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Showing structure for CHEM024348: Pelletierine
92987 -OEChem-09042102483D 25 25 0 1 0 0 0 0 0999 V2000 2.3043 0.7627 -1.0893 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2412 -1.3615 0.0357 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1897 -0.3808 -0.2617 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4741 0.9530 0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8539 1.4905 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9229 0.4287 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5592 -0.8838 -0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1588 -0.9442 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3047 -0.0050 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4732 -0.0597 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1597 -0.2144 -1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2703 1.7117 0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 0.8232 1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8592 1.7891 -0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0790 2.3861 0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0386 0.2587 1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8889 0.7880 -0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3073 -1.6453 -0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5822 -0.7615 -1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2566 -1.5439 1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3708 -1.8960 -0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1486 -1.1326 1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8648 -1.0793 0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2655 0.6070 0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1537 0.2634 1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 92987 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 15 13 12 4 6 16 14 21 8 19 7 5 18 11 17 20 10 3 2 9 22 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.57 10 0.06 2 -0.9 20 0.36 3 0.27 7 0.27 8 0.06 9 0.45 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 cation 1 2 donor 6 2 3 4 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 3 > <PUBCHEM_CONFORMER_ID> 00016B3B00000001 > <PUBCHEM_MMFF94_ENERGY> 0.9042 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18201710790783263345 12716758 59 18201445722518501591 12897270 3 18343304768552729871 12932764 1 17704355472066415406 14325111 11 18340768152451870416 14390081 3 18202281377109474008 15775835 57 18411421674404629240 16945 1 18412268349960739255 20201158 50 17847058878585108576 20645464 45 17489301988357421314 20871998 184 18060138794920636103 21028194 46 18271246019332155490 21040471 1 18269277867600933113 23552423 10 18264211318152484335 2748010 2 18051140189800151381 29004967 10 15626225719006211370 3248919 1 18259705605369328298 369184 2 18410853244062219675 5084963 1 18337958878794414002 6333449 129 18131625690672669547 7364860 26 18057040194959865446 > <PUBCHEM_SHAPE_MULTIPOLES> 194.94 5.08 1.33 0.81 2.04 0.05 -0.06 0.31 0.47 -0.73 -0.01 0.39 0.09 -0.28 > <PUBCHEM_SHAPE_SELFOVERLAP> 375.617 > <PUBCHEM_SHAPE_VOLUME> 118.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024348: Pelletierine
