12-8(14(19)20)4-2-6-10(12)16(23)24/h1-6H,(H,17,18)(H,19,20)/t11-/m0/s1
+
+>  <Isomer>
+1-M
+
+$$$$
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+M  SMT   1 CO2H
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+M  SBL   4  1  12
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+>  <Comment>
+t11- or t11-,12-; m1 or m0
+
+>  <ID>
+2
+
+>  <IUPAC Name>
+(1P)-6,6'-dinitro[1,1'-biphenyl]-2,2'-dicarboxylic acid
+
+>  <InChI>
+InChI=1S/C14H8N2O8/c17-13(18)7-3-1-5-9(15(21)22)11(7)12-8(14(19)20)4-2-6-10(12)16(23)24/h1-6H,(H,17,18)(H,19,20)
+
+>  <Isomer>
+1-P
+
+$$$$
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+M  SBL   4  1  12
+M  SMT   4 CO2H
+M  SBV   4  12   -1.3190   -0.7615
+M  END
+>  <Comment>
+t11- or t11-,12-; m0 or m1
+
+>  <ID>
+3
+
+>  <IUPAC Name>
+(1M)-6,6'-dinitro[1,1'-biphenyl]-2,2'-dicarboxylic acid
+
+>  <InChI>
+InChI=1S/C14H8N2O8/c17-13(18)7-3-1-5-9(15(21)22)11(7)12-8(14(19)20)4-2-6-10(12)16(23)24/h1-6H,(H,17,18)(H,19,20)
+
+>  <Isomer>
+1-M
+
+$$$$
+atropisomers_test_file_1_v2.sdf
+  ChemDraw03052609263D
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+M  SBV   4  12    1.3190   -0.7615
+M  END
+>  <Comment>
+t11- or t11-,12-; m1 or m0
+
+>  <ID>
+4
+
+>  <IUPAC Name>
+(1P)-6,6'-dinitro[1,1'-biphenyl]-2,2'-dicarboxylic acid
+
+>  <InChI>
+InChI=1S/C14H8N2O8/c17-13(18)7-3-1-5-9(15(21)22)11(7)12-8(14(19)20)4-2-6-10(12)16(23)24/h1-6H,(H,17,18)(H,19,20)
+
+>  <Isomer>
+1-P
+
+$$$$
+atropisomers_test_file_1_v2.sdf
+  ChemDraw03052609263D
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+   -2.6379   -0.4771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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+  2  3  1  0      
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+  7 11  2  0      
+  7 13  1  0      
+  8  9  2  0      
+  9 10  1  0      
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+ 10 12  2  0      
+ 11 12  1  0      
+ 13 17  2  0      
+ 13 18  1  0      
+ 14 19  1  0      
+ 14 20  2  0      
+ 15 21  1  0      
+ 15 22  2  0      
+ 16 23  2  0      
+ 16 24  1  0      
+M  CHG  4  14   1  15   1  19  -1  21  -1
+M  END
+>  <Comment>
+t11- or t11-,12-; m0 or m1
+
+>  <ID>
+5
+
+>  <IUPAC Name>
+(1M)-6,6'-dinitro[1,1'-biphenyl]-2,2'-dicarboxylic acid
+
+>  <InChI>
+InChI=1S/C14H8N2O8/c17-13(18)7-3-1-5-9(15(21)22)11(7)12-8(14(19)20)4-2-6-10(12)16(23)24/h1-6H,(H,17,18)(H,19,20)
+
+>  <Isomer>
+1-M
+
+$$$$
+atropisomers_test_file_1_v2.sdf
+  ChemDraw03052609263D
+
+ 24 25  0  0  0  0  0  0  0  0999 V2000
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+  1  2  2  0      
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+  2  3  1  6      
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+  4  5  1  0      
+  5  6  2  0      
+  7  8  1  0      
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+  7 13  1  0      
+  8  9  2  0      
+  9 10  1  0      
+  9 14  1  0      
+ 10 12  2  0      
+ 11 12  1  0      
+ 13 17  2  0      
+ 13 18  1  0      
+ 14 19  1  0      
+ 14 20  2  0      
+ 15 21  1  0      
+ 15 22  2  0      
+ 16 23  2  0      
+ 16 24  1  0      
+M  CHG  4  14   1  15   1  19  -1  21  -1
+M  END
+>  <Comment>
+t11- or t11-,12-; m1 or m0
+
+>  <ID>
+6
+
+>  <IUPAC Name>
+(1P)-6,6'-dinitro[1,1'-biphenyl]-2,2'-dicarboxylic acid
+
+>  <InChI>
+InChI=1S/C14H8N2O8/c17-13(18)7-3-1-5-9(15(21)22)11(7)12-8(14(19)20)4-2-6-10(12)16(23)24/h1-6H,(H,17,18)(H,19,20)
+
+>  <Isomer>
+1-P
+
+$$$$
+atropisomers_test_file_1_v2.sdf
+  ChemDraw03052609263D
+
+ 16 17  0  0  0  0  0  0  0  0999 V2000
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+  1  6  1  0      
+  1  2  2  0      
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+  2  3  1  0      
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+  3  4  2  0      
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+  8  9  1  1      
+  9 10  2  0      
+  9 14  1  0      
+ 10 12  1  0      
+ 11 12  2  0      
+M  END
+>  <Comment>
+t11- or t11-,12-; m0 or m1
+
+>  <ID>
+7
+
+>  <IUPAC Name>
+(1M)-2,2'-dibromo-6,6'-dichloro-1,1'-biphenyl
+
+>  <InChI>
+InChI=1S/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H
+
+>  <Isomer>
+2-M
+
+$$$$
+atropisomers_test_file_1_v2.sdf
+  ChemDraw03052609263D
+
+ 16 17  0  0  0  0  0  0  0  0999 V2000
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+    1.3190   -1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   -2.6379   -0.7615   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  1  0      
+  1  2  2  0      
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+  2  3  1  0      
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+  3  4  2  0      
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+  4  5  1  0      
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+  7 11  2  0      
+  7 13  1  0      
+  8  9  2  0      
+  9 10  1  0      
+  9 14  1  0      
+ 10 12  2  0      
+ 11 12  1  0      
+M  END
+>  <Comment>
+t11- or t11-,12-; m0 or m1
+
+>  <ID>
+8
+
+>  <IUPAC Name>
+(1M)-2,2'-dibromo-6,6'-dichloro-1,1'-biphenyl
+
+>  <InChI>
+InChI=1S/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H
+
+>  <Isomer>
+2-M
+
+$$$$
+atropisomers_test_file_1_v2.sdf
+  ChemDraw03052609263D
+
+ 16 17  0  0  0  0  0  0  0  0999 V2000
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+    1.3189   -3.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   -2.6379   -0.7615   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+    2.6379   -0.7615    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  1  0      
+  1  2  2  0      
+  1 16  1  0      
+  2  3  1  0      
+  2  8  1  0      
+  3  4  2  0      
+  3 15  1  0      
+  4  5  1  0      
+  5  6  2  0      
+  7  8  2  0      
+  7 11  1  0      
+  7 13  1  0      
+  8  9  1  6      
+  9 10  2  0      
+  9 14  1  0      
+ 10 12  1  0      
+ 11 12  2  0      
+M  END
+>  <Comment>
+t11- or t11-,12-; m0 or m1
+
+>  <ID>
+9
+
+>  <IUPAC Name>
+(1M)-2,2'-dibromo-6,6'-dichloro-1,1'-biphenyl
+
+>  <InChI>
+InChI=1S/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H
+
+>  <Isomer>
+2-M
+
+$$$$
+atropisomers_test_file_1_v2.sdf
+  ChemDraw03052609263D
+
+ 16 17  0  0  0  0  0  0  0  0999 V2000
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+  1  6  1  0      
+  1  2  2  0      
+  1 16  1  0      
+  2  3  1  0      
+  2  8  1  0      
+  3  4  2  0      
+  3 15  1  0      
+  4  5  1  0      
+  5  6  2  0      
+  8  7  1  1      
+  7 11  2  0      
+  7 13  1  0      
+  8  9  2  0      
+  9 10  1  0      
+  9 14  1  0      
+ 10 12  2  0      
+ 11 12  1  0      
+M  END
+>  <Comment>
+t11- or t11-,12-; m0 or m1
+
+>  <ID>
+10
+
+>  <IUPAC Name>
+(1M)-2,2'-dibromo-6,6'-dichloro-1,1'-biphenyl
+
+>  <InChI>
+InChI=1S/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H
+
+>  <Isomer>
+2-M
+
+$$$$
+atropisomers_test_file_1_v2.sdf
+  ChemDraw03052609263D
+
+ 16 17  0  0  0  0  0  0  0  0999 V2000
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+    2.6379   -0.7615    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+   -2.6379   -0.7615   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  1  0      
+  1  2  2  0      
+  1 16  1  0      
+  2  3  1  1      
+  2  8  1  0      
+  3  4  2  0      
+  3 15  1  0      
+  4  5  1  0      
+  5  6  2  0      
+  7  8  2  0      
+  7 11  1  0      
+  7 13  1  0      
+  8  9  1  1      
+  9 10  2  0      
+  9 14  1  0      
+ 10 12  1  0      
+ 11 12  2  0      
+M  END
+>  <Comment>
+t11- or t11-,12-; m0 or m1
+
+>  <ID>
+11
+
+>  <IUPAC Name>
+(1M)-2,2'-dibromo-6,6'-dichloro-1,1'-biphenyl
+
+>  <InChI>
+InChI=1S/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H
+
+>  <Isomer>
+2-M
+
+$$$$
+atropisomers_test_file_1_v2.sdf
+  ChemDraw03052609263D
+
+ 16 17  0  0  0  0  0  0  0  0999 V2000
+   -1.3190   -1.5230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0000   -0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.3190   -1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.3190   -3.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0000   -3.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.3190   -3.0460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.3190    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0000    0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.3189    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.3189    3.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.3190    3.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0000    3.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.6379    0.7615    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
+   -2.6379    0.7615    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+    2.6379   -0.7615    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+   -2.6379   -0.7615   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  1  0      
+  1  2  2  0      
+  1 16  1  0      
+  2  3  1  1      
+  2  8  1  0      
+  3  4  2  0      
+  3 15  1  0      
+  4  5  1  0      
+  5  6  2  0      
+  8  7  1  6      
+  7 11  2  0      
+  7 13  1  0      
+  8  9  2  0      
+  9 10  1  0      
+  9 14  1  0      
+ 10 12  2  0      
+ 11 12  1  0      
+M  END
+>  <Comment>
+t11- or t11-,12-; m0 or m1
+
+>  <ID>
+12
+
+>  <IUPAC Name>
+(1M)-2,2'-dibromo-6,6'-dichloro-1,1'-biphenyl
+
+>  <InChI>
+InChI=1S/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H
+
+>  <Isomer>
+2-M
+
+$$$$
+atropisomers_test_file_1_v2.sdf
+  ChemDraw03052609263D
+
+ 16 17  0  0  0  0  0  0  0  0999 V2000
+    1.3190   -1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.0000   -0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.3190   -1.5230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.3190   -3.0460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.0000   -3.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.3189   -3.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.3190    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0000    0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.3189    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.3189    3.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.3190    3.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0000    3.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.6379    0.7615    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
+   -2.6379    0.7615    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+   -2.6379   -0.7615   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+    2.6379   -0.7615    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  1  0      
+  1  2  2  0      
+  1 16  1  0      
+  2  3  1  1      
+  2  8  1  0      
+  3  4  2  0      
+  3 15  1  0      
+  4  5  1  0      
+  5  6  2  0      
+  7  8  2  0      
+  7 11  1  0      
+  7 13  1  0      
+  8  9  1  6      
+  9 10  2  0      
+  9 14  1  0      
+ 10 12  1  0      
+ 11 12  2  0      
+M  END
+>  <Comment>
+t11- or t11-,12-; m0 or m1
+
+>  <ID>
+13
+
+>  <IUPAC Name>
+(1M)-2,2'-dibromo-6,6'-dichloro-1,1'-biphenyl
+
+>  <InChI>
+InChI=1S/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H
+
+>  <Isomer>
+2-M
+
+$$$$
+atropisomers_test_file_1_v2.sdf
+  ChemDraw03052609263D
+
+ 16 17  0  0  0  0  0  0  0  0999 V2000
+    1.3190   -1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.0000   -0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.3190   -1.5230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.3190   -3.0460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.0000   -3.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.3189   -3.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.3190    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0000    0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.3189    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.3189    3.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.3190    3.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0000    3.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.6379    0.7615    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
+   -2.6379    0.7615    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+   -2.6379   -0.7615   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+    2.6379   -0.7615    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  1  0      
+  1  2  2  0      
+  1 16  1  0      
+  2  3  1  1      
+  2  8  1  0      
+  3  4  2  0      
+  3 15  1  0      
+  4  5  1  0      
+  5  6  2  0      
+  8  7  1  1      
+  7 11  2  0      
+  7 13  1  0      
+  8  9  2  0      
+  9 10  1  0      
+  9 14  1  0      
+ 10 12  2  0      
+ 11 12  1  0      
+M  END
+>  <Comment>
+t11- or t11-,12-; m0 or m1
+
+>  <ID>
+14
+
+>  <IUPAC Name>
+(1M)-2,2'-dibromo-6,6'-dichloro-1,1'-biphenyl
+
+>  <InChI>
+InChI=1S/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H
+
+>  <Isomer>
+2-M
+
+$$$$
+atropisomers_test_file_1_v2.sdf
+  ChemDraw03052609263D
+
+ 16 17  0  0  0  0  0  0  0  0999 V2000
+    1.3190   -1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.0000   -0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.3190   -1.5230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.3190   -3.0460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.0000   -3.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.3189   -3.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.3190    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0000    0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.3189    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.3189    3.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.3190    3.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0000    3.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.6379    0.7615    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
+   -2.6379    0.7615    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+   -2.6379   -0.7615   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+    2.6379   -0.7615    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  1  0      
+  1  2  2  0      
+  1 16  1  0      
+  2  3  1  1      
+  2  8  1  0      
+  3  4  2  0      
+  3 15  1  0      
+  4  5  1  0      
+  5  6  2  0      
+  7  8  2  0      
+  7 11  1  0      
+  7 13  1  0      
+  8  9  1  1      
+  9 10  2  0      
+  9 14  1  0      
+ 10 12  1  0      
+ 11 12  2  0      
+M  END
+>  <Comment>
+No stereo
+
+>  <ID>
+15
+
+>  <IUPAC Name>
+2,2'-dibromo-6,6'-dichloro-1,1'-biphenyl
+
+>  <InChI>
+InChI=1S/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H
+
+>  <InChI_new>
+InChI=1S/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H
+
+>  <Isomer>
+2-0
+
+$$$$
+atropisomers_test_file_1_v2.sdf
+  ChemDraw03052609263D
+
+ 16 17  0  0  0  0  0  0  0  0999 V2000
+   -1.3190   -1.5230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.0000   -0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.3190   -1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.3190   -3.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.0000   -3.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.3190   -3.0460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.3190    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0000    0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.3189    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.3189    3.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.3190    3.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0000    3.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.6379    0.7615    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
+   -2.6379    0.7615    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+    2.6379   -0.7615    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+   -2.6379   -0.7615   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  1  0      
+  1  2  2  0      
+  1 16  1  0      
+  2  3  1  6      
+  2  8  1  0      
+  3  4  2  0      
+  3 15  1  0      
+  4  5  1  0      
+  5  6  2  0      
+  8  7  1  6      
+  7 11  2  0      
+  7 13  1  0      
+  8  9  2  0      
+  9 10  1  0      
+  9 14  1  0      
+ 10 12  2  0      
+ 11 12  1  0      
+M  END
+>  <Comment>
+no stereo
+
+>  <ID>
+16
+
+>  <IUPAC Name>
+2,2'-dibromo-6,6'-dichloro-1,1'-biphenyl
+
+>  <InChI>
+InChI=1S/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H
+
+>  <InChI_new>
+InChI=1S/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H
+
+>  <Isomer>
+2-0
+
+$$$$
+atropisomers_test_file_1_v2.sdf
+  ChemDraw03052609263D
+
+ 22 25  0  0  0  0  0  0  0  0999 V2000
