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Showing structure for FDB013881 (Theaspirone)
5321925 -OEChem-09042106453D 35 36 0 1 0 0 0 0 0999 V2000 -1.4831 -0.2032 -0.7743 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8446 -0.0587 0.3564 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3148 -0.1510 0.0830 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4496 1.1874 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8547 -0.2511 1.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3243 0.0823 1.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6525 -0.4401 0.0220 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8104 1.1979 0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5784 -1.3618 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6823 1.3391 -1.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3367 2.4448 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6210 -0.0520 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9184 -1.3045 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8500 0.2382 -0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0886 -2.6672 -0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3407 0.3955 2.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7624 -1.2711 1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 -0.3810 2.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4741 1.1651 1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8204 -1.5231 0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6826 1.2871 1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4057 2.0574 0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2242 0.4924 -2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2666 1.4314 -2.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 2.2408 -1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3221 2.4849 -0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4767 2.4897 1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1991 3.3583 -0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5396 -2.1725 -0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7546 0.0866 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6791 1.3141 -0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0215 -0.1590 -1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6365 -3.4765 -0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6520 -2.5722 -1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7734 -2.9796 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 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 9 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 8 12 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 13 2 0 0 0 0 9 15 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 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5321925 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 5 4 1 3 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.56 12 0.49 13 -0.14 15 0.14 2 -0.57 29 0.15 3 0.42 7 0.28 8 0.06 9 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 3 4 10 11 hydrophobe 5 1 3 5 6 7 rings 6 3 4 8 9 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 5 > <PUBCHEM_CONFORMER_ID> 005134C500000002 > <PUBCHEM_MMFF94_ENERGY> 39.2709 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.377 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18410294713498277106 11132069 177 18201430394260250658 12423570 1 17258460393978903875 124424 183 17530678805749677339 13024252 1 16008740291229446050 13172582 1 18409166649133749570 13380536 237 17694491950758725081 13380536 243 18336834172888544902 14181834 199 18115875268267309740 14993402 34 18341333370169201038 15219459 52 18265617756658930934 15309172 13 18412549812094980050 15775835 57 17846227622066963009 16945 1 18411707573382154002 19010151 120 18060132150331643033 193761 8 17764025761952513918 20201158 50 18186519882341656619 20511035 2 17897735493942160133 21501502 16 17977103461894486210 22344851 341 17610049075620123953 2334 1 17907578378353836898 23388829 49 18341616988260849713 23402539 116 17749094583257998679 23419403 2 16974154209482122427 23559900 14 16877940538930418336 2748010 2 18410860961986575303 3250762 1 17690277110446400302 5084963 1 17896321500851445051 528886 8 18340758299744295331 63268167 104 18343584040242976659 77492 1 17560803225570148619 81228 2 17753905908333284957 > <PUBCHEM_SHAPE_MULTIPOLES> 296.95 4.43 2.11 1.23 0.84 0.25 -0.01 0.08 0.24 -0.43 -0.43 0.36 -0.22 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 617.167 > <PUBCHEM_SHAPE_VOLUME> 170.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB013881 (Theaspirone)
