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Showing structure for BMDB0004611 (7a-Hydroxydehydroepiandrosterone)
65517 -OEChem-03232314273D 50 53 0 1 0 0 0 0 0999 V2000 0.1324 -2.4684 -1.2062 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0532 1.0907 -0.6654 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8928 0.0270 -0.1474 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1512 0.5052 -0.3374 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6363 -0.6451 0.3690 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0880 -0.6388 -0.1235 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7898 0.7073 0.1412 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6322 0.6087 0.2158 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6094 1.8632 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0974 1.7577 -0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0719 -1.9944 0.1234 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0651 -1.6780 0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2648 -0.7815 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 1.4377 -0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1946 0.3103 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4168 -1.1841 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5533 -1.9208 0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8756 1.1440 1.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6686 1.3032 1.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7617 -0.8387 0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9799 1.4121 -0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5072 -0.0172 -0.4731 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2232 0.2119 -1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6281 -0.4676 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0565 -0.7981 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5449 2.3461 0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1295 2.5474 -1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1914 1.5055 -1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5785 2.7360 -0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3461 -2.7402 0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8456 -2.6888 0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0613 -1.7044 1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3058 1.0556 -1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1456 2.4836 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6323 -1.6152 -1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2275 -1.3886 0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0666 -2.8751 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3899 2.1094 1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8945 1.2577 2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4494 0.4391 2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3971 2.3614 1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6648 1.2794 2.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9868 0.8269 2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1362 -1.8701 0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0102 -0.4820 1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2152 1.9465 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5046 1.9623 -1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4142 -0.4908 -1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2405 -3.3650 -1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9838 0.4386 0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 49 1 0 0 0 0 2 15 2 0 0 0 0 3 22 1 0 0 0 0 3 50 1 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 23 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 12 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 17 1 0 0 0 0 11 30 1 0 0 0 0 12 16 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 65517 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.68 11 0.42 13 -0.28 15 0.45 16 0.06 17 -0.29 2 -0.57 20 0.14 22 0.28 3 -0.68 37 0.15 49 0.4 50 0.4 7 0.06 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 3 donor 5 6 7 12 15 16 rings 6 4 5 6 7 9 10 rings 6 4 5 8 11 13 17 rings 6 8 13 14 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0000FFED00000001 > <PUBCHEM_MMFF94_ENERGY> 65.1216 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.769 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17704077308641170552 10498660 4 18333733494411614052 10759866 29 18113903758351715694 10863032 1 18410009922833213810 10906281 52 18264509337764939461 10967382 1 18408040701797520430 11132069 177 18410851096710512035 11578080 2 17271999054361578442 12011746 2 18411423899434961574 12236239 1 18060138726327473669 12403259 226 18409159987624019509 12403259 415 18411692180209322329 12592029 89 18186516579807186059 12670546 56 15864342511211225413 12788726 201 17917721166518951576 13140716 1 17905332075628773043 13224815 77 18201721738786853905 13533116 47 18131069298981672738 15099037 51 18335420179455113543 15196674 1 18335421240116811311 15230672 131 13145272912756470587 15536298 74 18411980260702776754 1601671 61 18333169466384530188 16945 1 18191019208360548914 17349148 13 18343017779175595161 18186145 218 17846494859074106528 200 152 18202843249548388781 20602899 9 16773802514828876974 20645477 70 18337953390053400982 20905425 154 17977097964289179878 21033648 29 18272355486620829921 21267235 1 18335709304037954426 21279426 13 18192429671320216287 21524375 3 18412263917460018435 23402539 116 18130783473218610455 23419403 2 16326464190596650700 23557571 272 18129388274562618663 23559900 14 18271804678930097312 2748010 2 18410014316658682070 296302 2 16950284013616216257 3004659 81 18113901520942844822 3286 77 17917423182109525672 335352 9 18335701615645483887 34934 24 18334853965769593882 350125 39 18408890658899100989 3545911 37 18409450306053982392 495365 180 17632002144155843826 5104073 3 18335702715135857281 69090 78 18341890818158915223 7164475 11 17909541006214402295 9709674 26 18261678185085316963 > <PUBCHEM_SHAPE_MULTIPOLES> 435.14 9.34 2.22 1.05 2.56 0.55 0.29 -0.93 -0.93 -0.4 -0.23 -0.09 -0.25 0.19 > <PUBCHEM_SHAPE_SELFOVERLAP> 935.44 > <PUBCHEM_SHAPE_VOLUME> 237.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0004611 (7a-Hydroxydehydroepiandrosterone)
