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Showing structure for BMDB0000365 (Epiandrosterone)
11055399 -OEChem-09232115463D 51 54 0 1 0 0 0 0 0999 V2000 5.8943 -0.0200 -0.2214 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0198 -1.1213 -0.6664 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1451 -0.4392 -0.2699 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6445 -0.4097 0.2071 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6622 0.7897 0.2678 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0871 0.7019 -0.2864 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2529 0.9548 -0.2527 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8032 -0.5824 0.1798 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5881 -1.7834 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0156 2.1123 -0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0699 -1.7734 -0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4834 2.1572 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4595 -1.5447 -0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0876 1.8148 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7546 1.0668 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7374 -0.5989 1.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1825 -0.2773 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9674 -1.4438 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4115 1.2201 -0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5275 -0.0772 -0.6164 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9702 -0.7462 1.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1689 -0.3357 -1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7067 0.7532 1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9953 0.6724 -1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1524 1.0048 -1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5263 -2.0483 1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0923 -2.5912 -0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5104 2.9532 0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 2.2630 -1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1344 -1.7395 -1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5445 -2.7158 -0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9262 3.0883 -0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5602 2.1965 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2787 -1.5224 -1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1233 -2.5271 -0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8500 2.7440 -0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1389 2.0423 1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1416 2.0197 -0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9534 1.0941 1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7605 -0.4941 2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1322 0.1241 2.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4027 -1.5981 2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2045 -1.6673 0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4836 -2.2208 -0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5796 1.4676 -1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2554 1.5392 0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4935 0.0332 -1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0153 -0.7995 2.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5481 0.0695 2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5181 -1.6699 1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2380 0.8519 -0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 51 1 0 0 0 0 2 17 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 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 24 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 19 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 20 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11055399 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.68 17 0.45 19 0.06 2 -0.57 20 0.28 51 0.4 8 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 2 acceptor 5 6 8 14 17 19 rings 6 3 4 5 7 10 12 rings 6 3 5 6 8 9 11 rings 6 4 7 13 15 18 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00A8B12700000001 > <PUBCHEM_MMFF94_ENERGY> 66.5429 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.613 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17749104513164273825 10498660 4 18335978671227434293 10967382 1 18411699897953745238 11132069 177 18412821417373845088 11471102 20 18411699911218474788 12011746 2 18408317783392011213 12236239 1 17894910715990815822 12403259 226 18341607179093849641 12403259 415 18131342012673356377 12788726 201 18266736870681697713 13140716 1 18124885804442516691 13221675 6 18408323314961663594 13288520 33 18272373065884509580 13862211 1 18411697682325841310 14790565 3 17548705079913402321 15099037 51 18410855451627930679 15196674 1 18411418384317099708 15309172 13 18343591745757359363 15375358 24 18411419501261921094 15536298 74 18343016722492600408 15788980 27 18409169904887641542 15848702 151 17775295923593509118 1601671 61 18410573951066344244 16752209 62 18410567358323044057 16945 1 18194126432578947153 17349148 13 17704071806788109775 17804303 29 18413108372539168141 1813 80 13902194785678846672 18186145 218 17821725018469242693 19862831 5 18334296456927936820 200 152 17988923370733021525 20645477 70 18337949098974799429 20871999 31 18408884018763233695 21029758 11 18343300357679728897 21267235 1 18411708702663329214 21279426 13 18266178318547135092 21452121 103 18200300139557575456 221357 26 18412258441819581085 221490 88 18264775534978346050 22393880 68 18335408067890081525 23175994 123 17132121246860528008 23402539 116 18342171151011636692 23493267 7 18040999535585275147 23557571 272 18273220776981535700 23559900 14 18272362100828176352 2748010 2 18409444791215987957 2871803 45 18260544524177650180 3004659 81 18261395486860701902 335352 9 18411700945947150716 34934 24 18409726253581836926 350125 39 18411984637944812545 3545911 37 18410857663483347007 4214541 1 18411982446883503917 474 4 17386294315083041740 4921388 177 16226342494241101609 5104073 3 18410855438690262480 633830 44 17676768772939167580 69090 78 18343018908483300151 7364860 26 18199464535967990696 9709674 26 18336826515215082939 > <PUBCHEM_SHAPE_MULTIPOLES> 420.43 9.66 2.1 1 2.72 0.44 0.45 -0.7 -1.76 -0.28 -0.1 -0.21 -0.23 0.19 > <PUBCHEM_SHAPE_SELFOVERLAP> 895.842 > <PUBCHEM_SHAPE_VOLUME> 232.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000365 (Epiandrosterone)