+    3.2974   -0.7615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    1.9784   -1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.6595   -0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.6595   -1.5230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.6595   -3.0460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.6595   -3.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.9784   -3.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    3.2974    0.7615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    1.9784    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.6595    0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.6595    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.6595    3.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.9784    3.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.2974    3.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.2974    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.9784    0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.9784   -0.7615   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.2974   -1.5230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.2974   -3.0460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.9784   -3.8075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.9785    3.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.6595    3.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0      
+  2  7  1  0      
+  2  3  2  0      
+  3  4  1  0      
+  3 10  1  0      
+  4  5  1  0      
+  4 17  2  0      
+  5 20  2  0      
+  5  6  1  0      
+  6  7  2  0      
+  8  9  1  0      
+ 10  9  1  1      
+  9 21  2  0      
+ 10 11  2  0      
+ 11 16  1  0      
+ 11 12  1  0      
+ 12 22  2  0      
+ 12 13  1  0      
+ 13 14  2  0      
+ 14 15  1  0      
+ 15 16  2  0      
+ 17 18  1  0      
+ 18 19  2  0      
+ 19 20  1  0      
+ 22 21  1  1      
+M  END
+>  <Comment>
+t19- or t19-,20-; m0 or m1
+
+>  <ID>
+17
+
+>  <IUPAC Name>
+(1M)-[1,1'-binaphthalene]-2,2'-diol
+
+>  <InChI>
+InChI=1S/C20H14O2/c21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H
+
+>  <Isomer>
+3-M
+
+$$$$
+atropisomers_test_file_1_v2.sdf
+  ChemDraw03052609263D
+
+ 22 25  0  0  0  0  0  0  0  0999 V2000
+    3.2974   -0.7615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    1.9784   -1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.6595   -0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.6595   -1.5230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.6595   -3.0460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.6595   -3.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.9784   -3.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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+ 21 22  1  0      
+M  END
+>  <Comment>
+t19- or t19-,20-; m0 or m1
+
+>  <ID>
+18
+
+>  <IUPAC Name>
+(1M)-[1,1'-binaphthalene]-2,2'-diol
+
+>  <InChI>
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+
+>  <Isomer>
+3-M
+
+$$$$
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+ 19 20  1  0      
+ 21 22  1  0      
+M  END
+>  <Comment>
+t19- or t19-,20-; m1 or m0
+
+>  <ID>
+19
+
+>  <IUPAC Name>
+(1P)-[1,1'-binaphthalene]-2,2'-diol
+
+>  <InChI>
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+
+>  <Isomer>
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+
+$$$$
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+M  END
+>  <Comment>
+t19- or t19-,20-; m1 or m0
+
+>  <ID>
+20
+
+>  <IUPAC Name>
+(1P)-[1,1'-binaphthalene]-2,2'-diol
+
+>  <InChI>
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+
+>  <Isomer>
+3-P
+
+$$$$
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+ 21 22  1  0      
+M  END
+>  <Comment>
+t19- or t19-,20-; m1 or m0
+
+>  <ID>
+21
+
+>  <IUPAC Name>
+(1P)-[1,1'-binaphthalene]-2,2'-diol
+
+>  <InChI>
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+
+>  <Isomer>
+3-P
+
+$$$$
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+ 20 21  1  0      
+ 22 23  1  0      
+M  END
+>  <Comment>
+cyclic
+
+>  <ID>
+22
+
+>  <IUPAC Name>
+(8aM)-7,10-dimethoxy-1,3,3a,4,13,13a-hexahydrodibenzo[4,5:6,7]cycloocta[1,2-c]furan
+
+>  <InChI>
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+
+>  <Isomer>
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+
+$$$$
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+  1  2  1  0      
+  1  5  1  0      
+  2  3  1  0      
+  3  6  1  0      
+  3  4  1  0      
+  4 11  1  0      
+  4  5  1  0      
+  6  7  1  0      
+  7 12  2  0      
+  8  7  1  1      
+  8 15  2  0      
+  8  9  1  0      
+  9 10  2  0      
+  9 16  1  0      
+ 10 19  1  0      
+ 10 11  1  0      
+ 12 13  1  0      
+ 13 14  2  0      
+ 14 15  1  0      
+ 14 20  1  0      
+ 16 17  2  0      
+ 17 18  1  0      
+ 17 22  1  0      
+ 18 19  2  0      
+ 20 21  1  0      
+ 22 23  1  0      
+M  END
+>  <Comment>
+cyclic
+
+>  <ID>
+23
+
+>  <IUPAC Name>
+(8aM)-7,10-dimethoxy-1,3,3a,4,13,13a-hexahydrodibenzo[4,5:6,7]cycloocta[1,2-c]furan
+
+>  <InChI>
+InChI=1S/C20H22O3/c1-21-17-5-3-13-7-15-11-23-12-16(15)8-14-4-6-18(22-2)10-20(14)19(13)9-17/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3
+
+>  <Isomer>
+4-M
+
+$$$$
+atropisomers_test_file_1_v2.sdf
+  ChemDraw03052609263D
+
+ 23 26  0  0  0  0  0  0  0  0999 V2000
+    5.2409   -0.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    4.3393    1.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.8894    0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.8894   -0.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    4.3393   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.3664    0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0384    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.2775    0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.2775   -0.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0384   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.3664   -0.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0384    3.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.2775    3.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.5934    3.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.5934    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.5934   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.5934   -3.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.2775   -3.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0384   -3.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.9214    3.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   -5.2409    3.0229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.9214   -3.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   -5.2373   -3.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0      
+  1  5  1  0      
+  2  3  1  0      
+  3  6  1  0      
+  3  4  1  0      
+  4 11  1  0      
+  4  5  1  0      
+  6  7  1  0      
+  7 12  2  0      
+  8  7  1  1      
+  8 15  2  0      
+  8  9  1  0      
+  9 10  1  6      
+  9 16  2  0      
+ 10 19  2  0      
+ 10 11  1  0      
+ 12 13  1  0      
+ 13 14  2  0      
+ 14 15  1  0      
+ 14 20  1  0      
+ 16 17  1  0      
+ 17 18  2  0      
+ 17 22  1  0      
+ 18 19  1  0      
+ 20 21  1  0      
+ 22 23  1  0      
+M  END
+>  <Comment>
+cyclic
+
+>  <ID>
+24
+
+>  <IUPAC Name>
+(8aM)-7,10-dimethoxy-1,3,3a,4,13,13a-hexahydrodibenzo[4,5:6,7]cycloocta[1,2-c]furan
+
+>  <InChI>
+InChI=1S/C20H22O3/c1-21-17-5-3-13-7-15-11-23-12-16(15)8-14-4-6-18(22-2)10-20(14)19(13)9-17/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3
+
+>  <Isomer>
+4-M
+
+$$$$
+atropisomers_test_file_1_v2.sdf
+  ChemDraw03052609263D
+
+ 23 26  0  0  0  0  0  0  0  0999 V2000
+    5.2409   -0.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    4.3393    1.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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+    2.8894   -0.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    4.3393   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.3664    0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0384    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.2775    0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.2775   -0.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0384   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.3664   -0.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0384    3.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.2775    3.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.5934    3.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.5934    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.5934   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.5934   -3.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.2775   -3.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0384   -3.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.9214    3.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   -5.2409    3.0229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.9214   -3.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   -5.2373   -3.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0      
+  1  5  1  0      
+  2  3  1  0      
+  3  6  1  0      
+  3  4  1  0      
+  4 11  1  0      
+  4  5  1  0      
+  6  7  1  0      
+  7 12  2  0      
+  7  8  1  0      
+  8 15  2  0      
+  8  9  1  0      
+  9 10  1  6      
+  9 16  2  0      
+ 10 19  2  0      
+ 10 11  1  0      
+ 12 13  1  0      
+ 13 14  2  0      
+ 14 15  1  0      
+ 14 20  1  0      
+ 16 17  1  0      
+ 17 18  2  0      
+ 17 22  1  0      
+ 18 19  1  0      
+ 20 21  1  0      
+ 22 23  1  0      
+M  END
+>  <Comment>
+cyclic
+
+>  <ID>
+25
+
+>  <IUPAC Name>
+(8aM)-7,10-dimethoxy-1,3,3a,4,13,13a-hexahydrodibenzo[4,5:6,7]cycloocta[1,2-c]furan
+
+>  <InChI>
+InChI=1S/C20H22O3/c1-21-17-5-3-13-7-15-11-23-12-16(15)8-14-4-6-18(22-2)10-20(14)19(13)9-17/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3
+
+>  <Isomer>
+4-M
+
+$$$$
+atropisomers_test_file_1_v2.sdf
+  ChemDraw03052609263D
+
+ 23 26  0  0  0  0  0  0  0  0999 V2000
+    5.2409   -0.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    4.3393    1.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.8894    0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.8894   -0.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    4.3393   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.3664    0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0384    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.2775    0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.2775   -0.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0384   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.3664   -0.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0384    3.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.2775    3.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.5934    3.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.5934    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.5934   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.5934   -3.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.2775   -3.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0384   -3.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.9214    3.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   -5.2409    3.0229   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.9214   -3.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   -5.2373   -3.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0      
+  1  5  1  0      
+  2  3  1  0      
+  3  6  1  0      
+  3  4  1  0      
+  4 11  1  0      
+  4  5  1  0      
+  6  7  1  0      
+  7 12  2  0      
+  7  8  1  0      
+  8 15  2  0      
+  8  9  1  0      
+  9 10  1  1      
+  9 16  2  0      
+ 10 19  2  0      
+ 10 11  1  0      
+ 12 13  1  0      
+ 13 14  2  0      
+ 14 15  1  0      
+ 14 20  1  0      
+ 16 17  1  0      
+ 17 18  2  0      
+ 17 22  1  0      
+ 18 19  1  0      
+ 20 21  1  0      
+ 22 23  1  0      
+M  END
+>  <Comment>
+cyclic
+
+>  <ID>
+26
+
+>  <IUPAC Name>
+(8a%{P})-7,10-dimethoxy-1,3,3a,4,13,13a-hexahydrodibenzo[4,5:6,7]cycloocta[1,2-%{c}]furan
+
+>  <InChI>
+InChI=1S/C20H22O3/c1-21-17-5-3-13-7-15-11-23-12-16(15)8-14-4-6-18(22-2)10-20(14)19(13)9-17/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3
+
+>  <Isomer>
+4-P
+
+$$$$
+atropisomers_test_file_1_v2.sdf
+  ChemDraw03052609262D
+
+ 21 23  0  0  0  0  0  0  0  0999 V2000
+    0.3688   -0.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.3688   -1.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.3457   -0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.3457   -2.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.0602   -0.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.0602   -1.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.3457    0.2962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+    0.3218    0.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.0131    0.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0668    1.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.7582    1.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.0833   -0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.7746   -0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.1287    0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.6808    1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.6189    2.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.4258    2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.7977    0.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.6708    0.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.4958   -1.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.7977   -0.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0      
+  1  3  2  0      
+  1 12  1  0      
+  2  4  2  0      
+  3  5  1  0      
+  3  7  1  0      
+  4  6  1  0      
+  5  6  2  0      
+  5 13  1  0      
+  7  8  1  1      
+  7  9  1  6      
+  8 14  1  0      
+  8 10  2  0      
+  9 11  2  0      
+  9 18  1  0      
+ 10 11  1  0      
+ 10 16  1  0      
+ 12 19  1  0      
+ 12 20  1  0      
+ 12 21  1  0      
+ 14 15  2  0      
+ 15 17  1  0      
+ 16 17  2  0      
+M  END
+>  <Comment>
+C-N bond
+
+>  <ID>
+27
+
+>  <IUPAC Name>
+(1%{M})-1-(2-%{tert}-butyl-6-methylphenyl)-2-methyl-1%{H}-indole
+
+>  <InChI>
+InChI=1S/C20H23N/c1-14-9-8-11-17(20(3,4)5)19(14)21-15(2)13-16-10-6-7-12-18(16)21/h6-13H,1-5H3
+
+>  <Isomer>
+5-M
+
+$$$$
+atropisomers_test_file_1_v2.sdf
+  ChemDraw03052609262D
+
+ 21 23  0  0  0  0  0  0  0  0999 V2000
+    0.6547   -0.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.6583   -1.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.0569   -0.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.0583   -2.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.7681   -0.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.7644   -1.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.0569    0.2945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.7220    0.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.6033    0.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.4678    1.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.3549    1.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.3695   -0.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.4796   -0.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.5293    0.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.0826    1.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.0210    2.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.8284    2.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.3882    0.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.9545    0.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.7827   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.0826   -0.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0      
+  1  3  2  0      
+  1 12  1  0      
+  2  4  2  0      
+  3  5  1  0      
+  3  7  1  0      
+  4  6  1  0      
+  5  6  2  0      
+  5 13  1  0      
+  7  8  1  1      
+  7  9  1  6      
+  8 14  1  0      
+  8 10  2  0      
+  9 11  2  0      
+  9 18  1  0      
+ 10 11  1  0      
+ 10 16  1  0      
+ 12 19  1  0      
+ 12 20  1  0      
+ 12 21  1  0      
+ 14 15  2  0      
+ 15 17  1  0      
+ 16 17  2  0      
+M  END
+>  <Comment>
+C-N bond
+
+>  <ID>
+28
+
+>  <IUPAC Name>
+(1%{M})-1-(2-%{tert}-butyl-6-methylphenyl)-2-methyl-1%{H}-indole
+
+>  <InChI>
+InChI=1S/C20H23N/c1-14-9-8-11-17(20(3,4)5)19(14)21-15(2)13-16-10-6-7-12-18(16)21/h6-13H,1-5H3
+
+>  <InChI_new>
+???
