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Showing structure for BMDB0006027 (Oxymesterone)
72061 -OEChem-09032121113D 53 56 0 1 0 0 0 0 0999 V2000 -5.2539 -0.8037 0.0784 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2518 2.0273 -0.4279 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5597 -0.3016 -1.0519 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8135 -0.4791 0.1423 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9660 0.7677 -0.1897 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5661 0.7271 0.4374 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1902 -0.5333 -0.0835 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1732 -0.0862 -0.5142 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0874 -1.7043 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6634 -0.6402 0.4743 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8882 1.9298 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6498 -1.8271 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3005 1.4258 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2332 1.9914 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0218 -0.6982 1.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3948 0.6992 0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6307 1.9345 0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 -1.7736 -0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2661 -0.3223 -2.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6850 -0.9776 1.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8989 -1.7505 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6419 0.8045 -0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4458 -0.4097 -0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8135 0.8155 -1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6616 0.6784 1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2820 -0.3976 -1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0233 -1.6362 -1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6445 -2.6222 -0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6404 2.8344 -0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8274 2.1798 1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6833 -2.1138 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1730 -2.6605 -0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9805 1.6025 0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7025 1.9892 -1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2808 2.8777 0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3044 2.1179 -0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5793 0.1198 2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5874 -1.6196 1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0834 -0.7931 2.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5580 1.9382 1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1551 2.8583 0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1670 -1.6848 -1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0236 -2.7580 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4750 0.1831 -2.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2334 -1.3927 -2.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2287 0.0354 -2.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0620 -0.2963 2.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3274 -1.9948 2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6989 -0.9138 2.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0845 -0.4279 -0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -2.5173 -0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2004 -1.9573 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1466 1.8575 -0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 50 1 0 0 0 0 2 22 1 0 0 0 0 2 53 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 22 2 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 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 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 72061 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.68 10 0.14 16 -0.28 17 0.14 2 -0.53 21 0.06 22 0.09 23 0.49 3 -0.57 50 0.4 53 0.45 8 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 2 donor 1 3 acceptor 5 4 5 8 11 13 rings 6 10 16 18 21 22 23 rings 6 4 5 6 7 9 12 rings 6 6 7 10 14 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <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> 17 > <PUBCHEM_CONFORMER_ID> 0001197D00000001 > <PUBCHEM_MMFF94_ENERGY> 79.3161 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.689 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17967249814917154145 10498660 4 17676478432860061301 11471102 20 18412543236716132628 11796584 16 15339120143281311789 12011746 2 18408601457423573909 12236239 1 17968096391742179426 12403259 415 18187639202965432269 12553582 1 18341886394273768705 12788726 201 18127410038522693793 13140716 1 17978502366897128673 13221675 6 18410291440791219986 13224815 77 18040994046559048169 13583140 156 17095243635322876347 13944108 23 16388156164598095517 14713325 29 16089562367557650236 14790565 3 18267593403261767193 15196674 1 18411418393176189425 15209294 21 12324236127478948799 15536298 74 18343860035084192632 15788980 27 18131070420073307460 16752209 62 18341039723271049865 16945 1 18340764965427959377 17349148 13 17418374705432062215 18186145 218 17676487215930842835 18681886 176 18272365374484370562 19862831 5 18410570686627149856 200 152 18131913749654890459 20645477 70 18410855456123559342 20775438 99 16836519916919324199 20871999 31 18410856529575031542 21033648 29 18187352251678702181 21267235 1 18340778082495659390 221357 26 18413385432516234981 221490 88 18338521961744226058 22393880 68 18336817633075073941 231179 274 17603577539183793764 23402539 116 18272087158812727324 23402655 69 18409732846414626214 23493267 7 18113339704048361483 23559900 14 18201147836651400072 2871803 45 18334573538432834420 296302 2 15430036547726232035 3004659 81 18335985290373079790 3286 77 16486961895430465322 335352 9 18267867177018516900 34934 24 18340199786845408168 350125 39 18340772555458493873 4028521 119 18186514402142637599 4214541 1 18411983529183652869 4280585 95 17408254564604543086 4340502 62 16660364775120168515 474 4 17531255006099317028 4921388 177 16660940949219910907 4990 188 18202286879326557724 5104073 3 18410856542549780537 633830 44 18186519903731992968 9709674 26 18338794632370347651 9981440 41 17471293332905809136 > <PUBCHEM_SHAPE_MULTIPOLES> 455.72 10.14 2.15 1.23 1.05 0.47 0.16 -0.21 -3.27 0.58 0.07 -0.5 -0.3 -0.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 979.354 > <PUBCHEM_SHAPE_VOLUME> 250 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0006027 (Oxymesterone)
