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Showing structure for BMDB0011643 ((24R)-Cholest-5-ene-3-beta,24-diol)
53481009 -OEChem-03232317133D 75 78 0 1 0 0 0 0 0999 V2000 8.1129 0.2431 -0.9762 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4792 1.3546 -1.8799 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4495 -0.5706 0.5853 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2393 0.7676 0.2515 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7390 0.7717 0.5642 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4382 -0.3722 -0.2267 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9060 -0.1992 0.2142 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1849 -1.6500 -0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9856 -0.4347 0.0930 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6533 1.8105 0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7057 -1.7351 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0736 1.2321 0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3666 2.1257 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9934 -1.1526 0.6881 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3401 -0.9817 2.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6002 0.9720 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6770 -1.2936 -1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8594 2.0932 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2488 -1.0705 1.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1077 1.0659 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2035 -1.2257 -0.9942 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3534 -0.4243 0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6930 0.2165 -1.0806 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0359 -2.3914 -0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8891 0.0773 -0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1975 0.8812 -0.5595 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4237 0.1053 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6807 0.9822 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6863 -1.1973 -0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1471 0.9387 -0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8865 0.6179 1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -0.1012 -1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9660 -0.1102 -0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0112 -1.4389 -1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2324 -2.6380 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3946 1.9435 1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5719 2.7880 0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1114 -2.4495 -0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8860 -2.1667 0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5254 1.2507 1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6747 1.8652 0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0679 2.8706 0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9896 2.4796 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8139 -1.4883 1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8822 -0.3017 2.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6939 -1.0075 2.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7418 -1.9887 2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3808 -2.3452 -0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3353 -0.9643 -1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 3.0624 0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9693 -2.1289 1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6921 -0.5611 2.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3062 -1.0316 1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4446 2.1027 -0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 0.7529 1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6049 -1.7084 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6063 -1.8016 -1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0830 -1.1429 1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3620 0.3904 1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4209 0.6481 -2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2365 -3.0916 0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9737 -2.9395 -0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9627 -2.1392 -1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1397 0.7111 -1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0095 -0.7639 -1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4700 -0.2987 -1.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0439 1.7674 0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2436 -0.1498 1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7330 1.9123 -2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9687 1.2184 -1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5207 1.9242 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5267 0.4721 0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8134 -1.0176 -1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5968 -1.6830 -0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8676 -1.9107 -0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 66 1 0 0 0 0 2 26 1 0 0 0 0 2 69 1 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 10 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 9 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 16 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 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 18 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 22 1 0 0 0 0 14 24 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 48 1 0 0 0 0 17 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 23 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 23 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 25 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 26 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 27 1 0 0 0 0 26 67 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 68 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53481009 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 63 13 74 22 62 17 72 73 23 71 43 57 21 12 81 80 40 10 35 29 60 59 67 14 70 20 61 19 79 18 37 27 83 16 36 76 58 75 82 9 53 84 11 65 69 8 28 3 85 48 1 86 68 44 7 46 54 41 26 5 34 52 4 49 24 33 32 6 38 31 77 15 78 87 51 42 47 39 45 66 30 64 25 50 56 55 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.68 13 0.14 16 -0.28 18 -0.29 2 -0.68 20 0.14 23 0.28 26 0.28 50 0.15 66 0.4 69 0.4 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 24 hydrophobe 3 27 28 29 hydrophobe 5 3 4 7 10 12 rings 6 3 4 5 6 8 11 rings 6 5 6 9 13 16 18 rings 6 9 16 17 20 21 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 1 > <PUBCHEM_CONFORMER_ID> 03300E3100000002 > <PUBCHEM_MMFF94_ENERGY> 89.9705 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.841 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 14345793851490541199 10299344 5 17775567533710764077 106641 1 11097859597021625437 10906281 52 18200888300910670443 11719270 70 18060135427334194047 12011746 2 18410299116572939520 12236239 1 17275390897388020105 12838862 33 18342165688435942552 13073987 5 8213879066907102334 13685833 64 10303815379941789215 13782708 43 13110970820372665068 13811026 1 18343301504773470690 14028597 1 13551462636391603637 14068700 675 15554446310601329073 14117953 113 18273219689848583428 14251764 18 18113614595293829019 14294032 229 17273432577850477961 14849402 71 12468652633365358471 15131766 46 17098071709054943284 15183329 4 18413388722714229025 15247644 1 15554453985776556868 15439362 3 17462300337472023916 15849732 13 17846778520774681509 18335252 114 18342734118108445589 18608769 82 18262520403536577539 18681886 176 18130783477466111586 20157964 124 18411981364709857810 21033648 29 18041554862325407448 21150785 3 18186523198051257885 21267235 1 18342469169838660491 21424621 283 16950279573142336617 21792934 111 18341604903188080952 21792961 116 18334583429584333347 221357 26 18343304751948269880 22224240 67 10737286848951766329 22956985 138 15480170876919372196 23559900 14 18342174518129230120 23576562 1 18190183571128521845 249057 3 18342176691129168751 255183 451 17914061889360241678 29717793 49 17918278649226619044 3004659 81 18410572902825123376 3009799 131 18411138034616519713 335352 9 18413673529926093932 3633792 109 18131355215318434824 4073 2 17896041107964231627 4325135 7 17918276441354920725 4340502 62 17095240298703337667 484989 97 18269840972500653683 59755656 215 18335138678534467262 59755656 520 17313098692098146267 6081469 158 18260269608317536622 > <PUBCHEM_SHAPE_MULTIPOLES> 585.07 21.88 2.04 1.23 21.29 0.05 -0.16 2.48 9.31 -0.35 -0.01 0 -0.14 0.6 > <PUBCHEM_SHAPE_SELFOVERLAP> 1213.75 > <PUBCHEM_SHAPE_VOLUME> 333.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0011643 ((24R)-Cholest-5-ene-3-beta,24-diol)
