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Showing structure for BMDB0006893 (3a,7a-Dihydroxy-5b-cholestane)
3080603 -OEChem-03232315473D 77 80 0 1 0 0 0 0 0999 V2000 1.9043 0.7958 2.4153 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8480 3.6580 -0.3571 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0560 -0.7702 0.8799 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7025 -1.3261 -0.3442 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5729 -1.0004 0.8048 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1223 -0.2915 -0.4794 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6799 -0.4821 -0.6299 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1512 -0.9912 0.0885 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3916 0.0354 0.6646 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2097 -0.5630 -1.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3152 -0.6806 -1.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -1.3383 2.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3002 -0.5304 2.0788 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1795 -1.3619 1.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8236 -0.6093 1.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2612 0.2793 -1.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5247 -2.8490 -0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2701 -1.6501 -0.7052 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3975 1.5751 0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0429 -1.9754 -0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2249 1.7955 -1.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9692 2.2443 -0.4740 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6737 -1.2382 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1340 -1.3025 -2.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9745 0.2665 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3537 0.6167 0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6832 2.1205 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6126 2.6681 -1.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7242 2.9050 1.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1026 0.3206 0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7559 -2.0764 0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 0.7822 -0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2582 0.0999 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4489 -0.2638 0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4717 0.5000 -1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6493 -0.9253 -2.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5606 -1.7007 -2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5996 -0.0280 -2.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6079 -0.7274 2.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3802 -2.3517 2.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0082 -1.1667 2.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6059 -2.3562 1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7841 -0.6418 2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1208 -1.6648 1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2907 -0.1385 2.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7562 -0.0182 -2.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3113 -0.0156 -1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5237 -3.1381 -0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 -3.4395 0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0298 -3.1881 -1.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2173 -2.7416 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3930 1.9715 0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9857 1.8867 1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1311 -2.1106 -0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6633 -2.6309 -0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6569 -2.3474 -1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6840 2.2575 -2.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1907 2.1599 -1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0359 2.0113 -0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4300 -1.7515 -0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8158 -1.6160 0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0161 0.7590 2.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8922 -0.2479 -2.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0764 -1.4988 -2.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3995 -1.9369 -2.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2176 0.7876 0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8908 0.6266 -1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 3.8743 -0.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4196 0.2757 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1188 0.0628 -0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7043 2.2584 0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0075 3.6897 -1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5883 2.7072 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2150 2.0588 -1.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0491 3.9488 1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7002 2.9135 0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7079 2.4918 2.1862 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 22 1 0 0 0 0 2 68 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 30 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 17 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 7 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 20 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 8 33 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 14 42 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 16 21 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 18 51 1 0 0 0 0 19 22 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 22 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 23 25 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 26 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 27 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3080603 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 3 4 5 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.68 13 0.28 2 -0.68 22 0.28 62 0.4 68 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 24 hydrophobe 3 27 28 29 hydrophobe 5 18 23 25 26 27 hydrophobe 5 3 4 8 12 14 rings 6 3 4 5 6 10 11 rings 6 5 6 7 9 13 15 rings 6 7 9 16 19 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 10 > <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> 1 > <PUBCHEM_CONFORMER_ID> 002F019B00000001 > <PUBCHEM_MMFF94_ENERGY> 98.6208 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.948 > <PUBCHEM_SHAPE_FINGERPRINT> 10554248 39 17489312928087537247 10556698 54 16700312124724309361 10674148 151 17895207601922037230 10693767 8 13686304543134961780 12422481 6 15574716868274317179 12596602 18 17821450171022865097 12633257 1 15502659363834765839 13140716 1 15503789726407762838 13944108 23 16765648275406255505 14211702 104 9727633917031124045 14251764 30 9079118843301228069 14347329 18 18202285762888502401 14790565 3 18410013238996625453 14848178 5 10519982660782832453 15082195 135 17704358774928285352 15163728 17 18342462525983098215 15183329 4 15338834245079012363 15188451 53 8070027749327627225 15238133 3 18341602742270846488 15475509 35 10665223778429720100 15840311 113 18113900421378495917 17349148 13 11671516632759233070 17913733 40 16877937210093439131 18222031 100 12679466391040616202 19438510 23 18188209930756733424 20567600 247 10663835078222192780 20691028 202 18056483855726218425 20775438 99 13326269503764484204 21033648 29 18272643584595002555 21424621 283 18260833704715898139 22122407 14 18263369238316876377 22393880 68 16271922782819434399 23559900 14 15123512579175320042 23569914 152 14401560900763246681 23569914 2 17838007716399846497 25222932 49 7997674369060114552 2748736 6 18340481167723793821 2838139 119 18339359772488343949 29717793 49 13039191398724118715 3472631 163 18410572886125302149 3680242 22 16515957159943480444 3882209 13 15836512604949845439 3918712 181 18341045234374408841 392239 28 16009025137607764913 46194498 28 16772090661603348795 465052 167 11530481138319410254 5104073 3 16805601529254031688 57724786 102 18334009506073600262 59682541 52 16199870557970615805 633830 44 18335697247711580039 > <PUBCHEM_SHAPE_MULTIPOLES> 585.07 15.26 3.03 2.15 19.32 2.33 -0.37 14.4 1.39 0.99 0.39 -1.16 -0.26 -1 > <PUBCHEM_SHAPE_SELFOVERLAP> 1207.415 > <PUBCHEM_SHAPE_VOLUME> 335 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0006893 (3a,7a-Dihydroxy-5b-cholestane)