+
+>  <Isomer>
+5-M
+
+$$$$
+atropisomers_test_file_1_v2.sdf
+  ChemDraw03052609262D
+
+ 22 25  0  0  0  0  0  0  0  0999 V2000
+   -0.0000    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.6675    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.6674    0.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.4125    1.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.4124    1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.4744    0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.0264    1.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.9645    2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.7715    2.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.4521    0.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0000   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+    0.6675   -0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.6674   -0.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.4125   -1.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.4124   -1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.4744   -0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.0264   -1.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.9645   -2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.7715   -2.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.4521   -0.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.0652    1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.0652   -1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  1      
+  1  3  1  6      
+  1 11  1  0      
+  2  6  1  0      
+  2  4  2  0      
+  3  5  2  0      
+  3 10  1  0      
+  4  5  1  0      
+  4  8  1  0      
+  6  7  2  0      
+  7  9  1  0      
+  8  9  2  0      
+ 10 21  1  0      
+ 11 12  1  1      
+ 11 13  1  6      
+ 12 16  1  0      
+ 12 14  2  0      
+ 13 15  2  0      
+ 13 20  1  0      
+ 14 15  1  0      
+ 14 18  1  0      
+ 16 17  2  0      
+ 17 19  1  0      
+ 18 19  2  0      
+ 20 22  1  0      
+M  END
+>  <Comment>
+N-N bond
+
+>  <ID>
+29
+
+>  <IUPAC Name>
+(1%{M})-2,2'-diethyl-1,1'-biindole
+
+>  <InChI>
+InChI=1S/C20H20N2/c1-3-17-13-15-9-5-7-11-19(15)21(17)22-18(4-2)14-16-10-6-8-12-20(16)22/h5-14H,3-4H2,1-2H3
+
+>  <Isomer>
+6-M
+
+$$$$
+atropisomers_test_file_1_v2.sdf
+  ChemDraw03052609262D
+
+ 22 25  0  0  0  0  0  0  0  0999 V2000
+   -0.0000    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.6675    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.6674    0.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.4125    1.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.4124    1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.4744    0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.0264    1.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.9645    2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.7715    2.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.4521    0.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0000   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+    0.6675   -0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.6674   -0.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.4125   -1.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.4124   -1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.4744   -0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.0264   -1.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.9645   -2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.7715   -2.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.4521   -0.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.0652    1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.0652   -1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0      
+  1  3  1  0      
+  1 11  1  0      
+  2  6  1  0      
+  2  4  2  0      
+  3  5  2  0      
+  3 10  1  0      
+  4  5  1  0      
+  4  8  1  0      
+  6  7  2  0      
+  7  9  1  0      
+  8  9  2  0      
+ 10 21  1  0      
+ 11 12  1  6      
+ 11 13  1  1      
+ 12 16  1  0      
+ 12 14  2  0      
+ 13 15  2  0      
+ 13 20  1  0      
+ 14 15  1  0      
+ 14 18  1  0      
+ 16 17  2  0      
+ 17 19  1  0      
+ 18 19  2  0      
+ 20 22  1  0      
+M  END
+>  <Comment>
+N-N bond
+
+>  <ID>
+30
+
+>  <IUPAC Name>
+(1%{P})-2,2'-diethyl-1,1'-biindole
+
+>  <InChI>
+InChI=1S/C20H20N2/c1-3-17-13-15-9-5-7-11-19(15)21(17)22-18(4-2)14-16-10-6-8-12-20(16)22/h5-14H,3-4H2,1-2H3
+
+>  <Isomer>
+6-P
+
+$$$$
+atropisomers_test_file_1_v2.sdf
+  ChemDraw03052609262D
+
+ 22 25  0  0  1  0  0  0  0  0999 V2000
+   -0.0000    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.6675    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.6674    0.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.4125    1.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.4124    1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.4744    0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.0264    1.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.9645    2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.7715    2.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.4521    0.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0000   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+    0.6675   -0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.6674   -0.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.4125   -1.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.4124   -1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.4744   -0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.0264   -1.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.9645   -2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.7715   -2.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.4521   -0.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.0652    1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.0652   -1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0      
+  3  1  1  1      
+  1 11  1  0      
+  2  6  1  0      
+  2  4  2  0      
+  3  5  1  0      
+  3 10  1  0      
+  4  5  1  0      
+  4  8  1  0      
+  6  7  2  0      
+  7  9  1  0      
+  8  9  2  0      
+ 10 21  1  0      
+ 11 12  1  6      
+ 11 13  1  1      
+ 12 16  1  0      
+ 12 14  2  0      
+ 13 15  2  0      
+ 13 20  1  0      
+ 14 15  1  0      
+ 14 18  1  0      
+ 16 17  2  0      
+ 17 19  1  0      
+ 18 19  2  0      
+ 20 22  1  0      
+M  END
+>  <Comment>
+no atropisomers? wedge direction? Absent double bond?
+
+>  <ID>
+31
+
+>  <IUPAC Name>
+(2%{R})-2,2'-diethyl-2,3-dihydro-1,1'-biindole
+
+>  <InChI>
+InChI=1S/C20H22N2/c1-3-17-13-15-9-5-7-11-19(15)21(17)22-18(4-2)14-16-10-6-8-12-20(16)22/h5-13,18H,3-4,14H2,1-2H3/t18-/m1/s1
+
+>  <InChI_new>
+InChI=1S/C20H22N2/c1-3-17-13-15-9-5-7-11-19(15)21(17)22-18(4-2)14-16-10-6-8-12-20(16)22/h5-13,18H,3-4,14H2,1-2H3/t18-/m1/s1
+
+>  <Isomer>
+7-0
+
+$$$$
+atropisomers_test_file_1_v2.sdf
+  ChemDraw03052609262D
+
+ 18 20  0  0  1  0  0  0  0  0999 V2000
+    0.2954    0.1060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.3721    0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.9628    0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.1172    1.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.7078    1.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.1790    0.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.7310    1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.6691    1.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.4761    1.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.7475    0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.2954   -0.7190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+    0.9628   -1.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.3721   -1.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.7079   -1.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.1170   -1.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.7698   -1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.1567   -0.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.7698   -1.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  1      
+  1  3  1  6      
+  1 11  1  0      
+  2  6  1  0      
+  2  4  2  0      
+  3  5  2  0      
+  3 10  1  0      
+  4  5  1  0      
+  4  8  1  0      
+  6  7  2  0      
+  7  9  1  0      
+  8  9  2  0      
+ 12 11  1  1      
+ 11 13  1  0      
+ 12 16  1  0      
+ 12 14  1  0      
+ 13 15  1  0      
+ 13 17  1  1      
+ 14 15  2  0      
+ 17 18  1  0      
+M  END
+>  <Comment>
+no atropisomers, absent double bond?
+
+>  <ID>
+32
+
+>  <IUPAC Name>
+1-[(2%{R},5%{S})-2-ethyl-5-methyl-2,5-dihydro-1%{H}-pyrrol-1-yl]-2-methyl-1%{H}-indole
+
+>  <InChI>
+InChI=1S/C16H20N2/c1-4-15-10-9-12(2)17(15)18-13(3)11-14-7-5-6-8-16(14)18/h5-12,15H,4H2,1-3H3/t12-,15+/m0/s1
+
+>  <Isomer>
+8-0
+
+$$$$
+atropisomers_test_file_1_v2.sdf
+  ChemDraw03052609262D
+
+ 16 17  0  0  0  0  0  0  0  0999 V2000
+    0.2954    0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.2954   -0.6027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+    0.9628   -1.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.3720   -1.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.7079   -1.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.1170   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.7698   -0.9161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.1567   -0.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.7698   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.3282   -0.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.4191    0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.0099    0.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.4191    1.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.0099    1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.2954    1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.7244    0.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0      
+  1 11  1  0      
+  1 12  2  0      
+  2  3  1  1      
+  2  4  1  0      
+  3  7  2  0      
+  3  5  1  0      
+  4  6  1  0      
+  4  8  2  0      
+  5  6  2  0      
+  8  9  1  0      
+  8 10  1  0      
+ 11 13  2  0      
+ 12 14  1  0      
+ 12 16  1  0      
+ 13 15  1  0      
+ 14 15  2  0      
+M  END
+>  <Comment>
+C-N bond
+
+>  <ID>
+33
+
+>  <IUPAC Name>
+(1%{P})-1-(2-methylphenyl)-5-(propan-2-ylidene)-1,5-dihydro-2%{H}-pyrrol-2-one
+
+>  <InChI>
+InChI=1S/C14H15NO/c1-10(2)12-8-9-14(16)15(12)13-7-5-4-6-11(13)3/h4-9H,1-3H3
+
+>  <Isomer>
+9-P
+
+$$$$
+atropisomers_test_file_1_v2.sdf
+  ChemDraw03052609262D
+
+ 12 13  0  0  0  0  0  0  0  0999 V2000
+    0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.7144    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.7144    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.7144   -1.6501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.0001   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0      
+  1  3  2  0      
+  2  4  2  0      
+  3  5  1  0      
+  4  6  1  1      
+  4  7  1  0      
+  5  6  2  0      
+  7  8  1  0      
+  7  9  2  0      
+  8 10  2  0      
+  9 11  1  0      
+ 10 12  1  0      
+ 11 12  2  0      
+M  END
+>  <Comment>
+not sure, we can demand more substituents
+
+>  <ID>
+34
+
+>  <IUPAC Name>
+(3%{M})-3,3'-bipyridine
+
+>  <InChI>
+InChI=1S/C10H8N2/c1-3-9(7-11-5-1)10-4-2-6-12-8-10/h1-8H
+
+>  <Isomer>
+10-M
+
+$$$$
+atropisomers_test_file_1_v2.sdf
+  ChemDraw03052609263D
+
+ 12 13  0  0  0  0  0  0  0  0999 V2000
+   -1.3189    3.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.3190    1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0002    3.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0000    0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.3191    3.0460   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+    1.3190    1.5230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0000   -0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.3189   -1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.3190   -1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.3188   -3.0461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.3191   -3.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.0001   -3.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0      
+  1  3  2  0      
+  2  4  2  0      
+  3  5  1  0      
+  4  6  1  1      
+  4  7  1  0      
+  5  6  2  0      
+  7  8  1  0      
+  7  9  2  0      
+  8 10  2  0      
+  9 11  1  0      
+ 10 12  1  0      
+ 11 12  2  0      
+M  END
+>  <Comment>
+not sure, we can demand more substituents
+
+>  <ID>
+35
+
+>  <IUPAC Name>
+(3%{M})-3,3'-bipyridine
+
+>  <InChI>
+InChI=1S/C10H8N2/c1-3-9(7-11-5-1)10-4-2-6-12-8-10/h1-8H
+
+>  <Isomer>
+10-M
+
+$$$$
+atropisomers_test_file_1_v2.sdf
+  ChemDraw03052609263D
+
+ 16 17  0  0  0  0  0  0  0  0999 V2000
+    1.3190   -1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.0000   -0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.3190   -1.5230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.3190   -3.0460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.0000   -3.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.3189   -3.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.3190    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0000    0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.3189    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.3189    3.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.3190    3.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0000    3.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.6379    0.7615    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
+   -2.6379    0.7615    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+   -2.6379   -0.7615   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+    2.6379   -0.7615    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  1  0      
+  1  2  2  0      
+  1 16  1  0      
+  2  3  1  0      
+  2  8  1  0      
+  3  4  2  0      
+  3 15  1  0      
+  4  5  1  0      
+  5  6  2  0      
+  8  7  1  6      
+  7 11  2  0      
+  7 13  1  0      
+  8  9  2  0      
+  9 10  1  0      
+  9 14  1  0      
+ 10 12  2  0      
+ 11 12  1  0      
+M  END
+>  <ID>
+36
+
+>  <IUPAC Name>
+(1%{P})-2,2'-dibromo-6,6'-dichloro-1,1'-biphenyl
+
+>  <InChI>
+InChI=1S/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H
+
+>  <Isomer>
+2-P
+
+$$$$
+atropisomers_test_file_1_v2.sdf
+  ChemDraw03052609263D
+
+ 22 23  0  0  0  0  0  0  0  0999 V2000
+    0.8071   -1.5545   -0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.0691   -0.8135    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.9293   -1.6039    1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.9070   -3.1261    1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.0227   -3.8614    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.8347   -3.0771   -0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.2499    1.5591   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.0657    0.8136    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.3516    1.5992    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.3157    3.1218    0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.2867    3.0799   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0043    3.8610    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.9921    0.4987   -0.4273 Br  0  0  0  0  0  0  0  0  0  0  0  0
+   -2.9921    0.6882    0.5628 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+   -2.0234   -0.6956    2.2800 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+    1.9708   -0.4917   -2.2800 Br  0  0  0  0  0  0  0  0  0  0  0  0
+   -1.5961   -3.7562    1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.0022   -5.0805    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
+    1.5471   -3.6675   -1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.3451    3.7511    0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
+    2.3457    3.6692   -0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0333    5.0805    0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  1  0      
+  1  2  2  0      
+  1 16  1  0      
+  2  3  1  0      
+  2  8  1  0      
+  3  4  2  0      
+  3 15  1  0      
+  4  5  1  0      
+  4 17  1  0      
+  5  6  2  0      
+  5 18  1  0      
+  6 19  1  0      
+  7  8  1  0      
+  7 11  2  0      
+  7 13  1  0      
+  8  9  2  0      
+  9 10  1  0      
+  9 14  1  0      
+ 10 12  2  0      
+ 10 20  1  0      
+ 11 12  1  0      
+ 11 21  1  0      
+ 12 22  1  0      
+M  END
+>  <Comment>
+3D
+
+>  <ID>
+37
+
+>  <IUPAC Name>
+(1%{M})-2,2'-dibromo-6,6'-dichloro-1,1'-biphenyl
+
+>  <InChI>
+InChI=1S/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H
+
+>  <Isomer>
+2-M
+
+$$$$
+atropisomers_test_file_1_v2.sdf
+  ChemDraw03052609263D
+
+ 22 23  0  0  0  0  0  0  0  0999 V2000
+   -0.9752   -1.5974    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.0853   -0.8119   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.7929   -1.5549   -1.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.7813   -3.0772   -1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.1092   -3.8595   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.9878   -3.1191    0.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.2400    1.5705   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.0732    0.8111   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.3742    1.5812    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.3625    3.1037    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.2523    3.0929   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.0487    3.8595    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
+    3.0047    0.5306   -0.4354 Br  0  0  0  0  0  0  0  0  0  0  0  0
+   -3.0047    0.6435    0.3633 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+    1.9009   -0.5854   -2.2484 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+   -2.1691   -0.5941    2.2484 Br  0  0  0  0  0  0  0  0  0  0  0  0
+    1.4863   -3.6708   -1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.1187   -5.0799   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.7026   -3.7458    1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.4059    3.7180    0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
+    2.3053    3.6988   -0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.0384    5.0799    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  1  0      
+  1  2  2  0      
+  1 16  1  0      
+  2  3  1  0      
+  2  8  1  0      
+  3  4  2  0      
+  3 15  1  0      
+  4  5  1  0      
+  4 17  1  0      
+  5  6  2  0      
+  5 18  1  0      
+  6 19  1  0      
+  7  8  1  0      
+  7 11  2  0      
+  7 13  1  0      
+  8  9  2  0      
+  9 10  1  0      
+  9 14  1  0      
+ 10 12  2  0      
+ 10 20  1  0      
+ 11 12  1  0      
+ 11 21  1  0      
+ 12 22  1  0      
+M  END
+>  <Comment>
+3D
+
+>  <ID>
+38
+
+>  <IUPAC Name>
+(1%{P})-2,2'-dibromo-6,6'-dichloro-1,1'-biphenyl
+
+>  <InChI>
+InChI=1S/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H
+
+>  <Isomer>
+2-P
+
+$$$$
+atropisomers_test_file_1_v2.sdf
+  ChemDraw03052609263D
+
+ 32 33  0  0  0  0  0  0  0  0999 V2000
