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Showing structure for BMDB0011644 ((24R)-Cholest-5-ene-3-beta,7-alpha,24-triol)
53481010 -OEChem-03232316493D 76 79 0 1 0 0 0 0 0999 V2000 -1.9067 2.5919 0.8400 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0774 0.1287 0.8152 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5554 1.4644 1.7233 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5221 -0.6915 -0.5322 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1732 0.6658 -0.3066 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6759 0.6414 -0.6178 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3696 -0.4448 0.2610 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9791 -0.2829 -0.2034 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0998 -1.6916 0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9117 -0.5637 -0.0802 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7110 1.6551 -1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6194 -1.8068 0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1352 1.0967 -0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3401 2.0160 -0.3918 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0691 -1.2672 -0.6031 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4059 -1.2286 -1.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5527 0.8221 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6124 -1.3167 1.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8350 1.9517 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1382 -1.3435 -1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0631 0.8875 -0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1394 -1.2855 1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4243 -0.5379 -0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6605 0.1460 0.9562 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1240 -2.4258 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9652 0.0772 0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2685 0.8808 0.4491 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4961 0.0696 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7709 -1.1632 0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7483 0.9549 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0717 0.9174 0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8208 0.3867 -1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2964 -0.0841 1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0458 -0.1023 0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -2.6910 0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0978 -1.3855 1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4447 1.7009 -2.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6289 2.6687 -0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0189 -2.4541 1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7941 -2.3325 -0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7385 1.7854 -0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5787 1.0336 -1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0269 2.6917 -1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8852 -1.6884 -1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9380 -0.6035 -2.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6300 -1.2927 -2.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8145 -2.2426 -2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2925 -2.3651 1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3023 -0.8760 2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3514 2.9051 -0.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5622 -0.9178 -2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1878 -1.3406 -1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8575 -2.3970 -1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4233 1.9245 -0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4529 0.4688 -1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5515 -1.7787 1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5079 -1.8695 0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4236 0.2130 -1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1557 -1.2833 -1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4233 0.6827 1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3279 -3.1491 0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0645 -2.9787 0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0544 -2.0863 1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2867 3.4852 0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0947 -0.7025 1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2152 0.7455 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4424 -0.3429 1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1060 1.7105 -0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3111 -0.2735 -1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8077 2.0395 1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9033 -0.8939 1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6819 -1.6731 0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9556 -1.8896 0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0411 1.2778 0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5794 1.8480 -0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5944 0.4114 -0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 64 1 0 0 0 0 2 24 1 0 0 0 0 2 67 1 0 0 0 0 3 27 1 0 0 0 0 3 70 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 16 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 33 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 19 1 0 0 0 0 14 43 1 0 0 0 0 15 23 1 0 0 0 0 15 25 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 24 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 24 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 26 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 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 68 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 69 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 30 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53481010 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 31 62 11 63 21 66 32 27 51 14 76 39 19 75 53 20 61 12 22 44 35 65 10 50 74 67 25 9 72 18 56 59 13 57 3 73 7 28 45 23 52 34 17 60 42 26 15 40 30 8 58 38 1 49 68 33 69 5 6 64 29 4 36 41 37 70 48 71 16 46 55 43 24 54 47 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.68 10 0.14 14 0.42 17 -0.28 19 -0.29 2 -0.68 21 0.14 24 0.28 27 0.28 3 -0.68 50 0.15 64 0.4 67 0.4 70 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 25 hydrophobe 1 3 acceptor 1 3 donor 3 28 29 30 hydrophobe 5 4 5 8 11 13 rings 6 10 17 18 21 22 24 rings 6 4 5 6 7 9 12 rings 6 6 7 10 14 17 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <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> 03300E3200000002 > <PUBCHEM_MMFF94_ENERGY> 95.3366 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.991 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18411136944243439826 10299344 5 17603586335878118192 106641 1 18113337527122531520 11315181 36 17894632569070564205 11991303 11 16343411917304763892 12166972 35 16443353104094100541 12236239 1 17095246920930698559 12596602 18 17967527952698994856 12741549 16 16081084887724746549 12838862 33 18335126589140681885 13073987 5 18261393282634870771 13811026 1 18334856082682250799 14251752 14 11455891360797739040 14251764 18 17531250573508477006 14394314 77 18410858725037140809 14849402 71 18263648527688301460 15183329 4 10303817583961482892 15338160 23 17346047654000370889 15461852 350 17346593110783454055 18608769 82 18409450314422657003 19611394 137 18261683678379864858 19841028 212 16443335426409721802 21033648 29 17845638361829649858 21130935 74 18340493257877481451 21150785 3 10953455241202525432 21267235 1 18262813890998361447 21792934 111 18335980882971879344 22224240 67 18060700597853960751 23559900 14 18338510940800615832 23576562 1 11959429224307029811 249057 3 10087634901499812210 3383291 50 17895198839039520171 34797466 226 17561368361825499692 350125 39 18335706060926254501 4073 2 18113903775843328482 4093350 32 17417818296861695014 4325135 7 18272651250969135812 4340502 62 18333731312789929474 5104073 3 18265615385821153186 59682541 35 18409450323133605842 > <PUBCHEM_SHAPE_MULTIPOLES> 599.78 21.53 2.16 1.22 23.55 0.18 -0.15 1.91 7.95 -0.49 0.12 -0.03 -0.13 0.56 > <PUBCHEM_SHAPE_SELFOVERLAP> 1246.661 > <PUBCHEM_SHAPE_VOLUME> 341.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0011644 ((24R)-Cholest-5-ene-3-beta,7-alpha,24-triol)
