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Showing structure for T3D3015: Oxymorphone
5284604 -OEChem-03112018103D 41 45 0 1 0 0 0 0 0999 V2000 -1.9793 -0.6326 1.2642 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2636 -1.9798 0.2361 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3860 -2.7779 -0.3344 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9577 1.4086 0.5898 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9859 0.6768 0.4563 N 0 0 2 0 0 0 0 0 0 0 0 0 0.3557 -0.5401 0.6425 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3992 -1.0114 -0.3812 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2459 0.2509 -0.7602 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8206 -1.4753 0.9659 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0713 -0.0242 1.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4526 0.5681 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7483 -1.7226 -1.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3742 1.3787 -1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1324 1.0444 1.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0109 1.5167 -0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1306 -2.8819 -1.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2247 -2.3917 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7560 0.4951 0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0005 1.6928 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9325 2.4888 -1.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6767 1.4522 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2497 2.4646 -0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0041 -0.0633 -1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6128 -2.1115 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5550 -0.8644 2.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 0.3993 2.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5293 -2.1261 -2.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1463 -1.0347 -2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2590 1.1281 -2.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8831 2.3471 -1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6418 2.0092 1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7519 1.1789 2.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -3.6589 -0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5990 -3.3479 -1.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7212 -2.5963 0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6494 1.8085 1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.6738 -0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6506 1.3949 -0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6499 3.2612 -1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9504 3.2330 -1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0557 0.6337 1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 18 1 0 0 0 0 2 7 1 0 0 0 0 2 35 1 0 0 0 0 3 17 2 0 0 0 0 4 21 1 0 0 0 0 4 41 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 23 1 0 0 0 0 9 17 1 0 0 0 0 9 24 1 0 0 0 0 10 14 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 18 21 2 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 22 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5284604 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.36 11 -0.14 13 0.14 14 0.27 15 -0.14 16 0.06 17 0.45 18 0.08 19 0.27 2 -0.68 20 -0.15 21 0.08 22 -0.15 3 -0.57 35 0.4 39 0.15 4 -0.53 40 0.15 41 0.45 5 -0.81 6 0.14 7 0.28 8 0.27 9 0.34 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 cation 5 1 6 9 11 18 rings 6 11 15 18 20 21 22 rings 6 5 6 7 8 10 14 rings 6 6 7 8 11 13 15 rings 6 6 7 9 12 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 9 > <PUBCHEM_CONFORMER_ID> 0050A2FC00000001 > <PUBCHEM_MMFF94_ENERGY> 79.6247 > <PUBCHEM_FEATURE_SELFOVERLAP> 57.895 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18271820015963139728 104564 63 18198336458370187359 10863032 1 18342738524644300486 10871710 139 17902803194970268340 10948715 1 18412544280098000824 11578080 2 18059581359726296072 12035758 1 18123467181488417578 12035759 4 17544769279130053245 12403814 3 18053381295292943232 12423570 1 18050885317571394698 13132413 78 16471197424165701145 13140716 1 18264780869718274027 141345 1 9867575526027924774 14142880 1 18123169449897071192 144361 1 17975456556621511950 14817 1 11013133811885797458 14955137 171 16249400670319975824 15881359 60 17823394068430208061 16945 1 18043550497024621706 17357779 13 17771046487414820607 20511035 2 18261680255301628006 20525323 117 18188770681549222744 20905425 154 17033595942530700131 21501502 16 18340195345670149026 22112679 90 17833561462699824093 22182313 1 18265075594843204679 22802520 49 16894278993386693981 2334 1 18335997397442801405 23388829 49 17831577948160929228 23419403 2 16976144274078557578 238 59 17833244451517414125 2748010 2 18117576041041241405 34934 24 18040714805018507597 4340502 62 18060704979073783665 495365 180 17907553862633733757 5845 1 16976982565494346420 7364860 26 17617652159892679229 81228 2 18193261117059691691 84936 31 17484503552215662023 > <PUBCHEM_SHAPE_MULTIPOLES> 424.29 4.39 3.21 1.51 0.6 1.26 -0.16 -2.48 -0.87 -1.47 1.23 0.39 -0.02 0.31 > <PUBCHEM_SHAPE_SELFOVERLAP> 966.593 > <PUBCHEM_SHAPE_VOLUME> 218.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3015: Oxymorphone