+   -0.8220   -1.1422   -1.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.1789   -0.7602   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.1639   -1.8032    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.1608   -3.2161   -0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.1667   -3.5917   -1.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.8238   -2.5553   -2.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.8740    1.2946    1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.2304    0.7524    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.4254    1.6378   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.5254    3.0504    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.7730    2.7103    1.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.4250    3.5882    1.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.1671    0.4033    1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.5876    1.0654   -1.0762 N   0  3  0  0  0  0  0  0  0  0  0  0
+    2.2156   -1.3960    1.3030 N   0  3  0  0  0  0  0  0  0  0  0  0
+   -1.8934   -0.0715   -2.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.7929   -0.2996    0.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.6681    0.3884    2.9593 O   0  0  0  0  0  0  0  0  0  0  0  0
+    3.8633    1.7711   -1.1922 O   0  5  0  0  0  0  0  0  0  0  0  0
+    2.4060   -0.0964   -1.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
+    2.2185   -0.0323    1.8342 O   0  5  0  0  0  0  0  0  0  0  0  0
+    3.0036   -2.3301    1.8573 O   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.7035    0.5126   -3.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.1051    0.2493   -1.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
+    1.9576   -4.0463   -0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
+    0.1637   -4.7243   -1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.6241   -2.8586   -2.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
+    2.4866    3.7516    0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.6576    3.1421    2.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
+    0.5006    4.7243    1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.5284   -0.1736    3.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.8633    0.8648   -1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  1  0      
+  1  2  2  0      
+  1 16  1  0      
+  2  3  1  0      
+  2  8  1  0      
+  3  4  2  0      
+  3 15  1  0      
+  4  5  1  0      
+  4 25  1  0      
+  5  6  2  0      
+  5 26  1  0      
+  6 27  1  0      
+  7  8  1  0      
+  7 11  2  0      
+  7 13  1  0      
+  8  9  2  0      
+  9 10  1  0      
+  9 14  1  0      
+ 10 12  2  0      
+ 10 28  1  0      
+ 11 12  1  0      
+ 11 29  1  0      
+ 12 30  1  0      
+ 13 17  2  0      
+ 13 18  1  0      
+ 14 19  1  0      
+ 14 20  2  0      
+ 15 21  1  0      
+ 15 22  2  0      
+ 16 23  2  0      
+ 16 24  1  0      
+ 18 31  1  0      
+ 24 32  1  0      
+M  CHG  4  14   1  15   1  19  -1  21  -1
+M  END
+>  <Comment>
+3D
+
+>  <ID>
+39
+
+>  <IUPAC Name>
+(1%{P})-6,6'-dinitro[1,1'-biphenyl]-2,2'-dicarboxylic acid
+
+>  <InChI>
+InChI=1S/C14H8N2O8/c17-13(18)7-3-1-5-9(15(21)22)11(7)12-8(14(19)20)4-2-6-10(12)16(23)24/h1-6H,(H,17,18)(H,19,20)
+
+>  <Isomer>
+1-P
+
+$$$$
+atropisomers_test_file_1_v2.sdf
+  ChemDraw03052609263D
+
+ 32 33  0  0  0  0  0  0  0  0999 V2000
+   -0.0068   -1.9868   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.8082   -0.7984   -0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.9864   -1.0365   -1.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.3608   -2.4517   -2.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.5449   -3.6342   -1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.3593   -3.4005   -0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.8199    1.4369   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.4624    0.7297   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.4633    1.4681    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.1998    2.9083    1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.0791    2.8757   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.0733    3.6130    0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.9186    0.6969   -1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.8162    0.7174    1.1402 N   0  3  0  0  0  0  0  0  0  0  0  0
+    2.8357    0.2246   -2.1623 N   0  3  0  0  0  0  0  0  0  0  0  0
+   -1.2623   -1.7710    0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.5663    0.2216   -2.8024 O   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.3337    0.5603   -1.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
+    3.9586    1.4983    1.6148 O   0  5  0  0  0  0  0  0  0  0  0  0
+    2.9261   -0.6141    1.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
+    2.3009    1.5781   -2.0046 O   0  5  0  0  0  0  0  0  0  0  0  0
+    4.0480    0.0374   -2.7083 O   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.4662   -2.2180    0.4879 O   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.0724   -1.0738    2.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
+    3.3122   -2.6363   -2.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
+    1.8394   -4.7696   -1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.2994   -4.3498   -0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
+    2.0090    3.4962    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.1007    3.4359   -0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.2871    4.7696    0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
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+ 16 24  1  0      
+ 18 31  1  0      
+ 24 32  1  0      
+M  CHG  4  14   1  15   1  19  -1  21  -1
+M  END
+>  <Comment>
+3D
+
+>  <ID>
+40
+
+>  <IUPAC Name>
+(1%{M})-6,6'-dinitro[1,1'-biphenyl]-2,2'-dicarboxylic acid
+
+>  <InChI>
+InChI=1S/C14H8N2O8/c17-13(18)7-3-1-5-9(15(21)22)11(7)12-8(14(19)20)4-2-6-10(12)16(23)24/h1-6H,(H,17,18)(H,19,20)
+
+>  <Isomer>
+1-M
+
+$$$$
+atropisomers_test_file_1_v2.sdf
+  ChemDraw03052609263D
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+ 21 22  1  0      
+ 21 35  1  0      
+ 22 36  1  0      
+M  END
+>  <Comment>
+3D
+
+>  <ID>
+41
+
+>  <IUPAC Name>
+(1%{M})-[1,1'-binaphthalene]-2,2'-diol
+
+>  <InChI>
+InChI=1S/C20H14O2/c21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H
+
+>  <Isomer>
+3-M
+
+$$$$
+atropisomers_test_file_1_v2.sdf
+  ChemDraw03052609263D
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+ 22 36  1  0      
+M  END
+>  <Comment>
+3D
+
+>  <ID>
+42
+
+>  <IUPAC Name>
+(1%{P})-[1,1'-binaphthalene]-2,2'-diol
+
+>  <InChI>
+InChI=1S/C20H14O2/c21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H
+
+>  <Isomer>
+3-P
+
+$$$$
+atropisomers_test_file_1_v2.sdf
+  ChemDraw03052609262D
+
+ 14 13  0  0  0  0  0  0  0  0999 V2000
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+  6 13  1  0      
+  6 14  1  0      
+M  END
+>  <Comment>
+Atropisomers exists for bulky substituents, so should be recognized while rare
+
+>  <ID>
+43
+
+>  <InChI>
+InChI=1S/C14H26/c1-9(2)13(10(3)4)14(11(5)6)12(7)8/h9,11H,1-8H3
+
+$$$$
+atropisomers_test_file_1_v2.sdf
+  ChemDraw03052609262D
+
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+ 13 14  1  0      
+M  END
+>  <Comment>
+Atropisomers exists for bulky substituents, so should be recognized while rare
+
+>  <ID>
+44
+
+$$$$
+atropisomers_test_file_1_v2.sdf
+  ChemDraw03052609262D
+
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+ 11 15  1  0      
+ 11 18  1  0      
+ 14 19  1  0      
+M  END
+>  <Comment>
+Well known pesticide and herbicide. Atropisomers exist
+
+>  <ID>
+45
+
+$$$$
+atropisomers_test_file_1_v2.sdf
+  ChemDraw03052609262D
+
+ 28 33  0  0  0  0  0  0  0  0999 V2000
+    0.7145    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   -2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.4290   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.1434   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.1434   -0.8252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+    1.4288   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.1433   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.4290    2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.1434    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+    1.4290    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.1434    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  3  1  0      
+  1 25  1  0      
+  1  2  2  0      
+  4  2  1  1      
+  2 27  1  0      
+  3  5  1  0      
+  4  6  1  0      
+  4  7  2  0      
+  5 13  1  0      
+  5  6  2  0      
+  6 15  1  0      
+  7  8  1  0      
+  7  9  1  0      
+  8 21  1  0      
+  8 10  2  0      
+  9 17  1  0      
+  9 11  2  0      
+ 10 12  1  0      
+ 10 23  1  0      
+ 11 12  1  0      
+ 11 19  1  0      
+ 13 14  2  0      
+ 14 16  1  0      
+ 15 16  2  0      
+ 17 18  2  0      
+ 18 20  1  0      
+ 19 20  2  0      
+ 21 22  2  0      
+ 22 24  1  0      
+ 23 24  2  0      
+ 25 26  2  0      
+ 26 28  1  0      
+ 27 28  2  0      
+M  END
+>  <Comment>
+Special case - needs both double bond config and atropisomer-like descriptor
+
+>  <ID>
+46
+
+>  <InChI>
+InChI=1S/C24H14N2O2/c1-4-8-20-15(5-1)23(17-9-11-26-14-22(17)28-20)24-16-6-2-3-7-19(16)27-21-10-12-25-13-18(21)24/h1-14H/b24-23-
+
+>  <Isomer>
+Z,M
+
+$$$$
+atropisomers_test_file_1_v2.sdf
+  ChemDraw03052609262D
+
+ 28 33  0  0  0  0  0  0  0  0999 V2000
+    0.7145    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.7145    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.0000    2.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.0000    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   -0.7145    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   -0.7146   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.7144   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.7146   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.0001   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.4289    2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.1434    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.4289    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.1433    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.4290   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.1434   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.1434   -0.8252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+    1.4288   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.1433   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.4290    2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.1434    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+    1.4290    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.1434    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  3  1  0      
+  1 25  1  0      
+  1  2  2  0      
+  4  2  1  6      
+  2 27  1  0      
+  3  5  1  0      
+  4  6  1  0      
+  4  7  2  0      
+  5 13  1  0      
+  5  6  2  0      
+  6 15  1  0      
+  7  8  1  0      
+  7  9  1  0      
+  8 21  1  0      
+  8 10  2  0      
+  9 17  1  0      
+  9 11  2  0      
+ 10 12  1  0      
+ 10 23  1  0      
+ 11 12  1  0      
+ 11 19  1  0      
+ 13 14  2  0      
+ 14 16  1  0      
+ 15 16  2  0      
+ 17 18  2  0      
+ 18 20  1  0      
+ 19 20  2  0      
+ 21 22  2  0      
+ 22 24  1  0      
+ 23 24  2  0      
+ 25 26  2  0      
+ 26 28  1  0      
+ 27 28  2  0      
+M  END
+>  <Comment>
+Special case - needs both double bond config and atropisomer-like descriptor
+
+>  <ID>
+47
+
+>  <InChI>
+InChI=1S/C24H14N2O2/c1-4-8-20-15(5-1)23(17-9-11-26-14-22(17)28-20)24-16-6-2-3-7-19(16)27-21-10-12-25-13-18(21)24/h1-14H/b24-23-
+
+>  <Isomer>
+Z,P
+
+$$$$
+atropisomers_test_file_1_v2.sdf
+  ChemDraw03052609263D
+
+ 28 33  0  0  0  0  0  0  0  0999 V2000
+    1.3191    3.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.3191    1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0000    3.8077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0000    0.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   -1.3189    1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0000   -0.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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+    1.3191   -1.5230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.3189   -3.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.3190   -3.0460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0001   -3.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.6379    3.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.9568    3.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.6378    0.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.9567    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.6380   -0.7617   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    3.9569   -1.5233   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.6379   -3.8075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    3.9568   -3.0462   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.6380   -0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.9570   -1.5232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.6378   -3.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.9569   -3.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.6381    3.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    3.9570    3.0460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+    2.6380    0.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    3.9569    1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  3  1  0      
+  1 25  1  0      
+  1  2  2  0      
+  4  2  1  1      
+  2 27  1  0      
+  3  5  1  0      
+  4  6  1  0      
+  4  7  2  0      
+  5 13  1  0      
+  5  6  2  0      
+  6 15  1  0      
+  7  8  1  0      
+  7  9  1  0      
+  8 21  1  0      
+  8 10  2  0      
+  9 17  1  0      
+  9 11  2  0      
+ 10 12  1  0      
+ 10 23  1  0      
+ 11 12  1  0      
+ 11 19  1  0      
+ 13 14  2  0      
+ 14 16  1  0      
+ 15 16  2  0      
+ 17 18  2  0      
+ 18 20  1  0      
+ 19 20  2  0      
+ 21 22  2  0      
+ 22 24  1  0      
+ 23 24  2  0      
+ 25 26  2  0      
+ 26 28  1  0      
+ 27 28  2  0      
+M  END
+>  <Comment>
+Special case - needs both double bond config and atropisomer-like descriptor
+
+>  <ID>
+48
+
+>  <InChI>
+InChI=1S/C24H14N2O2/c1-4-8-20-15(5-1)23(17-9-11-26-14-22(17)28-20)24-16-6-2-3-7-19(16)27-21-10-12-25-13-18(21)24/h1-14H/b24-23+
+
+>  <Isomer>
+E,P
+
+$$$$
+atropisomers_test_file_1_v2.sdf
+  ChemDraw03052609263D
+
+ 28 33  0  0  0  0  0  0  0  0999 V2000
+    1.3191    3.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.3191    1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0000    3.8077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0000    0.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.3189    3.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.3189    1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0000   -0.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.3190   -1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.3191   -1.5230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.3189   -3.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.3190   -3.0460   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0001   -3.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.6378    3.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.9568    3.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.6378    0.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.9567    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.6380   -0.7617   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    3.9569   -1.5233   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.6379   -3.8075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    3.9568   -3.0461   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.6380   -0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.9570   -1.5232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.6378   -3.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.9569   -3.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.6381    3.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    3.9570    3.0460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+    2.6380    0.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    3.9569    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  3  1  0      
+  1 25  1  0      
+  1  2  2  0      
+  4  2  1  6      
+  2 27  1  0      
+  3  5  1  0      
+  4  6  1  0      
+  4  7  2  0      
+  5 13  1  0      
+  5  6  2  0      
+  6 15  1  0      
+  7  8  1  0      
+  7  9  1  0      
+  8 21  1  0      
+  8 10  2  0      
+  9 17  1  0      
+  9 11  2  0      
+ 10 12  1  0      
+ 10 23  1  0      
+ 11 12  1  0      
+ 11 19  1  0      
+ 13 14  2  0      
+ 14 16  1  0      
+ 15 16  2  0      
+ 17 18  2  0      
+ 18 20  1  0      
+ 19 20  2  0      
+ 21 22  2  0      
+ 22 24  1  0      
+ 23 24  2  0      
+ 25 26  2  0      
+ 26 28  1  0      
+ 27 28  2  0      
+M  END
+>  <Comment>
+Special case - needs both double bond config and atropisomer-like descriptor
+
+>  <ID>
+49
+
+>  <InChI>
+InChI=1S/C24H14N2O2/c1-4-8-20-15(5-1)23(17-9-11-26-14-22(17)28-20)24-16-6-2-3-7-19(16)27-21-10-12-25-13-18(21)24/h1-14H/b24-23+
+
+>  <Isomer>
+E,M
+
+$$$$
diff --git a/INCHI-1-TEST/tests/test_unit/test_atropisomers.cpp b/INCHI-1-TEST/tests/test_unit/test_atropisomers.cpp
new file mode 100644
index 00000000..c8bb5503
--- /dev/null
+++ b/INCHI-1-TEST/tests/test_unit/test_atropisomers.cpp
@@ -0,0 +1,1137 @@
+#include <gtest/gtest.h>
+#include <fstream>
+
+extern "C"
+{
+#include "../../../INCHI-1-SRC/INCHI_BASE/src/inchi_api.h"
+#include "../../../INCHI-1-SRC/INCHI_BASE/src/mode.h"
+}
+
+TEST(test_atropisomers, test_dummy_1_atropisomer)
+{
+    const char *molblock =
+        "atropisomer test mol                                                                  \n"
+        "  Ketcher  2192614182D 1   1.00000     0.00000     0                      \n"
+        "                                                                          \n"
+        " 16 17  0  0  1  0  0  0  0  0999 V2000                                   \n"
+        "    6.7160   -7.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0     \n"
+        "    5.8500   -7.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0     \n"
+        "    4.9840   -7.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0     \n"
+        "    4.9840   -8.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0     \n"
+        "    5.8500   -9.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0     \n"
+        "    6.7160   -8.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0     \n"
+        "    6.7160   -5.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0     \n"
+        "    5.8500   -6.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0     \n"
+        "    4.9840   -5.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0     \n"
+        "    4.9840   -4.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0     \n"
+        "    6.7160   -4.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0     \n"
+        "    5.8500   -4.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0     \n"
+        "    7.5821   -6.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0     \n"
+        "    4.1179   -6.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0     \n"
+        "    4.1179   -7.4749    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0     \n"
+        "    7.5821   -7.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0     \n"
+        "  1  6  1  0  0  0  0                                                     \n"
