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Showing structure for CHEM023300: 3-O-Methylcoumestrol
131750884 -OEChem-03242302153D 31 34 0 0 0 0 0 0 0999 V2000 1.0381 -1.4052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4071 1.8664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4092 -0.7879 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4943 3.1807 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8679 -1.3585 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7833 0.8416 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1590 -0.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1741 0.5652 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2596 -0.5929 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 -0.8286 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0332 0.5783 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 2.0585 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3583 1.3239 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8908 -1.8329 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4898 -1.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4232 0.5331 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0492 -0.7127 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2880 -1.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5895 0.6541 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6514 -0.7413 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1264 0.4452 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3297 2.4094 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3197 -2.7568 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5258 -2.6023 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9516 1.4793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7831 -2.8563 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5033 1.2442 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5659 -0.6812 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1932 0.1985 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9325 1.0239 -0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9327 1.0238 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 17 1 0 0 0 0 3 21 1 0 0 0 0 4 12 2 0 0 0 0 5 20 1 0 0 0 0 5 28 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 13 19 2 0 0 0 0 13 22 1 0 0 0 0 14 18 2 0 0 0 0 14 23 1 0 0 0 0 15 20 2 0 0 0 0 15 24 1 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 21 29 1 0 0 0 0 21 30 1 0 0 0 0 21 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131750884 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.28 10 0.14 11 0.08 12 0.81 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.23 20 0.08 21 0.28 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 3 -0.36 4 -0.57 5 -0.53 6 -0.09 7 0.09 9 0.05 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 5 1 6 7 8 10 rings 6 2 6 7 9 11 12 rings 6 8 10 13 15 19 20 rings 6 9 11 14 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 3 > <PUBCHEM_CONFORMER_ID> 07DA5BE400000001 > <PUBCHEM_MMFF94_ENERGY> 66.7667 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.826 > <PUBCHEM_SHAPE_FINGERPRINT> 10906281 52 18267888166824385455 10967382 1 18410575114764799238 12011746 2 18411134728013896039 12107183 9 17691408512058858019 12236239 1 17989487437657573079 12553582 1 18337093623188864267 12788726 201 18261951830336420168 12916748 109 8935003685031855758 13140716 1 18194683898170433097 13288520 33 18411983541883886526 13533116 47 13613975370067591772 13583140 156 14405180643011754311 138480 1 15095925338028280577 13862211 1 18411415116053040479 14115302 16 17822018652245375279 14790565 3 18410299073412841657 15099037 51 18410291424233953383 15196674 1 18410574032417216391 15536298 74 18342175609171969368 16087824 20 18265615378144744181 17492 89 18050848020619377615 1813 80 17530682121643979620 19141452 34 18201999962595043791 200 152 18131630106220972091 21029758 11 18412824698707994073 21236236 1 18340768131563148481 21267235 1 18410301297725625682 21279426 13 18265330608526333725 21421861 104 18042681693918653866 21792934 111 18340474599911566529 221490 88 18118972635324877179 2297311 6 18341903948406637350 23366157 5 17825664727392996948 23402539 116 18272082799437045063 23557571 272 18272657796847422172 23559900 14 18339637953383277256 2871803 45 18334010579921023114 3004659 81 18187082845644138414 335352 9 18410855465008652989 34934 24 18339637940292594854 350125 39 18411418419442066736 3545911 37 18409449184851435230 4214541 1 18410575063230511905 4463277 17 18410293613986629805 5104073 3 18339926016723730683 5283173 99 18115579340763097405 59755656 215 18337394838078295942 7364860 26 18197216068806333961 8863177 126 17824558584910788171 9709674 26 18119811558671162147 > <PUBCHEM_SHAPE_MULTIPOLES> 402.82 11.34 2.26 0.59 2.83 1 0 -3.26 0 -0.33 0 0 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 919.345 > <PUBCHEM_SHAPE_VOLUME> 210.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM023300: 3-O-Methylcoumestrol
