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Showing structure for LMDB00483 (19-Hydroxytestosterone)
16395893 -OEChem-03232314433D 50 53 0 1 0 0 0 0 0999 V2000 5.2926 -0.2829 0.3164 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9881 1.3648 1.7737 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2451 -0.9125 -1.2046 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2785 -0.6761 0.4143 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0134 0.6173 0.0009 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7909 -0.4671 0.7762 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0040 0.3349 -0.2934 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5179 0.5419 0.0802 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1898 1.4076 -1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7419 1.6503 -0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3033 0.0633 -0.6504 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5514 -1.6486 -0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0979 -1.8068 1.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8698 -1.2043 -1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1307 -0.7926 0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3391 -1.5998 1.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3209 1.5078 1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2583 1.0744 -1.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7013 1.5571 1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7727 0.9715 -1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3165 -1.2550 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1850 -0.4456 -0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -1.0952 1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7814 0.1117 1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0172 -0.2672 -1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1746 0.8812 -2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 2.3732 -1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7217 2.3247 0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2379 2.1773 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7594 0.7896 -1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7580 -1.6308 -1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6227 -2.6797 -0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6469 -2.3493 1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1013 -2.4429 0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6193 -2.0008 -1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -0.9869 -2.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3470 -1.0798 2.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7979 -2.5807 1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8650 0.9599 1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9359 2.3656 0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4110 1.8955 1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9346 0.5020 -2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9927 2.1194 -1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6096 2.5917 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9766 1.4033 2.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2013 1.2532 -2.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1980 1.6407 -0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7111 -2.2113 0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0634 -0.6287 -0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0979 2.0086 2.4940 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 19 1 0 0 0 0 2 50 1 0 0 0 0 3 22 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 23 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 8 15 1 0 0 0 0 8 18 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 14 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 21 2 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 20 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 20 22 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 16395893 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 13 14 8 2 5 9 3 10 7 6 12 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.68 11 0.28 15 -0.28 16 0.14 19 0.28 2 -0.68 20 0.06 21 -0.14 22 0.49 3 -0.57 48 0.15 49 0.4 50 0.4 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 5 4 5 11 12 14 rings 6 4 5 6 7 9 10 rings 6 6 7 8 13 15 16 rings 6 8 15 18 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 00FA2E7500000001 > <PUBCHEM_MMFF94_ENERGY> 70.1749 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.874 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18272094928630365192 10498660 4 17676211294320524334 10646746 165 17894906334670435020 11132069 177 18259985981045232376 11315181 36 18412829097176335904 11796584 16 16774078484084450991 12011746 2 18260547831692851958 12236239 1 18343305842906684897 12403814 3 16128656366581416801 12553582 1 18115045021245897452 12592029 89 17530956982623969737 12596599 1 18341899528421007535 12670546 177 18408318917216138583 128620 24 18411134749135389039 13140716 1 17896899817939590280 13224815 77 18410857663557232512 13583140 156 15625364715702802962 14289901 80 17418089927630717160 15163728 17 14636249557662580287 15309172 13 17894922801564537464 15375358 24 18334011722456040446 15788980 27 15985106280269051140 15848702 151 18202007581782377534 16752209 62 17676481714157195812 16945 1 17749115490821081528 17349148 13 18335695057330389528 1813 80 15554170362830965257 18186145 218 18335426741969911064 18219364 16 17895489054379574857 192875 21 18408885178272996013 19784866 170 11240004468269952309 19862831 5 18407478860140827447 19868273 293 17312824900353333650 200 152 18202561791440213695 20645477 70 18131351908309570558 21069387 34 18130517361498205638 21267235 1 18186805798625865527 22393880 68 18260816082359685431 23402539 116 18342737394814765564 23419403 2 15549368984241254971 23493267 7 15936704670096609024 23557571 272 18271801349976696635 23559900 14 18337389473774672368 2748010 2 17825401931191698251 296302 2 14851606582956002799 312423 11 17346610680872390176 3286 77 18060699485800081736 3380486 145 17837498814150594603 4028521 119 18187082849543642279 4990 188 18410853248309831422 5104073 3 17346035555071871898 69090 78 18411979191087452886 74978 22 17676777577374327868 9709674 26 18116998981840710263 > <PUBCHEM_SHAPE_MULTIPOLES> 435.14 8.96 1.9 1.48 0.49 0.11 -0.22 0.61 2.75 -0.08 -0.23 -0.4 -0.11 0.4 > <PUBCHEM_SHAPE_SELFOVERLAP> 935.638 > <PUBCHEM_SHAPE_VOLUME> 235.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for LMDB00483 (19-Hydroxytestosterone)