+        "  1  2  2  0  0  0  0                                                     \n"
+        "  2  3  1  1  0  0  0                                                     \n"
+        "  2  8  1  0  0  0  0                                                     \n"
+        "  3  4  2  0  0  0  0                                                     \n"
+        "  5  4  1  0  0  0  0                                                     \n"
+        "  5  6  2  0  0  0  0                                                     \n"
+        "  8  7  1  1  0  0  0                                                     \n"
+        "  7 11  2  0  0  0  0                                                     \n"
+        "  8  9  2  0  0  0  0                                                     \n"
+        "  9 10  1  0  0  0  0                                                     \n"
+        " 10 12  2  0  0  0  0                                                     \n"
+        " 12 11  1  0  0  0  0                                                     \n"
+        "  7 13  1  0  0  0  0                                                     \n"
+        "  9 14  1  0  0  0  0                                                     \n"
+        "  3 15  1  0  0  0  0                                                     \n"
+        "  1 16  1  0  0  0  0                                                     \n"
+        "M  END                                                                    \n";
+
+    char options[] = "-Atropisomers";
+    inchi_Output output;
+    inchi_Output *poutput = &output;
+    const char expected_inchi[] = "InChI=1B/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H";
+
+    EXPECT_EQ(MakeINCHIFromMolfileText(molblock, options, poutput), 1);
+    EXPECT_STREQ(poutput->szInChI, expected_inchi);
+
+    FreeINCHI(poutput);
+}
+
+TEST(test_atropisomers, test_dummy_2_atropisomer)
+{
+    const char *molblock =
+        "atropisomer test mol                                                     \n"
+        "  Ketcher  2202610402D 1   1.00000     0.00000     0                     \n"
+        "                                                                         \n"
+        " 25 28  0  0  1  0  0  0  0  0999 V2000                                  \n"
+        "    6.2229   -3.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    8.0096   -3.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    7.1896   -3.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    7.8699   -4.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    6.0956   -4.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    6.9105   -5.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    6.0587   -6.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    7.8275   -6.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    6.8777   -6.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    7.9085   -7.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    6.1259   -7.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    7.0613   -8.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    8.4672   -5.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    8.4510   -6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    9.4062   -5.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    9.4009   -6.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "   10.3049   -4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "   10.2817   -6.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "   10.9561   -5.7358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "   10.5172   -3.9146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "   10.4810   -7.5491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    5.4299   -2.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    4.5119   -3.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    5.2852   -8.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    4.3939   -7.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "  3  1  2  0     0  0                                                    \n"
+        "  1  5  1  0     0  0                                                    \n"
+        "  5  6  2  0     0  0                                                    \n"
+        "  6  4  1  1     0  0                                                    \n"
+        "  4  2  2  0     0  0                                                    \n"
+        "  9  7  1  1     0  0                                                    \n"
+        "  7 11  2  0     0  0                                                    \n"
+        " 12 10  2  0     0  0                                                    \n"
+        " 10  8  1  0     0  0                                                    \n"
+        "  8  9  2  0     0  0                                                    \n"
+        "  6  9  1  0     0  0                                                    \n"
+        "  4 13  1  0     0  0                                                    \n"
+        "  8 14  1  0     0  0                                                    \n"
+        " 13 15  1  0     0  0                                                    \n"
+        " 14 16  1  0     0  0                                                    \n"
+        " 15 16  1  0     0  0                                                    \n"
+        " 15 17  1  0     0  0                                                    \n"
+        " 16 18  1  0     0  0                                                    \n"
+        " 17 19  1  0     0  0                                                    \n"
+        " 18 19  1  0     0  0                                                    \n"
+        " 17 20  1  6     0  0                                                    \n"
+        " 18 21  1  1     0  0                                                    \n"
+        "  1 22  1  0     0  0                                                    \n"
+        " 22 23  1  0     0  0                                                    \n"
+        " 11 24  1  0     0  0                                                    \n"
+        " 24 25  1  0     0  0                                                    \n"
+        " 12 11  1  1     0  0                                                    \n"
+        "  3  2  1  1     0  0                                                    \n"
+        "M  END                                                                   \n";
+
+
+    char options[] = "-Atropisomers";
+    inchi_Output output;
+    inchi_Output *poutput = &output;
+    const char expected_inchi[] = "InChI=1B/C20H22O3/c1-21-17-5-3-13-7-15-11-23-12-16(15)8-14-4-6-18(22-2)10-20(14)19(13)9-17/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3";
+
+    EXPECT_EQ(MakeINCHIFromMolfileText(molblock, options, poutput), 1);
+    EXPECT_STREQ(poutput->szInChI, expected_inchi);
+
+    FreeINCHI(poutput);
+}
+
+TEST(test_atropisomers, test_dummy_3_atropismer)
+{
+    const char *molblock =
+        "atropisomer test mol                                                     \n"
+        "  Ketcher  2202610482D 1   1.00000     0.00000     0                     \n"
+        "                                                                         \n"
+        " 22 25  0  0  1  0  0  0  0  0999 V2000                                  \n"
+        "    2.8848   -2.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    4.6152   -2.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    3.7516   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    4.6152   -3.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    2.8848   -3.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    3.7538   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    5.4796   -1.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    6.3468   -2.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    5.4858   -3.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    6.3490   -3.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    2.8348   -5.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    4.5652   -5.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    3.7016   -4.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    4.5652   -6.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    2.8348   -6.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    3.7038   -6.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    5.4296   -4.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    6.2968   -5.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    5.4358   -6.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    6.2990   -6.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    7.2171   -3.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    7.1622   -4.8755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "  3  1  2  0     0  0                                                    \n"
+        "  1  5  1  0     0  0                                                    \n"
+        "  5  6  2  0     0  0                                                    \n"
+        "  6  4  1  0     0  0                                                    \n"
+        "  4  2  1  0     0  0                                                    \n"
+        "  2  3  1  0     0  0                                                    \n"
+        "  4  9  2  0     0  0                                                    \n"
+        "  9 10  1  1     0  0                                                    \n"
+        " 10  8  1  0     0  0                                                    \n"
+        "  7  2  2  0     0  0                                                    \n"
+        " 13 11  2  0     0  0                                                    \n"
+        " 11 15  1  0     0  0                                                    \n"
+        " 15 16  2  0     0  0                                                    \n"
+        " 16 14  1  0     0  0                                                    \n"
+        " 14 12  1  0     0  0                                                    \n"
+        " 12 13  1  0     0  0                                                    \n"
+        " 14 19  2  0     0  0                                                    \n"
+        " 19 20  1  0     0  0                                                    \n"
+        " 20 18  2  0     0  0                                                    \n"
+        " 18 17  1  0     0  0                                                    \n"
+        " 17 12  2  0     0  0                                                    \n"
+        "  9 17  1  0     0  0                                                    \n"
+        " 10 21  1  0     0  0                                                    \n"
+        " 18 22  1  0     0  0                                                    \n"
+        "  7  8  1  1     0  0                                                    \n"
+        "M  END                                                                   \n";
+
+    char options[] = "-Atropisomers";
+    inchi_Output output;
+    inchi_Output *poutput = &output;
+    const char expected_inchi[] = "InChI=1B/C20H16O2/c21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22/h1-11,18,21-22H,12H2";
+
+    EXPECT_EQ(MakeINCHIFromMolfileText(molblock, options, poutput), 1);
+    EXPECT_STREQ(poutput->szInChI, expected_inchi);
+
+    FreeINCHI(poutput);
+}
+
+TEST(test_atropisomers, test_dummy_4_atypical_no_2_rings)
+{
+    const char *molblock =
+        "atropisomer atypical no 2 rings                                                  \n"
+        "  Ketcher  2272612 82D 1   1.00000     0.00000     0                             \n"
+        "                                                                                 \n"
+        " 24 25  0  0  1  0  0  0  0  0999 V2000                                          \n"
+        "    6.7791   -6.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0            \n"
+        "    8.4871   -6.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0            \n"
+        "    7.6347   -6.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0            \n"
+        "    8.4871   -7.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0            \n"
+        "    6.7791   -7.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0            \n"
+        "    7.6369   -8.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0            \n"
+        "    8.8265   -3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0            \n"
+        "    8.8265   -4.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0            \n"
+        "    9.6814   -5.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0            \n"
+        "   10.5363   -4.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0            \n"
+        "   10.5363   -3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0            \n"
+        "    9.6814   -3.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0            \n"
+        "    7.6353   -5.3873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0            \n"
+        "    6.8053   -4.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0            \n"
+        "    6.8529   -3.8671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0            \n"
+        "    5.9276   -5.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0            \n"
+        "    5.0975   -4.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0            \n"
+        "    9.3422   -6.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0            \n"
+        "    5.9243   -6.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0            \n"
+        "    9.3422   -5.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0            \n"
+        "   10.1971   -6.8680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0            \n"
+        "    5.4307   -7.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0            \n"
+        "    6.4179   -5.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0            \n"
+        "    5.0694   -5.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0            \n"
+        "  3  1  1  1     0  0                                                            \n"
+        "  1  5  2  0     0  0                                                            \n"
+        "  5  6  1  0     0  0                                                            \n"
+        "  6  4  2  0     0  0                                                            \n"
+        "  4  2  1  0     0  0                                                            \n"
+        "  2  3  2  0     0  0                                                            \n"
+        " 12  7  1  0     0  0                                                            \n"
+        "  7  8  1  0     0  0                                                            \n"
+        "  8  9  1  0     0  0                                                            \n"
+        "  9 10  1  0     0  0                                                            \n"
+        " 10 11  1  0     0  0                                                            \n"
+        " 11 12  1  0     0  0                                                            \n"
+        "  3 13  1  0     0  0                                                            \n"
+        " 13  8  1  0     0  0                                                            \n"
+        " 13 14  1  6     0  0                                                            \n"
+        " 14 15  2  0     0  0                                                            \n"
+        " 14 16  1  0     0  0                                                            \n"
+        " 16 17  2  0     0  0                                                            \n"
+        "  2 18  1  0     0  0                                                            \n"
+        "  1 19  1  0     0  0                                                            \n"
+        " 18 20  2  0     0  0                                                            \n"
+        " 18 21  1  0     0  0                                                            \n"
+        " 22 19  1  0     0  0                                                            \n"
+        " 19 23  1  0     0  0                                                            \n"
+        " 19 24  1  0     0  0                                                            \n"
+        "M  STY  1   1 SUP                                                                \n"
+        "M  SLB  1   1   1                                                                \n"
+        "M  SAP   1  1  18   0                                                            \n"
+        "M  SAL   1  3  18  20  21                                                        \n"
+        "M  SBL   1  1  19                                                                \n"
+        "M  SMT   1 CONH2                                                                 \n"
+        "M  STY  1   2 SUP                                                                \n"
+        "M  SLB  1   2   2                                                                \n"
+        "M  SAP   2  1  19   0                                                            \n"
+        "M  SAL   2  4  19  22  23  24                                                    \n"
+        "M  SBL   2  1  20                                                                \n"
+        "M  SMT   2 tBu                                                                   \n"
+        "M  END                                                                           \n";
+
+    char options[] = "-Atropisomers";
+    inchi_Output output;
+    inchi_Output *poutput = &output;
+    const char expected_inchi[] = "InChI=1B/C20H28N2O2/c1-5-17(23)22(14-10-7-6-8-11-14)18-15(19(21)24)12-9-13-16(18)20(2,3)4/h5,9,12-14H,1,6-8,10-11H2,2-4H3,(H2,21,24)";
+
+    EXPECT_EQ(MakeINCHIFromMolfileText(molblock, options, poutput), 1);
+    EXPECT_STREQ(poutput->szInChI, expected_inchi);
+
+    FreeINCHI(poutput);
+}
+
+TEST(test_atropisomers, test_dummy_5_no_atropisomer_no_wedge_bonds)
+{
+    const char *molblock =
+        "atropisomer test mol                                                        \n"
+        "  Ketcher  2202613492D 1   1.00000     0.00000     0                        \n"
+        "                                                                            \n"
+        " 33 37  0  0  0  0  0  0  0  0999 V2000                                     \n"
