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Showing structure for CHEM045190: 17β-hydroxy-17-(3-hydroxypropyl)androst-4-ene-4-one
13314936 -OEChem-10101916123D 59 62 0 1 0 0 0 0 0999 V2000 -4.0931 1.3252 1.1189 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1753 -1.9879 -0.3657 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8383 -2.5948 -0.5194 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7167 0.9048 0.6274 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0199 0.5728 -0.7095 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4852 0.8710 -0.6935 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1588 0.0310 0.4364 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2046 0.6186 0.2558 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0869 0.0192 1.7152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8892 1.2742 -1.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7210 0.2394 0.5063 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4384 0.2124 1.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3208 1.1733 -1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1333 0.5468 -2.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5678 2.3962 1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3224 0.0799 -0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6318 0.8183 -2.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6232 -0.8564 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3150 -0.8336 1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0940 1.6433 1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8219 -0.9953 1.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0750 -1.0261 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4193 -0.6480 -1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2019 -1.2917 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4829 -2.4925 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1159 -0.5061 -0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6390 1.9386 -0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9993 -1.0240 0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2686 -1.0415 1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5404 0.2269 2.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8122 0.7971 -2.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6016 2.3247 -1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6531 1.2005 2.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 -0.5150 2.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7958 2.1617 -1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9006 0.5477 -1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6814 1.1554 -2.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -0.5034 -2.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0444 3.0810 0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0330 2.5681 2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5262 2.7142 1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8073 1.8943 -1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0549 0.5473 -2.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9846 -1.4752 -0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5288 -1.2361 1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -1.8080 1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0767 -0.5959 2.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5905 2.4421 0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8313 1.7600 2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1710 1.8311 0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9491 0.9997 2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1455 -1.8333 1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3565 -0.0984 1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7413 -0.4748 0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2865 -0.6367 -1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8080 -0.7478 -2.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8717 -3.0758 -0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3880 -2.9314 0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3793 -2.1020 0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 51 1 0 0 0 0 2 24 2 0 0 0 0 3 25 1 0 0 0 0 3 59 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 15 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 23 2 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 22 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 24 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 25 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13314936 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.68 11 0.14 16 -0.28 17 0.14 2 -0.57 21 0.06 23 -0.14 24 0.49 25 0.28 3 -0.68 51 0.4 56 0.15 59 0.4 8 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 3 donor 5 4 5 8 10 13 rings 6 11 16 19 21 23 24 rings 6 4 5 6 7 9 12 rings 6 6 7 11 14 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <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> 00CB2B7800000001 > <PUBCHEM_MMFF94_ENERGY> 82.6689 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.764 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 16056876935783922834 10366900 7 15647054850145310820 10498660 4 12901550139254464598 10693767 8 17313088757316772315 11796584 16 18269838622894936934 11961588 58 12179841714736193375 12011746 2 15502380019314581134 12166972 35 18186803599270430797 12236239 1 18113910342431273825 12403259 415 13768216020953327037 12553582 1 16515689935362452164 12596602 18 18341611504093839848 12633257 1 15410887483276485533 12969540 114 14490470906771510667 13140716 1 14763763352007166218 13583140 156 17702376260920999712 13675066 3 16773513291741317040 13782708 43 18413107259995224703 14251751 18 18343584040238085110 14251764 30 18272367629010352847 14341114 176 15051731950783161014 14341114 328 13038896746740134874 15183329 4 17240470421993225495 15188451 53 18341326756136135535 15880784 105 18409451396669921968 16752209 62 16443339849851618884 17349148 13 17967821526224044416 17357779 13 15936411126124464822 17492 54 15574710305031357163 1813 80 17704079533624582033 18222031 100 17530677719238976292 18785283 64 16414344748937472433 19377110 9 13183014134081852661 19784866 240 18333450958783599095 19862831 5 15574724577566475136 200 152 17676492721994773513 20028762 73 18411698811396695542 20739085 24 14691755210607825705 20775438 99 17391347786225075547 21033648 29 15983679041298807224 21521239 73 17168421670812989531 21637258 2 18271523182689455743 221357 26 16660364761823926636 22393880 68 16950273001488790477 23559900 14 18409722976131907024 23569914 152 15868807546544302315 23569914 2 10739812624149983206 2838139 119 11098119120383926687 29717793 49 17894630370305732807 3004659 81 18114177562279731787 3286 77 18410854356765048776 3680242 22 14476960056724506662 392239 28 14548726288544142146 463206 1 18263923405415858491 465052 167 17846500373838591946 474 4 12613626527532814966 5104073 3 17561084704498897057 59682541 52 15792271788017917091 7495541 125 18273217516827278544 9709674 26 16371306505193736928 > <PUBCHEM_SHAPE_MULTIPOLES> 496.88 12.73 2.08 1.86 4.32 0.63 0.02 10.88 -2.76 2.01 -0.26 -0.67 -0.51 -1.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 1053.782 > <PUBCHEM_SHAPE_VOLUME> 275.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045190: 17β-hydroxy-17-(3-hydroxypropyl)androst-4-ene-4-one
