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Showing structure for BMDB0001993 (7a-Hydroxy-cholestene-3-one)
123743 -OEChem-03232312523D 73 76 0 1 0 0 0 0 0999 V2000 1.7655 -1.4535 -2.0976 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8086 -2.2679 0.6828 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8707 1.2483 0.1263 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1355 0.4662 -0.9832 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3863 0.6654 -0.9511 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9216 0.1712 0.4320 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3303 0.8806 -0.2373 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3884 0.7027 1.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9006 0.8370 -2.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4890 0.3045 0.5621 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1406 0.8062 1.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3596 0.9830 -1.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0931 -0.0654 -2.1061 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4264 1.6977 0.4314 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6525 2.7810 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1636 -0.3025 -0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6084 0.1016 -2.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9378 -0.4595 1.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9377 1.7794 0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8435 1.2431 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2886 1.6129 1.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4327 -0.7316 1.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2153 -1.1375 -0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8764 -1.4668 0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1825 -0.2285 0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5740 -0.6366 -0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9411 -2.0950 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8743 -2.3858 1.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0087 -3.0500 -0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3237 -0.6071 -0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6095 1.7317 -1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6950 -0.9060 0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4644 -0.1782 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6795 -0.3497 1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8101 1.2369 2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8103 0.0701 -3.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5400 1.7808 -2.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4154 1.8595 1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4207 0.3128 2.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7614 1.9425 -2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9866 0.1920 -2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7592 0.3400 -3.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3466 2.7534 0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1394 3.2882 0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4041 3.0572 0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0469 3.2266 -0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8719 1.1496 -2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0734 -0.4904 -2.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4158 -1.4254 1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6533 0.0948 2.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 1.8732 0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5291 2.4013 -0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6259 2.2235 1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5821 1.8748 0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9830 1.4396 -1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2222 1.9224 2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5352 2.3061 2.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0718 0.5976 2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6516 -1.3559 2.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0126 0.1924 1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6589 -1.5579 -1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8528 -1.5475 -2.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4433 -0.8648 -0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1006 -0.4047 1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6387 -0.4816 -1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3209 0.0265 0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9680 -2.2699 -0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8486 -2.3839 2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2949 -3.3754 1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4563 -1.6509 2.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9825 -3.0175 -0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3605 -4.0820 -0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9891 -2.8215 -1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 62 1 0 0 0 0 2 24 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 31 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 33 1 0 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 12 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 17 1 0 0 0 0 13 42 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 23 2 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 22 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 25 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 24 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 24 1 0 0 0 0 23 61 1 0 0 0 0 25 26 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 27 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 123743 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 6 5 3 8 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.68 10 0.14 13 0.28 16 -0.28 17 0.14 2 -0.57 22 0.06 23 -0.14 24 0.49 61 0.15 62 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 21 hydrophobe 3 27 28 29 hydrophobe 5 14 20 25 26 27 hydrophobe 5 3 4 7 9 12 rings 6 10 16 18 22 23 24 rings 6 3 4 5 6 8 11 rings 6 5 6 10 13 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <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> 0001E35F00000001 > <PUBCHEM_MMFF94_ENERGY> 88.1409 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.845 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17131824374241373368 10554248 39 8646227882783954145 10693767 8 16443333252908336866 10906281 52 13254789192138662432 11135609 99 18334011714077771666 11646440 116 16056878022679557346 11828532 37 18053944237385384791 12011746 2 14129069075737260580 12035758 1 16917064460321864967 12166972 35 17822012020905736133 12236239 1 17894635820376761564 12422481 6 16630254679643616725 12596602 18 18412542111113305537 13140716 1 16198998760992386232 13782708 43 18410011022461184867 14068700 675 17603861178803312492 14251764 30 18411133636870702107 14400156 266 11459794584528344920 14765038 42 14620789435541936065 14931854 50 14057004863328777242 15183329 4 13984654842121133901 15188451 53 18411134749668158431 15238133 3 10591760952728197918 17349148 13 17458918032722964824 17913733 40 15770062722446081287 18222031 100 16443343165687632140 20028762 73 18114179722532640346 20775438 99 17025439077986197067 21267235 1 16486982756698519420 21424621 283 10807938176101766637 21521239 73 16443065023552562011 21623969 137 17203328914062508959 21637258 2 18334292072177745373 21781051 124 17703801323181498742 22122407 14 11455593448465007931 221357 26 15719396088487582276 22149856 69 16558486248526347515 2215653 11 15140683565970988080 22393880 68 13984953956143933873 23522609 53 17679050147408063396 23569914 152 14566418465791047483 2748736 6 9799425390895687403 3680242 22 15913037678520243230 392239 28 16271919424523877227 397830 11 18200581600921241185 4340502 62 16702303451043154718 439807 62 17749677393894993163 465052 167 18343863325124021896 5104073 3 16701469939973146491 59682541 52 14707476002144873283 59755656 215 13984660339083160727 6009941 240 17917150473377773065 > <PUBCHEM_SHAPE_MULTIPOLES> 585.07 17.22 2.48 2.14 13.2 0.93 -0.41 16.07 4.52 3 0.37 -1.18 -0.04 -0.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 1219.683 > <PUBCHEM_SHAPE_VOLUME> 331.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0001993 (7a-Hydroxy-cholestene-3-one)