+        "   -4.6637   -1.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "   -3.9945   -1.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "   -4.2024   -2.8147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "   -3.3364   -3.3147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "   -2.5933   -2.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "   -3.0000   -1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "   -2.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "   -3.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "   -2.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "   -1.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "   -1.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "   -1.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "    0.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "    0.0000    1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "   -1.0000    1.7321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "    1.4781    0.6581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "    1.5827   -0.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "    2.4487   -0.8364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "    0.6691   -0.7431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "    0.6342   -1.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "   -0.2487   -2.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "   -0.2836   -3.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "    0.5644   -3.7413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "    1.4474   -3.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "    1.4823   -2.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "    2.3652   -1.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "    3.2133   -2.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "   -1.0968   -1.6821    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "    2.2213    1.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "   -4.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "   -4.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "   -3.2319   -4.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "  1  2  1  0     0  0                                                       \n"
+        "  2  3  2  0     0  0                                                       \n"
+        "  3  4  1  0     0  0                                                       \n"
+        "  4  5  1  0     0  0                                                       \n"
+        "  5  6  2  0     0  0                                                       \n"
+        "  2  6  1  0     0  0                                                       \n"
+        "  6  7  1  0     0  0                                                       \n"
+        "  7  8  1  0     0  0                                                       \n"
+        "  8  9  2  0     0  0                                                       \n"
+        "  9 10  1  0     0  0                                                       \n"
+        " 10 11  2  0     0  0                                                       \n"
+        " 11 12  1  0     0  0                                                       \n"
+        "  7 12  2  0     0  0                                                       \n"
+        " 11 13  1  0     0  0                                                       \n"
+        " 13 14  2  0     0  0                                                       \n"
+        " 14 15  1  0     0  0                                                       \n"
+        " 15 16  2  0     0  0                                                       \n"
+        " 10 16  1  0     0  0                                                       \n"
+        " 14 17  1  0     0  0                                                       \n"
+        " 17 18  1  0     0  0                                                       \n"
+        " 18 19  2  0     0  0                                                       \n"
+        " 18 20  1  0     0  0                                                       \n"
+        " 13 20  1  0     0  0                                                       \n"
+        " 20 21  1  0     0  0                                                       \n"
+        " 21 22  1  0     0  0                                                       \n"
+        " 22 23  2  0     0  0                                                       \n"
+        " 23 24  1  0     0  0                                                       \n"
+        " 24 25  2  0     0  0                                                       \n"
+        " 25 26  1  0     0  0                                                       \n"
+        " 21 26  2  0     0  0                                                       \n"
+        " 26 27  1  0     0  0                                                       \n"
+        " 27 28  1  0     0  0                                                       \n"
+        " 22 29  1  0     0  0                                                       \n"
+        " 17 30  1  0     0  0                                                       \n"
+        "  8 31  1  0     0  0                                                       \n"
+        " 31 32  1  0     0  0                                                       \n"
+        "  4 33  1  0     0  0                                                       \n"
+        "M  END                                                                      \n";
+
+    char options[] = "-Atropisomers";
+    inchi_Output output;
+    inchi_Output *poutput = &output;
+    const char expected_inchi[] = "InChI=1B/C23H21FN6O3/c1-12-15(11-28(2)27-12)13-6-14-17(7-19(13)32-4)26-9-18-21(14)30(23(31)29(18)3)22-16(24)8-25-10-20(22)33-5/h6-11H,1-5H3";
+
+    EXPECT_EQ(MakeINCHIFromMolfileText(molblock, options, poutput), 0);
+    EXPECT_STREQ(poutput->szInChI, expected_inchi);
+
+    FreeINCHI(poutput);
+}
+
+TEST(test_atropisomers, test_dummy_6_two_atropisomer_bonds)
+{
+    const char *molblock =
+        "test mol atropisomer                          \n"
+        "  -INDIGO-02232612272D                        \n"
+        "                                              \n"
+        "  0  0  0  0  0  0  0  0  0  0  0 V3000       \n"
+        "M  V30 BEGIN CTAB                             \n"
+        "M  V30 COUNTS 35 38 0 0 0                     \n"
+        "M  V30 BEGIN ATOM                             \n"
+        "M  V30 1 C 7.64682 -5.78999 0.0 0             \n"
+        "M  V30 2 C 9.47015 -5.85956 0.0 0             \n"
+        "M  V30 3 C 8.58333 -5.30104 0.0 0             \n"
+        "M  V30 4 C 9.42738 -6.91249 0.0 0             \n"
+        "M  V30 5 C 7.60313 -6.84054 0.0 0             \n"
+        "M  V30 6 C 8.49613 -7.40423 0.0 0             \n"
+        "M  V30 7 C 7.83065 -2.75985 0.0 0             \n"
+        "M  V30 8 C 9.58077 -2.8408 0.0 0              \n"
+        "M  V30 9 C 8.73115 -2.29671 0.0 0             \n"
+        "M  V30 10 C 9.53681 -3.85648 0.0 0            \n"
+        "M  V30 11 C 7.7836 -3.77279 0.0 0             \n"
+        "M  V30 12 C 8.64006 -4.32505 0.0 0            \n"
+        "M  V30 13 Br 6.90205 -7.15024 0.0 0           \n"
+        "M  V30 14 Br 10.3254 -7.4481 0.0 0            \n"
+        "M  V30 15 Br 6.93185 -4.22329 0.0 0           \n"
+        "M  V30 16 Br 10.4302 -4.38621 0.0 0           \n"
+        "M  V30 17 Cl 10.4134 -5.37898 0.0 0           \n"
+        "M  V30 18 Cl 6.83923 -5.25149 0.0 0           \n"
+        "M  V30 19 C 8.55343 -8.50701 0.0 0            \n"
+        "M  V30 20 C 7.7261 -9.10432 0.0 0             \n"
+        "M  V30 21 C 7.02177 -10.6261 0.0 0            \n"
+        "M  V30 22 C 7.81179 -10.0708 0.0 0            \n"
+        "M  V30 23 C 6.13959 -10.2141 0.0 0            \n"
+        "M  V30 24 C 6.84915 -8.69665 0.0 0            \n"
+        "M  V30 25 C 6.05278 -9.25201 0.0 0            \n"
+        "M  V30 26 C 5.14001 -8.79074 0.0 0            \n"
+        "M  V30 27 C 3.39085 -8.89047 0.0 0            \n"
+        "M  V30 28 C 4.29687 -9.34501 0.0 0            \n"
+        "M  V30 29 C 3.33353 -7.88488 0.0 0            \n"
+        "M  V30 30 C 5.08172 -7.77981 0.0 0            \n"
+        "M  V30 31 C 4.18147 -7.33019 0.0 0            \n"
+        "M  V30 32 Br 5.94146 -7.18944 0.0 0           \n"
+        "M  V30 33 Br 4.36521 -10.2925 0.0 0           \n"
+        "M  V30 34 Cl 5.34468 -10.7571 0.0 0           \n"
+        "M  V30 35 Cl 6.77442 -7.90166 0.0 0           \n"
+        "M  V30 END ATOM                               \n"
+        "M  V30 BEGIN BOND                             \n"
+        "M  V30 1 1 3 1 CFG=1                          \n"
+        "M  V30 2 2 1 5                                \n"
+        "M  V30 3 1 5 6                                \n"
+        "M  V30 4 2 6 4                                \n"
+        "M  V30 5 1 4 2                                \n"
+        "M  V30 6 2 2 3                                \n"
+        "M  V30 7 2 9 7                                \n"
+        "M  V30 8 1 7 11                               \n"
+        "M  V30 9 2 11 12                              \n"
+        "M  V30 10 1 12 10 CFG=1                       \n"
+        "M  V30 11 2 10 8                              \n"
+        "M  V30 12 1 8 9                               \n"
+        "M  V30 13 1 12 3                              \n"
+        "M  V30 14 1 5 13                              \n"
+        "M  V30 15 1 4 14                              \n"
+        "M  V30 16 1 11 15                             \n"
+        "M  V30 17 1 10 16                             \n"
+        "M  V30 18 1 2 17                              \n"
+        "M  V30 19 1 1 18                              \n"
+        "M  V30 20 1 6 19                              \n"
+        "M  V30 21 1 19 20                             \n"
+        "M  V30 22 2 22 20                             \n"
+        "M  V30 23 1 20 24                             \n"
+        "M  V30 24 2 24 25                             \n"
+        "M  V30 25 1 25 23 CFG=1                       \n"
+        "M  V30 26 2 23 21                             \n"
+        "M  V30 27 1 21 22                             \n"
+        "M  V30 28 1 25 26                             \n"
+        "M  V30 29 2 28 26                             \n"
+        "M  V30 30 1 26 30 CFG=1                       \n"
+        "M  V30 31 2 30 31                             \n"
+        "M  V30 32 1 31 29                             \n"
+        "M  V30 33 2 29 27                             \n"
+        "M  V30 34 1 27 28                             \n"
+        "M  V30 35 1 30 32                             \n"
+        "M  V30 36 1 28 33                             \n"
+        "M  V30 37 1 23 34                             \n"
+        "M  V30 38 1 24 35                             \n"
+        "M  V30 END BOND                               \n"
+        "M  V30 BEGIN COLLECTION                       \n"
+        "M  V30 MDLV30/STEABS ATOMS=(4 3 12 25 26)     \n"
+        "M  V30 END COLLECTION                         \n"
+        "M  V30 END CTAB                               \n"
+        "M  END                                        \n";
+
+    char options[] = "-Atropisomers";
+    inchi_Output output;
+    inchi_Output *poutput = &output;
+    const char expected_inchi[] = "InChI=1B/C25H10Br6Cl4/c26-12-3-1-4-13(27)17(12)19-16(32)8-7-10(23(19)33)9-11-21(30)24(34)20(25(35)22(11)31)18-14(28)5-2-6-15(18)29/h1-8H,9H2";
+
+    EXPECT_EQ(MakeINCHIFromMolfileText(molblock, options, poutput), 0);
+    EXPECT_STREQ(poutput->szInChI, expected_inchi);
+
+    FreeINCHI(poutput);
+}
+
+TEST(test_atropisomers, test_dummy_7_no_atropisomer_1)
+{
+    const char *molblock =
+        "non-atropisomer test mol                                                 \n"
+        "  Ketcher  2202614 02D 1   1.00000     0.00000     0                     \n"
+        "                                                                         \n"
+        " 14 15  0  0  1  0  0  0  0  0999 V2000                                  \n"
+        "   -0.6402   -0.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    1.0902   -0.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    0.2266    0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    1.0902   -1.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "   -0.6402   -1.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    0.2288   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    1.9546    0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    2.8218   -0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    1.9608   -1.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    2.8240   -1.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    1.9548    1.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    0.2272    1.0750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    0.2327   -2.9250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    1.9640   -2.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "  3  1  1  0     0  0                                                    \n"
+        "  1  5  2  0     0  0                                                    \n"
+        "  5  6  1  0     0  0                                                    \n"
+        "  6  4  2  0     0  0                                                    \n"
+        "  4  2  1  0     0  0                                                    \n"
+        "  2  3  2  0     0  0                                                    \n"
+        "  4  9  1  6     0  0                                                    \n"
+        "  9 10  2  0     0  0                                                    \n"
+        " 10  8  1  0     0  0                                                    \n"
+        "  8  7  2  0     0  0                                                    \n"
+        "  7 11  1  0     0  0                                                    \n"
+        "  3 12  1  0     0  0                                                    \n"
+        "  6 13  1  0     0  0                                                    \n"
+        "  9 14  1  0     0  0                                                    \n"
+        "  2  7  1  1     0  0                                                    \n"
+        "M  END                                                                   \n";
+
+    char options[] = "-Atropisomers";
+    inchi_Output output;
+    inchi_Output *poutput = &output;
+    const char expected_inchi[] = "InChI=1B/C12H10Br2/c1-7-3-4-8(2)12-10(14)6-5-9(13)11(7)12/h3-6H,1-2H3";
+
+    EXPECT_EQ(MakeINCHIFromMolfileText(molblock, options, poutput), 1);
+    EXPECT_STREQ(poutput->szInChI, expected_inchi);
+
+    FreeINCHI(poutput);
+}
+
+TEST(test_atropisomers, test_dummy_8_no_atropisomer)
+{
+    const char *molblock =
+        "no atropisomer                                                              \n"
+        "  Ketcher  2272613152D 1   1.00000     0.00000     0                        \n"
+        "                                                                            \n"
+        " 19 22  0  0  1  0  0  0  0  0999 V2000                                     \n"
+        "    1.7386   -5.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "    3.4728   -5.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "    2.6073   -4.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "    3.4728   -6.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "    1.7386   -6.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "    2.6095   -6.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "    4.3393   -4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "    5.2084   -5.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "    4.3455   -6.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "    5.2106   -6.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "    6.0695   -4.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "    6.9354   -5.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "    6.0800   -6.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "    6.9398   -6.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "    4.3470   -3.9142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "    6.0676   -3.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "    5.2026   -3.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "    4.3487   -7.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "    6.0854   -7.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0       \n"
+        "  3  1  2  0     0  0                                                       \n"
+        "  1  5  1  0     0  0                                                       \n"
+        "  5  6  2  0     0  0                                                       \n"
+        "  6  4  1  0     0  0                                                       \n"
+        "  4  2  2  0     0  0                                                       \n"
+        "  2  3  1  0     0  0                                                       \n"
+        "  4  9  1  0     0  0                                                       \n"
+        "  9 10  2  0     0  0                                                       \n"
+        " 10  8  1  0     0  0                                                       \n"
+        "  8  7  2  0     0  0                                                       \n"
+        "  7  2  1  0     0  0                                                       \n"
+        " 10 13  1  1     0  0                                                       \n"
+        " 13 14  2  0     0  0                                                       \n"
+        " 14 12  1  0     0  0                                                       \n"
+        " 12 11  2  0     0  0                                                       \n"
+        " 11 16  1  0     0  0                                                       \n"
+        " 16 17  2  0     0  0                                                       \n"
+        " 17 15  1  0     0  0                                                       \n"
+        " 15  7  1  0     0  0                                                       \n"
+        "  9 18  1  0     0  0                                                       \n"
+        " 13 19  1  0     0  0                                                       \n"
+        "  8 11  1  6     0  0                                                       \n"
+        "M  END                                                                      \n";
+
+    char options[] = "-Atropisomers";
+    inchi_Output output;
+    inchi_Output *poutput = &output;
+    const char expected_inchi[] = "InChI=1B/C18H14O/c1-11-7-8-13-9-10-19-18-15-6-4-3-5-14(15)12(2)16(11)17(13)18/h3-10H,1-2H3";
+
+    EXPECT_EQ(MakeINCHIFromMolfileText(molblock, options, poutput), 1);
+    EXPECT_STREQ(poutput->szInChI, expected_inchi);
+
+    FreeINCHI(poutput);
+}
+
+TEST(test_atropisomers, test_dummy_9_no_atropisomer)
+{
+    const char *molblock =
+        "no atropisomer                                                            \n"
+        "  Ketcher  2272613262D 1   1.00000     0.00000     0                      \n"
+        "                                                                          \n"
+        " 11 12  0  0  1  0  0  0  0  0999 V2000                                   \n"
+        "   10.0575   -5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0     \n"
+        "   11.7917   -5.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0     \n"
+        "   10.9262   -5.0272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0     \n"
+        "   11.7917   -6.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0     \n"
+        "   10.0575   -6.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0     \n"
+        "   10.9284   -7.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0     \n"
+        "   13.3281   -6.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0     \n"
+        "   12.7485   -5.2267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0     \n"
+        "   12.7368   -6.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0     \n"
+        "   10.9323   -8.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0     \n"
+        "   13.0431   -7.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0     \n"
+        "  3  1  1  0     0  0                                                     \n"
