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Showing structure for BMDB0000313 (16b-Hydroxyestrone)
22833517 -OEChem-03282323323D 43 46 0 1 0 0 0 0 0999 V2000 -5.1578 1.3590 0.4257 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6395 -1.4696 -0.2435 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1092 0.0670 0.4142 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7645 0.5125 -0.3671 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3588 -0.7738 0.2475 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3010 0.6905 0.0327 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5116 -0.5093 -0.5471 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6306 -1.9639 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7885 1.5913 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1101 -1.8713 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3025 1.9959 -0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8086 -0.5749 -0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1145 0.9015 -0.3942 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3501 -0.8512 1.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0016 -0.3601 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7180 2.1654 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 0.9147 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8674 -1.4671 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9407 1.0414 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2383 -1.3257 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7747 -0.0723 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7833 0.4196 -1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2164 0.7005 1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4342 -0.4616 -1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8251 -2.0085 -1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0103 -2.9068 0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6500 2.4966 -0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7510 1.8918 1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1113 -2.0683 0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -2.6872 -0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 2.8603 -0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3221 1.9908 -1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3637 1.0480 -1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3412 -0.8500 2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9003 -0.0251 2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8396 -1.7738 2.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6605 2.4717 1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2100 2.9758 -0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4952 -2.4629 -0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1063 2.3291 0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3596 2.0247 0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8807 -2.2015 -0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3055 1.0051 0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 40 1 0 0 0 0 2 12 2 0 0 0 0 3 21 1 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 22 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 23 1 0 0 0 0 7 10 1 0 0 0 0 7 15 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 13 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 16 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 22833517 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.68 12 0.45 13 0.34 15 -0.14 16 0.14 17 -0.14 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.08 3 -0.53 39 0.15 40 0.4 41 0.15 42 0.15 43 0.45 5 0.06 7 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 donor 5 4 5 9 12 13 rings 6 15 17 18 19 20 21 rings 6 4 5 6 7 8 10 rings 6 6 7 11 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 36 > <PUBCHEM_CONFORMER_ID> 015C696D00000001 > <PUBCHEM_MMFF94_ENERGY> 65.4023 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.696 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18343295977345655143 10906281 52 18338817636004285908 10967382 1 18411136896740382262 11132069 177 18341894095672454334 11315181 36 18334293188848299104 11578080 2 16843026796045147930 12011746 2 18410007719551933900 12107183 9 17691687783827855722 12236239 1 17346596352887585133 12251169 10 18341331171341104846 12403259 226 18268423702281456009 12403260 363 18340203106881469429 12507557 5 18272652359060174793 128620 24 11383835973866657594 13140716 1 18337114574039321169 13675066 3 18334297599563265458 13862211 1 18410287021618337246 14790565 3 17688594184022297180 15099037 51 18409446977301379853 15196674 1 18411418418687361564 15375358 24 18412263917633773574 15536298 74 18342738520307083278 15788980 27 18259988175588904296 16945 1 18193567880613839437 17349148 13 17918275376208228031 17492 89 18120654896616105819 17804303 29 18410857684963744116 1813 80 17312820477048748228 19141452 34 18413107272890221583 200 152 17989484130395533711 20028762 73 18129659841298276015 20645477 70 18342738473342466414 21033648 29 17917979590537598786 21267235 1 18410863178685825574 21279426 13 18120370956306399588 21421861 104 17896590692633536154 23402539 116 18343013398050490733 23559900 14 18343295985730101816 26918003 58 17894911841261672114 296302 2 18411140225055095964 3004659 81 18187930535208624158 335352 9 18410855425773763653 34934 24 18410851054040641118 350125 39 18411984702210702661 351380 180 18410291415079503255 3545911 37 18412826871628928500 4214541 1 18411135844331008805 4921388 177 16009041625923866025 5104073 3 18411136952326979505 542803 24 17675927603567917790 69090 78 18341609330328983767 9709674 26 18336831991050679831 > <PUBCHEM_SHAPE_MULTIPOLES> 414.56 10.31 2.14 0.84 4.02 0.18 0.26 0.05 0.99 -0.38 -0.14 -0.38 -0.13 0.2 > <PUBCHEM_SHAPE_SELFOVERLAP> 909.111 > <PUBCHEM_SHAPE_VOLUME> 224.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000313 (16b-Hydroxyestrone)
