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Showing structure for CDB006397 (5-Nitro-3-picoline)
250373 -OEChem-12292206253D 16 16 0 0 0 0 0 0 0999 V2000 2.2970 -1.5059 0.0009 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8544 0.6173 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0635 1.8114 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9848 -0.2891 0.0001 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7185 -0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3818 -0.8996 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6143 0.0707 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8072 -1.5292 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0038 0.8401 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2244 1.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1397 -1.9598 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7390 -1.1141 0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9935 -1.8819 -1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5427 -2.3868 0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0272 1.2026 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9398 2.2172 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 4 2 0 0 0 0 3 9 2 0 0 0 0 3 10 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 10 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 M CHG 2 1 -1 4 1 M END > <PUBCHEM_COMPOUND_CID> 250373 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.52 10 0.16 11 0.15 15 0.15 16 0.15 2 -0.52 3 -0.62 4 0.91 5 -0.14 6 -0.15 7 0.13 8 0.14 9 0.16 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 1 anion 1 2 acceptor 1 3 acceptor 6 3 5 6 7 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 0003D20500000001 > <PUBCHEM_MMFF94_ENERGY> 28.2546 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.453 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18340474672878082856 12897270 3 18410575097785364262 14128692 85 18267871759917381069 16945 1 18266741461842740389 193761 8 14663861227433604966 19973954 147 18339644443094529660 20871998 184 18201720647886435431 20871998 22 18269570462543833567 21040471 1 17978229361611671457 23552423 10 18260270711485964038 241688 4 18409164428767656577 2748010 2 18411698759803255647 29004967 10 18337955700334096226 369184 2 18410572842711288449 > <PUBCHEM_SHAPE_MULTIPOLES> 184.09 3.78 1.75 0.58 0.86 0.24 0 -1.33 0 -0.38 0 -0.07 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 382.87 > <PUBCHEM_SHAPE_VOLUME> 104.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB006397 (5-Nitro-3-picoline)