+        "  1  5  2  0     0  0                                                     \n"
+        "  5  6  1  0     0  0                                                     \n"
+        "  6  4  2  0     0  0                                                     \n"
+        "  4  2  1  0     0  0                                                     \n"
+        "  2  3  1  1     0  0                                                     \n"
+        "  4  9  1  1     0  0                                                     \n"
+        "  9  7  2  0     0  0                                                     \n"
+        "  7  8  1  0     0  0                                                     \n"
+        "  8  2  2  0     0  0                                                     \n"
+        "  6 10  1  0     0  0                                                     \n"
+        "  9 11  1  0     0  0                                                     \n"
+        "M  END                                                                    \n";
+
+    char options[] = "-Atropisomers";
+    inchi_Output output;
+    inchi_Output *poutput = &output;
+    const char expected_inchi[] = "InChI=1B/C9H9NO/c1-6-3-4-11-9-8(6)7(2)5-10-9/h3-5H,1-2H3";
+
+    EXPECT_EQ(MakeINCHIFromMolfileText(molblock, options, poutput), 1);
+    EXPECT_STREQ(poutput->szInChI, expected_inchi);
+
+    FreeINCHI(poutput);
+}
+
+TEST(test_atropisomers, test_dummy_10_no_atropisomer)
+{
+    const char *molblock =
+        "no atropisomer                                                          \n"
+        "  Ketcher  2272613352D 1   1.00000     0.00000     0                    \n"
+        "                                                                        \n"
+        " 13 15  0  0  1  0  0  0  0  0999 V2000                                 \n"
+        "    6.1045   -3.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0   \n"
+        "    7.8417   -4.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0   \n"
+        "    7.0986   -3.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0   \n"
+        "    7.5866   -5.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0   \n"
+        "    5.8981   -4.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0   \n"
+        "    6.6718   -5.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0   \n"
+        "    5.9176   -6.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0   \n"
+        "    7.5935   -6.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0   \n"
+        "    6.6749   -6.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0   \n"
+        "    7.8562   -7.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0   \n"
+        "    6.1260   -7.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0   \n"
+        "    7.1229   -8.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0   \n"
+        "    8.2186   -5.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0   \n"
+        "  3  1  2  0     0  0                                                   \n"
+        "  1  5  1  0     0  0                                                   \n"
+        "  5  6  2  0     0  0                                                   \n"
+        "  6  4  1  1     0  0                                                   \n"
+        "  4  2  2  0     0  0                                                   \n"
+        "  9  7  1  1     0  0                                                   \n"
+        "  7 11  2  0     0  0                                                   \n"
+        " 12 10  2  0     0  0                                                   \n"
+        " 10  8  1  0     0  0                                                   \n"
+        "  8  9  2  0     0  0                                                   \n"
+        "  6  9  1  0     0  0                                                   \n"
+        "  4 13  1  0     0  0                                                   \n"
+        " 13  8  1  0     0  0                                                   \n"
+        "  3  2  1  1     0  0                                                   \n"
+        " 12 11  1  1     0  0                                                   \n"
+        "M  END                                                                  \n";
+
+    char options[] = "-Atropisomers";
+    inchi_Output output;
+    inchi_Output *poutput = &output;
+    const char expected_inchi[] = "InChI=1B/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2";
+
+    EXPECT_EQ(MakeINCHIFromMolfileText(molblock, options, poutput), 1);
+    EXPECT_STREQ(poutput->szInChI, expected_inchi);
+
+    FreeINCHI(poutput);
+}
+
+TEST(test_atropisomers, test_dummy_11_no_atropisomer_3_fragments)
+{
+    const char *molblock =
+        "no atropisomers 3 fragments                                              \n"
+        "  Ketcher  2272613322D 1   1.00000     0.00000     0                     \n"
+        "                                                                         \n"
+        " 43 50  0  0  1  0  0  0  0  0999 V2000                                  \n"
+        "    6.1045   -3.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    7.8417   -4.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    7.0986   -3.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    7.5866   -5.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    5.8981   -4.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    6.6718   -5.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    5.9176   -6.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    7.5935   -6.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    6.6749   -6.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    7.8562   -7.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    6.1260   -7.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    7.1229   -8.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    8.2186   -5.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    9.5037   -3.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "   11.2375   -3.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "   10.3782   -3.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "   11.2430   -4.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    9.5000   -4.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "   10.3729   -5.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    9.5486   -6.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "   11.2820   -6.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "   10.3915   -6.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "   11.3184   -7.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    9.5860   -7.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "   10.4799   -8.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "   12.1187   -5.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "   12.1416   -6.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "   14.4400   -3.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "   16.1721   -3.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "   15.3591   -3.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "   16.0862   -4.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "   14.3481   -4.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "   15.1682   -5.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "   14.1926   -6.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "   15.9249   -6.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "   15.0897   -6.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "   15.8590   -7.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "   14.1208   -7.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "   14.9645   -8.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "   16.9116   -5.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "   16.8379   -6.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "   13.4463   -5.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "   13.3619   -6.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "  3  1  2  0     0  0                                                    \n"
+        "  1  5  1  0     0  0                                                    \n"
+        "  5  6  2  0     0  0                                                    \n"
+        "  6  4  1  1     0  0                                                    \n"
+        "  4  2  2  0     0  0                                                    \n"
+        "  9  7  1  1     0  0                                                    \n"
+        "  7 11  2  0     0  0                                                    \n"
+        " 12 10  2  0     0  0                                                    \n"
+        " 10  8  1  0     0  0                                                    \n"
+        "  8  9  2  0     0  0                                                    \n"
+        "  6  9  1  0     0  0                                                    \n"
+        "  4 13  1  0     0  0                                                    \n"
+        " 13  8  1  0     0  0                                                    \n"
+        " 16 14  2  0     0  0                                                    \n"
+        " 14 18  1  0     0  0                                                    \n"
+        " 18 19  2  0     0  0                                                    \n"
+        " 19 17  1  1     0  0                                                    \n"
+        " 17 15  2  0     0  0                                                    \n"
+        " 22 20  1  1     0  0                                                    \n"
+        " 20 24  2  0     0  0                                                    \n"
+        " 25 23  2  0     0  0                                                    \n"
+        " 23 21  1  0     0  0                                                    \n"
+        " 21 22  2  0     0  0                                                    \n"
+        " 19 22  1  0     0  0                                                    \n"
+        " 17 26  1  0     0  0                                                    \n"
+        " 26 27  2  0     0  0                                                    \n"
+        " 27 21  1  0     0  0                                                    \n"
+        " 30 28  2  0     0  0                                                    \n"
+        " 28 32  1  0     0  0                                                    \n"
+        " 32 33  2  0     0  0                                                    \n"
+        " 33 31  1  1     0  0                                                    \n"
+        " 31 29  2  0     0  0                                                    \n"
+        " 36 34  1  1     0  0                                                    \n"
+        " 34 38  2  0     0  0                                                    \n"
+        " 39 37  2  0     0  0                                                    \n"
+        " 37 35  1  0     0  0                                                    \n"
+        " 35 36  2  0     0  0                                                    \n"
+        " 33 36  1  0     0  0                                                    \n"
+        " 31 40  1  0     0  0                                                    \n"
+        " 35 41  1  0     0  0                                                    \n"
+        " 41 40  2  0     0  0                                                    \n"
+        " 32 42  1  0     0  0                                                    \n"
+        " 42 43  2  0     0  0                                                    \n"
+        " 43 34  1  0     0  0                                                    \n"
+        "  3  2  1  1     0  0                                                    \n"
+        " 12 11  1  1     0  0                                                    \n"
+        " 16 15  1  1     0  0                                                    \n"
+        " 25 24  1  1     0  0                                                    \n"
+        " 30 29  1  1     0  0                                                    \n"
+        " 39 38  1  1     0  0                                                    \n"
+        "M  END                                                                   \n";
+
+    char options[] = "-Atropisomers";
+    inchi_Output output;
+    inchi_Output *poutput = &output;
+    const char expected_inchi[] = "InChI=1B/C16H10.C14H10.C13H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-10H;1-10H;1-8H,9H2";
+
+    EXPECT_EQ(MakeINCHIFromMolfileText(molblock, options, poutput), 1);
+    EXPECT_STREQ(poutput->szInChI, expected_inchi);
+
+    FreeINCHI(poutput);
+}
+
+TEST(test_atropisomers, test_dummy_12_atropisomer)
+{
+    const char *molblock =
+        "atropisomer test mol                                                      \n"
+        "  Ketcher  2272615132D 1   1.00000     0.00000     0                      \n"
+        "                                                                          \n"
+        " 15 17  0  0  1  0  0  0  0  0999 V2000                                   \n"
+        "    5.4357   -3.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0     \n"
+        "    7.1745   -3.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0     \n"
+        "    6.3067   -2.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0     \n"
+        "    7.1745   -4.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0     \n"
+        "    5.4357   -4.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0     \n"
+        "    6.3090   -4.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0     \n"
+        "    5.4357   -6.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0     \n"
+        "    7.1745   -6.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0     \n"
+        "    6.3067   -6.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0     \n"
+        "    7.1745   -7.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0     \n"
+        "    5.4357   -7.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0     \n"
+        "    6.3090   -8.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0     \n"
+        "    8.0449   -6.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0     \n"
+        "    8.0452   -4.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0     \n"
+        "    8.2722   -5.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0     \n"
+        "  3  1  2  0     0  0                                                     \n"
+        "  1  5  1  0     0  0                                                     \n"
+        "  5  6  2  0     0  0                                                     \n"
+        "  6  4  1  1     0  0                                                     \n"
+        "  4  2  2  0     0  0                                                     \n"
+        "  9  7  1  1     0  0                                                     \n"
+        "  7 11  2  0     0  0                                                     \n"
+        " 12 10  2  0     0  0                                                     \n"
+        " 10  8  1  0     0  0                                                     \n"
+        "  8  9  2  0     0  0                                                     \n"
+        "  6  9  1  0     0  0                                                     \n"
+        "  8 13  1  0     0  0                                                     \n"
+        "  4 14  1  0     0  0                                                     \n"
+        " 14 15  1  0     0  0                                                     \n"
+        " 13 15  1  0     0  0                                                     \n"
+        "  3  2  1  1     0  0                                                     \n"
+        " 12 11  1  1     0  0                                                     \n"
+        "M  END                                                                    \n";
+
+    char options[] = "-Atropisomers";
+    inchi_Output output;
+    inchi_Output *poutput = &output;
+    const char expected_inchi[] = "InChI=1B/C15H14/c1-3-10-14-12(6-1)8-5-9-13-7-2-4-11-15(13)14/h1-4,6-7,10-11H,5,8-9H2";
+
+    EXPECT_EQ(MakeINCHIFromMolfileText(molblock, options, poutput), 1);
+    EXPECT_STREQ(poutput->szInChI, expected_inchi);
+
+    FreeINCHI(poutput);
+}
+
+TEST(test_atropisomers, test_dummy_13_atropisomer_Caryophyllene)
+{
+    const char *molblock =
+        "5281515 Caryophyllene                                                      \n"
+        "  -OEChem-03022602172D                                                     \n"
+        "                                                                           \n"
+        " 39 40  0     1  0  0  0  0  0999 V2000                                    \n"
+        "    2.9665    1.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0      \n"
+        "    2.7095    0.2553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0      \n"
+        "    3.6754   -0.0036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0      \n"
+        "    3.9404    0.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0      \n"
+        "    2.4507   -0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0      \n"
+        "    3.2233    2.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0      \n"
+        "    2.0000    1.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0      \n"
+        "    4.5415    0.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0      \n"
+        "    2.9507   -1.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0      \n"
+        "    5.4075   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0      \n"
+        "    3.8167   -1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0      \n"
+        "    5.5488   -1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0      \n"
+        "    4.5415    1.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0      \n"
+        "    4.6827   -1.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0      \n"
+        "    3.8167   -0.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0      \n"
+        "    1.8880    0.4736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0      \n"
+        "    3.7864   -0.8463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0      \n"
+        "    4.5388    0.8072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0      \n"
+        "    4.1017    1.5679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0      \n"
+        "    1.9137   -0.4007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0      \n"
+        "    2.0123   -1.1491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0      \n"
+        "    3.8225    2.0375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0      \n"
+        "    3.3825    2.7959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0      \n"
+        "    2.6241    2.3559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0      \n"
+        "    2.1592    2.0863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0      \n"
+        "    1.4008    1.6463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0      \n"
+        "    1.8408    0.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0      \n"
+        "    2.4137   -1.8867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0      \n"
+        "    3.2607   -2.1136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0      \n"
