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Showing structure for CHEM043181: Pregn-4-ene-3,20-dione, 9-bromo-11β,17-dihydroxy-, (11β)-
10928025 -OEChem-10101914573D 55 58 0 1 0 0 0 0 0999 V2000 -1.0569 -0.0279 -2.1844 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.5175 -0.1562 -1.8941 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0082 2.2375 1.1935 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4349 0.2242 0.9130 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1726 0.0819 -1.0646 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2224 0.1752 0.1738 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3624 -1.0725 -0.1346 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0674 -0.9828 0.4227 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8203 0.2878 -0.1192 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5606 -0.2809 -0.4754 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5401 1.4002 -0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2977 0.4003 0.4811 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0541 1.5883 -0.0723 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2564 -2.2290 0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6766 -1.7764 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8628 -2.2809 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4519 0.4087 1.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0298 -0.9335 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2998 -2.1856 0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0771 1.5984 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3120 0.6291 2.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7589 0.5239 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5840 1.5001 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2735 -1.0280 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0856 0.1831 -0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0954 1.7148 -0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2799 -1.1826 -1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0230 -0.8797 1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5890 1.3184 -1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0967 2.3072 -0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 2.3214 -0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9879 -3.1675 -0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1948 -2.3984 1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3573 -1.9641 0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0280 -2.3787 -0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3712 -3.1105 0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8634 -2.5612 -0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0078 1.3385 1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5128 0.5040 2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0156 -0.3968 2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2892 -2.2130 1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8392 -3.0875 0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8975 1.6767 -1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7307 2.5495 0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0656 1.6583 2.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3053 0.4356 2.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6155 -0.0235 2.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2746 -0.6384 -2.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0690 2.3103 -0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8764 1.5900 1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7048 2.8971 1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7588 -1.9853 -0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5706 1.3884 -1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2066 2.3095 -1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 2.3547 -0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 48 1 0 0 0 0 3 13 1 0 0 0 0 3 51 1 0 0 0 0 4 22 2 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10928025 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.23 10 0.34 12 0.14 13 0.28 18 -0.28 19 0.14 2 -0.68 22 0.45 23 0.06 24 -0.14 25 0.49 26 0.06 3 -0.68 4 -0.57 48 0.4 5 -0.57 51 0.4 52 0.15 9 0.23 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 5 6 7 10 14 15 rings 6 12 18 20 23 24 25 rings 6 6 7 8 9 11 13 rings 6 8 9 12 16 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 10 > <PUBCHEM_CONFORMER_ID> 00A6BF9900000001 > <PUBCHEM_MMFF94_ENERGY> 102.785 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.907 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17775569749149095522 10498660 4 18411145735878055312 10863032 1 18340491075400527051 10906281 52 18200613431472296041 11370993 70 18408041818489361699 12011746 2 18413388743687937967 12236239 1 17989203720702613757 12403814 3 17385439933843496694 12553582 1 18266199308205492504 12788726 201 18059579022847427169 13140716 1 18193284206745846272 13224815 77 18202283585039155714 13533116 47 18130504137215279867 13583140 156 17988920119490472107 14787075 74 18412823573384098037 14790565 3 18408327665827305709 15196674 1 18409731733538366851 15375358 24 18408327683138718842 15788980 27 15430036565101247506 1601671 61 18334012800160574468 16752209 62 18335420106483094961 16945 1 18260842521788034091 17349148 13 17917714582908592341 1813 80 16660370263761455119 18608769 82 18262523718887346243 200 152 17846777408430866379 20511986 3 17968360329876686754 20715895 44 18043242444917332565 21029758 11 18343581850157919393 21033648 29 16702007656909230225 21267235 1 18410583855002634835 21279426 13 18266739078552506021 21285901 2 17968090859755698719 21421861 104 17532077324890994146 23227448 37 18336270149008676869 23402539 116 18271800241806685926 23559900 14 18340762771000793241 296302 2 17531249460964078779 3004659 81 18261110721559182250 335352 9 18407760327187272550 34797466 226 17846505854195873452 34934 24 18408882953754119762 350125 39 18336836402514635179 4340502 62 18260832587502350082 474 4 17096097999355970412 5104073 3 18335987480041854818 59755656 215 18335988567544637086 > <PUBCHEM_SHAPE_MULTIPOLES> 517.53 10.74 2.17 1.44 0.54 0.54 -0.15 -2.11 -1.74 -0.17 0.24 -0.02 -0.28 -0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 1096.957 > <PUBCHEM_SHAPE_VOLUME> 296.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043181: Pregn-4-ene-3,20-dione, 9-bromo-11β,17-dihydroxy-, (11β)-
