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Showing structure for BMDB0002197 (7a,12a-Dihydroxy-cholestene-3-one)
21252277 -OEChem-03232313173D 74 77 0 1 0 0 0 0 0999 V2000 -0.5809 1.6519 1.0460 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9546 -2.2978 1.4342 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4888 0.6442 1.3961 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7915 0.1668 -0.9158 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0164 -0.9990 -0.2569 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4934 -0.9604 -0.5425 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0772 0.3955 -0.0051 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2305 -0.2326 -0.4923 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2605 1.4919 -0.3340 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6333 0.4952 -0.2570 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8056 -2.2379 -0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 1.6162 -0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2687 -1.7618 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2357 -2.1811 0.0398 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2940 -0.7596 0.3970 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7476 -2.0776 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6648 0.2021 -2.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3687 0.4977 -1.1901 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9535 0.6097 -1.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2510 1.7224 0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8231 -0.7167 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7282 -0.0420 -0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2321 2.0086 -0.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4676 1.7593 0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3453 0.5638 0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9186 0.0636 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2402 -0.5393 1.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5249 0.0385 0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7866 -0.6607 1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6110 1.5390 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1354 -0.9192 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6414 -1.0016 -1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9329 0.3966 1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2966 -0.0621 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6938 2.3515 -0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4941 -2.5975 -1.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6764 -3.0632 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4685 1.7696 -1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5963 2.5223 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -2.2560 0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7133 -2.0306 -1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8730 -3.0971 -0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0359 -0.7428 1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9896 -2.1737 -1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2381 -2.9137 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3725 0.2654 -2.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0935 -0.6850 -2.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1770 1.0721 -2.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3421 0.3118 -2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5526 -0.2249 -2.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5483 1.5320 -2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0323 0.6398 -1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6911 2.6526 0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2010 -0.7993 -0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2315 -1.5535 0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5177 0.5201 -1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8543 -1.0860 -1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2295 2.5114 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 2.2673 0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1895 2.5020 -1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5263 2.4577 -1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4135 -3.0903 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8581 2.6708 1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1321 -0.4808 1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8433 1.1073 1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2174 -1.6201 1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2839 -0.4280 2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4981 -0.1013 -0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6816 -0.2485 0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8955 -0.5453 2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7499 -1.7319 0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5675 1.7376 2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5518 1.9530 0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8015 2.0928 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 58 1 0 0 0 0 2 14 1 0 0 0 0 2 62 1 0 0 0 0 3 25 2 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 17 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 18 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 10 15 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 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 23 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 24 2 0 0 0 0 20 53 1 0 0 0 0 21 25 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 26 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 25 1 0 0 0 0 24 63 1 0 0 0 0 26 27 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 28 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 21252277 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 11 17 20 16 21 14 18 3 9 15 12 6 7 13 8 10 4 1 19 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.68 10 0.14 14 0.28 2 -0.68 20 -0.29 21 0.06 24 -0.14 25 0.49 3 -0.57 53 0.15 58 0.4 62 0.4 63 0.15 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 23 hydrophobe 1 3 acceptor 3 28 29 30 hydrophobe 5 18 22 26 27 28 hydrophobe 5 4 5 8 11 13 rings 6 10 15 20 21 24 25 rings 6 4 5 6 7 9 12 rings 6 6 7 10 14 15 16 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> 2 > <PUBCHEM_CONFORMER_ID> 014448B500000005 > <PUBCHEM_MMFF94_ENERGY> 100.6506 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.991 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18260266386316844464 106641 1 18341896316555798371 11135609 201 17704066304644814521 11456790 92 18271801303032802504 11534866 41 17313108549058699235 11578080 2 17416108706298345282 11646440 116 18411418423315132064 12236239 1 17632854235085679854 12596602 18 18131072653820558315 12788726 201 17275103886404551096 13073987 5 18337388228022939017 13140716 1 18193554703854947140 13540713 4 17971464105247019934 13668630 136 11314029076110191681 13782708 43 13551460454305441816 13811026 1 18187085066627650755 14251764 18 17989203776616368437 14394314 77 18202284697926978521 14849402 71 18059856220859734769 15188451 53 14923940154528638007 15475509 35 17023455331983351098 15840311 113 18202568397042386209 20028762 73 11746929893378081208 21150785 3 8646771092655907560 21267235 1 18336550421911782038 21623969 137 18333171665265211483 21781051 124 17895772758882610146 21792934 111 18336542729535677365 22149856 69 18336562516787581585 22224240 67 18413390943434204643 22956985 138 15359639109447480658 23559900 14 18270951441370469936 23576562 1 11743255351519492161 24771293 8 18129373955247220204 249057 3 9943802292376196977 3004659 81 9799689286101380007 3178227 256 18334858342014636800 3383291 50 17168440346027028715 34934 24 18272922856485501494 4093350 32 17203896240582265630 4340502 62 18187083953234264290 465052 167 16587739841935999244 5104073 3 18189330169806690809 5283156 175 13117998899372265443 59682541 35 18261394485468346249 59755656 215 18410849933581658982 6081469 158 12175632780367988696 > <PUBCHEM_SHAPE_MULTIPOLES> 599.78 19.49 2.18 1.5 24.36 0.47 -0.38 -3.6 11.83 -1.15 0.13 0.33 -0.17 0.43 > <PUBCHEM_SHAPE_SELFOVERLAP> 1251.295 > <PUBCHEM_SHAPE_VOLUME> 338.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0002197 (7a,12a-Dihydroxy-cholestene-3-one)
