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Showing structure for HMDB0015655 (Methyltestosterone)
6010 -OEChem-09301620173D 52 55 0 1 0 0 0 0 0999 V2000 -5.0212 -0.9419 0.1614 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7504 0.0547 -1.1033 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5979 -0.5035 0.1751 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8122 0.7608 -0.2340 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4050 0.8179 0.3753 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4014 -0.4358 -0.0871 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9815 -0.2084 -0.4824 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8234 -1.7246 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8819 -0.4472 0.4576 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7830 1.8974 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3761 -1.7541 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1748 1.3114 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3317 2.0983 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7785 -0.6493 1.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5395 0.9113 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 2.1388 0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6642 -1.5754 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0800 -0.5279 -1.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9359 -0.7094 1.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1740 -1.4633 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7721 1.0589 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6448 -0.1088 -0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6742 0.7563 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4854 0.8247 1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4757 -0.3548 -1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7740 -1.7118 -1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3356 -2.6534 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5840 2.7799 -0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 2.2080 1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3861 -1.9850 1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1337 -2.5920 -0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8520 1.4995 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6140 1.8099 -1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2181 2.9807 0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3840 2.1670 -1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3708 0.1647 2.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2945 -1.5862 1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8304 -0.6673 2.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6787 2.2147 1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2337 3.0548 0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4230 -1.5496 -1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -2.5622 0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0696 -0.2500 -2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3306 -0.0026 -2.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9838 -1.6040 -2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2895 -0.0281 2.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6272 -1.7311 2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9506 -0.5806 2.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8362 -1.8887 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6510 -2.2268 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4982 -1.6179 0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1991 2.0374 -0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 49 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 25 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 9 19 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 16 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 21 2 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6010 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.68 15 -0.28 16 0.14 2 -0.57 20 0.06 21 -0.14 22 0.49 49 0.4 52 0.15 7 0.28 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 2 acceptor 5 3 4 7 10 12 rings 6 3 4 5 6 8 11 rings 6 5 6 9 13 15 16 rings 6 9 15 17 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 5 > <PUBCHEM_CONFORMER_ID> 0000177A00000001 > <PUBCHEM_MMFF94_ENERGY> 76.7018 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.615 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17894347804454658793 10498660 4 17385715889866496333 10759866 29 17749665169599949200 10967382 1 18411415145911797432 11578080 2 16952239912407260535 12011746 2 18408319986620563245 12236239 1 17894911811265524570 12403259 415 18335131008308900397 12553582 1 18412536626307796481 12788726 201 18125721192804455264 13140716 1 17905319985343645465 13221675 6 18408602586746726050 13224815 77 17967810548356214057 13583140 156 16732704973421120185 14790565 3 17691976959597700857 15196674 1 18410575058893294636 15536298 74 18272082837980993776 15788980 27 18060138734553294716 15848702 151 17703519804527010566 1601671 61 18411137991915065420 16752209 62 18339632361140542641 16945 1 18339921644320292153 17349148 13 17775002396954435375 17357779 13 18336536170846323237 18186145 218 17894624834103274945 19862831 5 18408321090263634160 200 152 18131350808265068929 20645477 70 18337386149126866508 20775438 99 16907453822911185103 20871999 31 18409730638400613348 21033648 29 18114169861493040973 21267235 1 18412272743512024398 21637258 2 15913051959481402526 221357 26 18412541011844140581 221490 88 18265901430648269706 22393880 68 18337096926224242045 231179 274 17385435527565681948 23402539 116 18343018861602377516 23493267 7 18040156218645961786 23559900 14 18201429320202260008 2871803 45 18334011683817321452 296302 2 15357695283999129408 3004659 81 18261678061401781342 3286 77 16487247790018012458 335352 9 18267866086176094421 34934 24 18410851088500255536 350125 39 18411704253816007129 4280585 95 17336199165389836030 4340502 62 16370734694574805736 474 4 17313394473742372692 4921388 177 16443641171892901233 5104073 3 18411418392922950320 633830 44 18261950756890066159 7364860 26 18199744902948660136 9709674 26 18338793549948853291 9981440 41 17326055552042718592 > <PUBCHEM_SHAPE_MULTIPOLES> 441.01 9.85 2.04 1.23 2.52 0.51 0.19 -0.93 -3.16 0.06 0.07 -0.39 -0.3 -0.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 945.715 > <PUBCHEM_SHAPE_VOLUME> 242.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for HMDB0015655 (Methyltestosterone)
