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Showing structure for CDB000319 (dihydrovomifoliol)
21630916 -OEChem-12282219543D 38 38 0 1 0 0 0 0 0999 V2000 0.0068 0.3355 -1.5502 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2803 0.1529 0.3263 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3224 -1.2152 -0.0944 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0166 -1.2160 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1857 0.1118 -0.1410 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9519 1.3553 0.4141 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4193 -1.0611 -0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3549 1.4763 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1172 0.1818 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 -1.5818 1.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3408 -2.4261 -0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1849 0.0189 0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2095 2.6814 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3279 0.0533 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6892 -0.0402 0.4052 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5409 1.1731 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0636 1.2461 1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3767 -1.0072 -1.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0468 -1.9272 -0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9186 2.2563 0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3256 1.7576 -1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2208 -1.8021 2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8015 -2.4800 1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6674 -0.7875 2.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6406 -2.6438 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2020 -2.2509 -1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9509 -3.3308 -0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 -0.0591 1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0432 2.8666 -0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7610 2.6956 0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7900 3.5220 0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8699 0.3992 -1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3160 0.1323 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6181 -0.1383 1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6967 1.2511 -1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0815 2.1012 0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5350 1.0838 0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2023 -1.2713 0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 32 1 0 0 0 0 2 9 2 0 0 0 0 3 15 1 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 7 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 12 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 9 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 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 14 2 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 21630916 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 16 10 9 4 18 15 17 3 8 6 13 2 12 11 5 7 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.68 12 -0.29 14 -0.29 15 0.42 2 -0.57 28 0.15 3 -0.68 32 0.4 33 0.15 38 0.4 5 0.42 7 0.06 8 0.06 9 0.45 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 3 donor 3 4 10 11 hydrophobe 6 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 014A0FC400000001 > <PUBCHEM_MMFF94_ENERGY> 39.4662 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.522 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18342742905268271303 10980938 120 18411138021847688371 11132069 177 18412823590279111210 11471102 20 18411698755719447269 11680611 10 17612309650020197288 116883 192 17837774422249113429 11806522 49 18337672018129427567 12500047 106 18260543416740550671 12654215 9 18409164377096231869 13140716 1 18267294529762138264 14251717 144 18411699902507318327 14252887 29 18201730530389846878 14993402 34 18273218607579952462 15501101 241 18186520999112249061 15757776 16 18334574624758737203 15852999 172 16081381721251241059 16945 1 18337689550275418706 18186145 218 18130240310406348837 19010151 120 18342746208198621936 193761 8 17763748693817951276 20511035 2 17828217806393048006 20606313 2 18411984662949380992 20645477 70 18338232666244239431 21421861 104 17753612343197378817 21452121 103 18201427057139220824 21501502 16 18048036276880465800 21730867 7 18408604760221743239 23402539 116 18273207604179760230 23402655 69 18412825759738892077 23559900 14 18269273465423342318 2748010 2 18052829332108496940 3060560 45 18272650138604345951 34934 24 18339920420676657721 4072396 5 18262785281756894936 528886 8 18272647961314317858 53655031 270 18410573955282164416 53812653 166 18260548934977116635 8272917 22 18200037227286709679 9999458 23 17967814993863688860 > <PUBCHEM_SHAPE_MULTIPOLES> 311.66 6.69 2.23 0.97 6.57 0.25 -0.07 0.47 -0.25 -0.48 -0.03 -0.24 -0.27 -0.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 623.817 > <PUBCHEM_SHAPE_VOLUME> 184.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000319 (dihydrovomifoliol)
