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Showing structure for CDB006029 (3,3'-Bipyridine)
68487 -OEChem-12282222213D 20 21 0 0 0 0 0 0 0999 V2000 -2.8076 1.1658 -0.3183 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8076 -1.1659 -0.3183 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7219 -0.0126 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 0.0126 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4187 -1.1757 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4187 1.1758 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4565 1.1214 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4565 -1.1214 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8092 -1.1696 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8092 1.1695 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4504 0.0163 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4504 -0.0163 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9175 -2.0995 0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9175 2.0996 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9957 2.0647 -0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9958 -2.0646 -0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3737 -2.0626 0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3737 2.0626 0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5338 0.0742 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5337 -0.0741 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 2 0 0 0 0 2 8 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 13 1 0 0 0 0 6 10 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 68487 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 2 1 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.62 10 -0.15 11 0.16 12 0.16 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.62 20 0.15 5 -0.15 6 -0.15 7 0.16 8 0.16 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 6 1 3 5 7 9 11 rings 6 2 4 6 8 10 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00010B8700000003 > <PUBCHEM_MMFF94_ENERGY> 38.7605 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18410851070682609009 11471102 20 18343017783175306324 12032990 46 18410580590811288827 12932764 1 17632291323797454940 13296908 3 18410577292287045938 13380535 76 18410570695206918162 14144814 61 18410855447243260115 14325111 11 18410573993741515656 15219456 202 18412262847907198992 15775835 57 17916868044395627964 16945 1 18338797951989579822 17844478 74 18334584559360938737 18175812 5 18410856585409600119 18186145 218 18339927013071597021 19973954 147 18410576192780829321 200 152 17774994705052915751 20201158 50 18413389817276917410 20279233 1 18410855468728769338 20528008 55 18410569608949028711 20645477 70 18201154356253474079 20871998 184 18270124650953979143 21501502 16 18410575097547987297 23402539 116 18336816576782222471 23402655 69 18271799091145990269 23552423 10 18186803607802076455 23559900 14 18339077069868339750 2748010 2 18410855468718096551 3248919 1 16805611386077556570 369184 2 18343021103511969771 57812782 119 18410852170193775577 6333449 129 18408882945258805943 69090 78 18342170081712823679 8809292 202 18334300876539286738 > <PUBCHEM_SHAPE_MULTIPOLES> 236.99 5.89 1.47 0.67 0 0 0.01 0 0.03 0 -0.01 0 0 0.49 > <PUBCHEM_SHAPE_SELFOVERLAP> 516.716 > <PUBCHEM_SHAPE_VOLUME> 126.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB006029 (3,3'-Bipyridine)