+        "    6.0251   -0.0576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0      \n"
+        "    5.5939    0.5877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0      \n"
+        "    5.7860   -1.6495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0      \n"
+        "    6.1476   -0.9162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0      \n"
+        "    5.0784    1.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0      \n"
+        "    4.0045    1.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0      \n"
+        "    4.6827   -2.1967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0      \n"
+        "    4.4367   -0.0767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0      \n"
+        "    3.8167    0.5433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0      \n"
+        "    3.1967   -0.0767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0      \n"
+        "  1  2  1  0  0  0  0                                                      \n"
+        "  1  4  1  0  0  0  0                                                      \n"
+        "  1  6  1  0  0  0  0                                                      \n"
+        "  1  7  1  0  0  0  0                                                      \n"
+        "  2  3  1  0  0  0  0                                                      \n"
+        "  2  5  1  0  0  0  0                                                      \n"
+        "  2 16  1  6  0  0  0                                                      \n"
+        "  3  4  1  0  0  0  0                                                      \n"
+        "  3  8  1  0  0  0  0                                                      \n"
+        "  3 17  1  1  0  0  0                                                      \n"
+        "  4 18  1  0  0  0  0                                                      \n"
+        "  4 19  1  0  0  0  0                                                      \n"
+        "  5  9  1  0  0  0  0                                                      \n"
+        "  5 20  1  0  0  0  0                                                      \n"
+        "  5 21  1  0  0  0  0                                                      \n"
+        "  6 22  1  0  0  0  0                                                      \n"
+        "  6 23  1  0  0  0  0                                                      \n"
+        "  6 24  1  0  0  0  0                                                      \n"
+        "  7 25  1  0  0  0  0                                                      \n"
+        "  7 26  1  0  0  0  0                                                      \n"
+        "  7 27  1  0  0  0  0                                                      \n"
+        "  8 10  1  0  0  0  0                                                      \n"
+        "  8 13  2  0  0  0  0                                                      \n"
+        "  9 11  1  0  0  0  0                                                      \n"
+        "  9 28  1  0  0  0  0                                                      \n"
+        "  9 29  1  0  0  0  0                                                      \n"
+        " 10 12  1  0  0  0  0                                                      \n"
+        " 10 30  1  0  0  0  0                                                      \n"
+        " 10 31  1  0  0  0  0                                                      \n"
+        " 11 14  2  0  0  0  0                                                      \n"
+        " 11 15  1  0  0  0  0                                                      \n"
+        " 12 14  1  0  0  0  0                                                      \n"
+        " 12 32  1  0  0  0  0                                                      \n"
+        " 12 33  1  0  0  0  0                                                      \n"
+        " 13 34  1  0  0  0  0                                                      \n"
+        " 13 35  1  0  0  0  0                                                      \n"
+        " 14 36  1  0  0  0  0                                                      \n"
+        " 15 37  1  0  0  0  0                                                      \n"
+        " 15 38  1  0  0  0  0                                                      \n"
+        " 15 39  1  0  0  0  0                                                      \n"
+        "M  END                                                                     \n";
+
+    char options[] = "-Atropisomers";
+    inchi_Output output;
+    inchi_Output *poutput = &output;
+    const char expected_inchi[] = "InChI=1B/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1";
+
+    EXPECT_EQ(MakeINCHIFromMolfileText(molblock, options, poutput), 1);
+    EXPECT_STREQ(poutput->szInChI, expected_inchi);
+
+    FreeINCHI(poutput);
+}
+
+TEST(test_atropisomers, test_dummy_14_atropisomer)
+{
+    const char *molblock =
+        "atropisomer test mol                                                     \n"
+        "  ChemDraw03052610012D                                                   \n"
+        "                                                                         \n"
+        " 22 25  0  0  0  0  0  0  0  0999 V2000                                  \n"
+        "   -0.0000    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "   -0.6675    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    0.6674    0.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "   -0.4125    1.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    0.4124    1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "   -1.4744    0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "   -2.0264    1.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "   -0.9645    2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "   -1.7715    2.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    1.4521    0.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    0.0000   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    0.6675   -0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "   -0.6674   -0.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    0.4125   -1.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "   -0.4124   -1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    1.4744   -0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    2.0264   -1.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    0.9645   -2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    1.7715   -2.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "   -1.4521   -0.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    2.0652    1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "   -2.0652   -1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "  1  2  1  1                                                             \n"
+        "  1  3  1  6                                                             \n"
+        "  1 11  1  0                                                             \n"
+        "  2  6  1  0                                                             \n"
+        "  2  4  2  0                                                             \n"
+        "  3  5  2  0                                                             \n"
+        "  3 10  1  0                                                             \n"
+        "  4  5  1  0                                                             \n"
+        "  4  8  1  0                                                             \n"
+        "  6  7  2  0                                                             \n"
+        "  7  9  1  0                                                             \n"
+        "  8  9  2  0                                                             \n"
+        " 10 21  1  0                                                             \n"
+        " 11 12  1  1                                                             \n"
+        " 11 13  1  6                                                             \n"
+        " 12 16  1  0                                                             \n"
+        " 12 14  2  0                                                             \n"
+        " 13 15  2  0                                                             \n"
+        " 13 20  1  0                                                             \n"
+        " 14 15  1  0                                                             \n"
+        " 14 18  1  0                                                             \n"
+        " 16 17  2  0                                                             \n"
+        " 17 19  1  0                                                             \n"
+        " 18 19  2  0                                                             \n"
+        " 20 22  1  0                                                             \n"
+        "M  END                                                                   \n";
+
+    char options[] = "-Atropisomers";
+    inchi_Output output;
+    inchi_Output *poutput = &output;
+    const char expected_inchi[] = "InChI=1B/C20H20N2/c1-3-17-13-15-9-5-7-11-19(15)21(17)22-18(4-2)14-16-10-6-8-12-20(16)22/h5-14H,3-4H2,1-2H3";
+
+    EXPECT_EQ(MakeINCHIFromMolfileText(molblock, options, poutput), 1);
+    EXPECT_STREQ(poutput->szInChI, expected_inchi);
+
+    FreeINCHI(poutput);
+}
+
+TEST(test_atropisomers, test_dummy_15_test_file_1)
+{
+
+    const char* inchi_filename = "../../../../../INCHI-1-TEST/tests/test_unit/fixtures/atropisomers_test_file_1_v2.sdf";
+    // const char* inchi_filename = "/workspaces/InChI/INCHI-1-TEST/tests/test_unit/fixtures/atropisomers_test_file_1.sdf";
+
+    std::ifstream file_inchi(inchi_filename, std::ios::binary);
+    ASSERT_TRUE(file_inchi.is_open());
+
+    // Read the whole file into a string
+    std::stringstream buffer;
+    buffer << file_inchi.rdbuf();
+    std::string file_content = buffer.str();
+    file_inchi.close();
+
+    // Split on "$$$$"
+    std::vector<std::string> molblocks;
+    size_t pos = 0;
+    size_t prev = 0;
+    const std::string delimiter = "$$$$";
+    while ((pos = file_content.find(delimiter, prev)) != std::string::npos) {
+        std::string mol = file_content.substr(prev, pos - prev);
+        // Optionally trim whitespace
+        size_t first_non_ws = mol.find_first_not_of(" \t\r\n");
+        if (first_non_ws != std::string::npos) {
+            mol = mol.substr(first_non_ws);
+            molblocks.push_back(mol);
+        }
+        prev = pos + delimiter.length();
+    }
+    // Add the last block if any
+    std::string mol = file_content.substr(prev);
+    size_t first_non_ws = mol.find_first_not_of(" \t\r\n");
+    if (first_non_ws != std::string::npos) {
+        mol = mol.substr(first_non_ws);
+        molblocks.push_back(mol);
+    }
+
+    std::vector<std::string> list_expected_inchis = {
+        "InChI=1B/C14H8N2O8/c17-13(18)7-3-1-5-9(15(21)22)11(7)12-8(14(19)20)4-2-6-10(12)16(23)24/h1-6H,(H,17,18)(H,19,20)",
+        "InChI=1B/C14H8N2O8/c17-13(18)7-3-1-5-9(15(21)22)11(7)12-8(14(19)20)4-2-6-10(12)16(23)24/h1-6H,(H,17,18)(H,19,20)",
+        "InChI=1B/C14H8N2O8/c17-13(18)7-3-1-5-9(15(21)22)11(7)12-8(14(19)20)4-2-6-10(12)16(23)24/h1-6H,(H,17,18)(H,19,20)",
+        "InChI=1B/C14H8N2O8/c17-13(18)7-3-1-5-9(15(21)22)11(7)12-8(14(19)20)4-2-6-10(12)16(23)24/h1-6H,(H,17,18)(H,19,20)",
+        "InChI=1B/C14H8N2O8/c17-13(18)7-3-1-5-9(15(21)22)11(7)12-8(14(19)20)4-2-6-10(12)16(23)24/h1-6H,(H,17,18)(H,19,20)",
+        "InChI=1B/C14H8N2O8/c17-13(18)7-3-1-5-9(15(21)22)11(7)12-8(14(19)20)4-2-6-10(12)16(23)24/h1-6H,(H,17,18)(H,19,20)",
+        "InChI=1B/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H",
+        "InChI=1B/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H",
+        "InChI=1B/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H",
+        "InChI=1B/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H",
+        "InChI=1B/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H",
+        "InChI=1B/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H",
+        "InChI=1B/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H",
+        "InChI=1B/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H",
+        "InChI=1B/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H",
+        "InChI=1B/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H",
+        "InChI=1B/C20H14O2/c21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H",
+        "InChI=1B/C20H14O2/c21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H",
+        "InChI=1B/C20H14O2/c21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H",
+        "InChI=1B/C20H14O2/c21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H",
+        "InChI=1B/C20H14O2/c21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H",
+        "InChI=1B/C20H22O3/c1-21-17-5-3-13-7-15-11-23-12-16(15)8-14-4-6-18(22-2)10-20(14)19(13)9-17/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3",
+        "InChI=1B/C20H22O3/c1-21-17-5-3-13-7-15-11-23-12-16(15)8-14-4-6-18(22-2)10-20(14)19(13)9-17/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3",
+        "InChI=1B/C20H22O3/c1-21-17-5-3-13-7-15-11-23-12-16(15)8-14-4-6-18(22-2)10-20(14)19(13)9-17/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3",
+        "InChI=1B/C20H22O3/c1-21-17-5-3-13-7-15-11-23-12-16(15)8-14-4-6-18(22-2)10-20(14)19(13)9-17/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3",
+        "InChI=1B/C20H22O3/c1-21-17-5-3-13-7-15-11-23-12-16(15)8-14-4-6-18(22-2)10-20(14)19(13)9-17/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3",
+        "InChI=1B/C20H23N/c1-14-9-8-11-17(20(3,4)5)19(14)21-15(2)13-16-10-6-7-12-18(16)21/h6-13H,1-5H3",
+        "InChI=1B/C20H23N/c1-14-9-8-11-17(20(3,4)5)19(14)21-15(2)13-16-10-6-7-12-18(16)21/h6-13H,1-5H3",
+        "InChI=1B/C20H20N2/c1-3-17-13-15-9-5-7-11-19(15)21(17)22-18(4-2)14-16-10-6-8-12-20(16)22/h5-14H,3-4H2,1-2H3",
+        "InChI=1B/C20H20N2/c1-3-17-13-15-9-5-7-11-19(15)21(17)22-18(4-2)14-16-10-6-8-12-20(16)22/h5-14H,3-4H2,1-2H3",
+        "InChI=1B/C20H22N2/c1-3-17-13-15-9-5-7-11-19(15)21(17)22-18(4-2)14-16-10-6-8-12-20(16)22/h5-13,18H,3-4,14H2,1-2H3/t18-/m1/s1",
+        "InChI=1B/C16H20N2/c1-4-15-10-9-12(2)17(15)18-13(3)11-14-7-5-6-8-16(14)18/h5-12,15H,4H2,1-3H3/t12-,15+/m0/s1",
+        "InChI=1B/C14H15NO/c1-10(2)12-8-9-14(16)15(12)13-7-5-4-6-11(13)3/h4-9H,1-3H3",
+        "InChI=1B/C10H8N2/c1-3-9(7-11-5-1)10-4-2-6-12-8-10/h1-8H",
+        "InChI=1B/C10H8N2/c1-3-9(7-11-5-1)10-4-2-6-12-8-10/h1-8H",
+        "InChI=1B/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H",
+        "InChI=1B/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H",
+        "InChI=1B/C12H6Br2Cl2/c13-7-3-1-5-9(15)11(7)12-8(14)4-2-6-10(12)16/h1-6H",
+        "InChI=1B/C14H8N2O8/c17-13(18)7-3-1-5-9(15(21)22)11(7)12-8(14(19)20)4-2-6-10(12)16(23)24/h1-6H,(H,17,18)(H,19,20)",
+        "InChI=1B/C14H8N2O8/c17-13(18)7-3-1-5-9(15(21)22)11(7)12-8(14(19)20)4-2-6-10(12)16(23)24/h1-6H,(H,17,18)(H,19,20)",
+        "InChI=1B/C20H14O2/c21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H",
+        "InChI=1B/C20H14O2/c21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H",
+        "InChI=1B/C14H26/c1-9(2)13(10(3)4)14(11(5)6)12(7)8/h9,11H,1-8H3",
+        "InChI=1B/C12H17NO/c1-5-10-8-6-7-9(2)11(10)12(14)13(3)4/h6-8H,5H2,1-4H3",
+        "InChI=1B/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3/t12-/m0/s1",
+        "InChI=1B/C24H14N2O2/c1-4-8-20-15(5-1)23(17-9-11-26-14-22(17)28-20)24-16-6-2-3-7-19(16)27-21-10-12-25-13-18(21)24/h1-14H/b24-23-",
+        "InChI=1B/C24H14N2O2/c1-4-8-20-15(5-1)23(17-9-11-26-14-22(17)28-20)24-16-6-2-3-7-19(16)27-21-10-12-25-13-18(21)24/h1-14H/b24-23-",
+        "InChI=1B/C24H14N2O2/c1-4-8-20-15(5-1)23(17-9-11-26-14-22(17)28-20)24-16-6-2-3-7-19(16)27-21-10-12-25-13-18(21)24/h1-14H/b24-23+",
+        "InChI=1B/C24H14N2O2/c1-4-8-20-15(5-1)23(17-9-11-26-14-22(17)28-20)24-16-6-2-3-7-19(16)27-21-10-12-25-13-18(21)24/h1-14H/b24-23+",
+    };
+
+    int nof_inchis = 49;
+
+    // EXPECT_EQ(nof_inchis, molblocks.size());
+    // EXPECT_EQ(nof_inchis, list_expected_inchis.size());
+
+    char options[] = "-Atropisomers";
+
+    for (int i = 0; i < nof_inchis; ++i) {
+
+        inchi_Output output;
+        inchi_Output* poutput = &output;
+
+        poutput->szLog = nullptr;
+        poutput->szMessage = nullptr;
+        poutput->szInChI = nullptr;
+
+        printf("mol no %d\n", i + 1);
+
+        int ret = MakeINCHIFromMolfileText(molblocks[i].c_str(), options, poutput);
+
+        // EXPECT_LT(ret, 2);
+
+        EXPECT_STREQ(poutput->szInChI, list_expected_inchis[i].c_str());
+
+        if (poutput->szLog) {
+            inchi_free(poutput->szLog);
+            poutput->szLog = nullptr;
+        }
+        if (poutput->szMessage) {
+            inchi_free(poutput->szMessage);
+            poutput->szMessage = nullptr;
+        }
+        if (poutput->szInChI) {
+            inchi_free(poutput->szInChI);
+            poutput->szInChI = nullptr;
+        }
+    }
+}
diff --git a/INCHI-1-TEST/tests/test_unit/test_enhancedStereo.cpp b/INCHI-1-TEST/tests/test_unit/test_enhancedStereo.cpp
index 0a771802..5ee2cf51 100644
--- a/INCHI-1-TEST/tests/test_unit/test_enhancedStereo.cpp
+++ b/INCHI-1-TEST/tests/test_unit/test_enhancedStereo.cpp
@@ -1117,6 +1117,53 @@ TEST(test_enhancedStereo, test_EnhancedStereochemistry_differing_AND_groups_of_s
     FreeINCHI(poutput);
 }
 
+TEST(test_enhancedStereo, test_EnhancedStereochemistry_abs_center_test_1)
+{
+    const char *molblock =
+        "test mol                                 \n"
+        "  -INDIGO-02232607492D                   \n"
+        "                                         \n"
+        "  0  0  0  0  0  0  0  0  0  0  0 V3000  \n"
+        "M  V30 BEGIN CTAB                        \n"
+        "M  V30 COUNTS 7 6 0 0 0                  \n"
+        "M  V30 BEGIN ATOM                        \n"
+        "M  V30 1 O 7.38571 -6.2125 0.0 0         \n"
+        "M  V30 2 C 8.25174 -5.7125 0.0 0         \n"
+        "M  V30 3 C 9.11776 -6.2125 0.0 0 CFG=1   \n"
+        "M  V30 4 C 9.98379 -5.7125 0.0 0 CFG=2   \n"
+        "M  V30 5 Cl 9.11776 -7.2125 0.0 0        \n"
+        "M  V30 6 C 10.8498 -6.2125 0.0 0         \n"
+        "M  V30 7 Br 9.98379 -4.7125 0.0 0        \n"
+        "M  V30 END ATOM                          \n"
+        "M  V30 BEGIN BOND                        \n"
+        "M  V30 1 1 1 2                           \n"
+        "M  V30 2 1 2 3                           \n"
+        "M  V30 3 1 3 4                           \n"
+        "M  V30 4 1 3 5 CFG=1                     \n"
+        "M  V30 5 1 4 6                           \n"
+        "M  V30 6 1 4 7 CFG=1                     \n"
+        "M  V30 END BOND                          \n"
+        "M  V30 BEGIN COLLECTION                  \n"
+        "M  V30 MDLV30/STEABS ATOMS=(2 3 4)       \n"
+        "M  V30 END COLLECTION                    \n"
+        "M  V30 END CTAB                          \n"
+        "M  END                                   \n";
+
+
+    char options[] = "-EnhancedStereochemistry";
+    inchi_Output output;
+    inchi_Output *poutput = &output;
+    const char expected_inchi[] = "InChI=1B/C4H8BrClO/c1-3(5)4(6)2-7/h3-4,7H,2H2,1H3/t3-,4-/m0/s1(3,4)";
+
+    EXPECT_EQ(MakeINCHIFromMolfileText(molblock, options, poutput), 0);
+    EXPECT_STREQ(poutput->szInChI, expected_inchi);
+
+    poutput->szLog = nullptr;
+    poutput->szMessage = nullptr;
+
+    FreeINCHI(poutput);
+}
+
 TEST(test_enhancedStereo, test_EnhancedStereochemistry_test_file_1)
 {