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Showing structure for CHEM042562: D,L N-Desmethyl Venlafaxine
3501942 -OEChem-09042101033D 44 45 0 1 0 0 0 0 0999 V2000 -1.5773 0.3361 -1.4684 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4443 1.1558 -0.5534 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0696 -3.1386 0.5105 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8104 0.1769 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7522 -0.7854 0.4766 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2227 -0.3923 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6713 1.5560 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3131 0.5837 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7675 2.5266 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1590 1.9429 0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9074 -2.2212 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6507 -0.2612 0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4680 0.0512 1.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0594 -0.1156 -1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7526 0.5314 1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3439 0.3645 -1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0557 -4.4651 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1906 0.6881 -0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2575 1.4663 0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8908 -0.8490 1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3753 -0.6446 1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3817 -1.3022 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7137 2.0257 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7096 1.4546 1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2982 0.1659 -0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2772 0.7098 -1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6386 2.7713 -0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6709 3.4666 0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3425 1.8385 1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9154 2.6348 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8985 -2.6125 0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8193 -2.2339 -1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9006 -0.4569 -1.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0684 -3.1941 1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1364 -0.0665 2.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4712 -0.4203 -1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3576 0.7633 1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6860 0.4694 -2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6883 -5.1317 0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1314 -4.4432 -1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0455 -4.8956 0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8273 2.2797 1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2194 1.8238 0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4645 0.5760 1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 33 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 11 1 0 0 0 0 3 17 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 16 2 0 0 0 0 14 36 1 0 0 0 0 15 18 2 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3501942 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 10 5 13 3 6 9 11 7 12 4 8 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.68 11 0.27 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.27 18 0.08 19 0.28 2 -0.36 3 -0.9 33 0.4 34 0.36 35 0.15 36 0.15 37 0.15 38 0.15 4 0.28 5 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 cation 1 3 donor 6 12 13 14 15 16 18 rings 6 4 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00356F7600000001 > <PUBCHEM_MMFF94_ENERGY> 59.2979 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.52 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17402049393080788266 10498660 4 18341332172095664001 11725454 13 16914498239132760786 121448 382 18343302599852967987 12173636 292 18410572902825084484 12236239 1 17748823050734997697 12346645 44 18336547127513402353 12500047 106 18339922727227083034 12532896 13 18412548712404160126 12788726 201 17683260418323148442 13583140 156 17844804988013764234 13955234 65 17976832990972284387 13965767 371 17824825533596102508 14787075 74 18130221679207724345 15042514 8 18119818159793562899 15309172 13 18259985968038952765 15775835 57 18040154019654685456 16945 1 18266189489778241939 1741750 31 18408605885424047184 17539 30 17910669092238596863 18186145 218 18058184859272375460 18785283 64 18118693118790112442 19765921 60 18201717310591091379 20510252 161 18341902925903584633 20645476 183 18334574684925280498 20645477 56 18410858802103633872 20671657 1 17979081474865358287 212916 134 18341317947231824288 21524375 3 18272369728742354279 23227448 37 18196653119111622228 23366157 5 17900544480222274059 23402539 116 18341606066053469332 23419403 2 17266717920036648263 23526113 38 17703803504560680102 23557571 272 18055360390506000452 23559900 14 17905602199729736523 23598288 3 17826250758584959026 25 1 17917717859377964504 26918003 58 13767925723950630341 298252 57 18334297582288535674 305870 269 18337954463462629587 3091708 16 9122600112795750371 350125 39 17905615393732282065 4028521 119 17988644077494799953 43471831 8 18409448042785955339 458136 41 18267033769106845011 474229 33 18335987562295092179 59755656 520 18409443700478807438 633830 44 18200594687728679469 6442390 28 18340220638922452819 7364860 26 18051974714852057227 77188 2 17185876636430554179 81228 2 17910110549164188315 84936 182 18199469852862865448 9981440 41 18408604738662543995 > <PUBCHEM_SHAPE_MULTIPOLES> 374.29 7.85 3.36 1.1 3.78 5.21 0.16 -7.27 -0.23 -1.07 -0.39 0.53 -0.13 -0.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 773.477 > <PUBCHEM_SHAPE_VOLUME> 213.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042562: D,L N-Desmethyl Venlafaxine
