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Showing structure for CHEM019188: (3alpha,5beta)-Cholestan-3-ol
91465 -OEChem-10091913573D 76 79 0 1 0 0 0 0 0999 V2000 -4.7594 3.7571 -0.0287 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6132 -1.3138 0.3235 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1364 -0.8004 -0.9248 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6510 -1.0221 -0.8450 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2031 -0.2610 0.4038 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7665 -0.4016 0.5360 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0642 -0.9920 -0.1103 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1105 -0.5144 1.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4450 0.0581 -0.7990 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4171 -0.6229 1.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6431 -1.4090 -2.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3515 -0.5654 -2.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1034 -1.4145 -1.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8703 -0.6684 -2.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3432 0.4510 1.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4346 -2.8294 0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1781 -1.6218 0.7137 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3787 1.5862 -1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1697 -1.8687 0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2419 1.9549 1.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9311 2.3600 0.1865 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5850 -1.2257 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0313 -1.2231 2.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8844 0.2788 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2671 0.6107 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5949 2.1164 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5137 2.7130 1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6416 2.8683 -1.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0158 0.2898 -0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8447 -2.0941 -0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9856 0.8020 0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1692 0.1011 -0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3761 0.5451 1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5408 -0.8514 2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5128 -0.2001 -0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6711 -1.6348 2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7077 0.0501 2.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5346 -0.8223 -3.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3088 -2.4297 -2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0187 -1.1810 -2.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0638 0.4648 -2.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5316 -2.4140 -1.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7116 -0.7141 -2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3223 -0.2694 -2.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1540 -1.7271 -1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8680 0.1897 2.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4066 0.2043 1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9318 -3.1384 1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6147 -3.1156 0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 -3.4461 -0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1270 -2.7161 0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3542 1.9218 -1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9469 1.8622 -1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2607 -1.9798 0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7784 -2.5790 0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8201 -2.1869 1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7063 2.4860 2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1954 2.2815 1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0082 2.1741 0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3373 -1.7169 0.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7344 -1.6383 -0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7849 -0.1643 2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9709 -1.3978 2.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2957 -1.8427 2.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1311 0.7782 -0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7932 0.6742 1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2176 3.9852 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3406 0.2338 -1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0288 0.0773 0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6185 2.2424 -0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1118 2.1284 1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9076 3.7355 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4867 2.7642 1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6328 2.4202 -2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9661 3.9092 -1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6148 2.8889 -0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 67 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 20 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 51 1 0 0 0 0 18 21 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 22 24 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 25 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 26 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 70 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 91465 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 4 5 6 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.68 21 0.28 67 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 23 hydrophobe 3 26 27 28 hydrophobe 5 17 22 24 25 26 hydrophobe 5 2 3 7 11 13 rings 6 2 3 4 5 8 10 rings 6 4 5 6 9 12 14 rings 6 6 9 15 18 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <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> 0001654900000001 > <PUBCHEM_MMFF94_ENERGY> 90.0372 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.804 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 15791733027351227958 10319926 262 14635134687147045386 10498660 4 16701725061072954123 10670039 82 17346884438140971360 11112241 14 17748821934096079418 11135609 201 18411705412918684937 12422481 6 18186523189831095692 12596602 18 18259987067397827626 12633257 1 15357992173824819330 13383661 66 11885657521975949493 13583140 156 18271521988720488539 13627167 48 17274823605655790696 13690498 29 16485552437477166478 14202776 33 18059009621921367903 14211702 104 10737286823108285184 14251751 18 9079113358580797768 14251764 30 9727630596793953044 14739800 52 18261671454908513576 14790565 3 18410012135179422388 14848178 5 8358262536194740292 15163728 17 18060145314506489502 15183329 4 16702307879887627172 15475509 35 10809643522926523332 15575132 122 18131353024785133472 17913733 40 17458335343505884106 19958102 18 15410903946598405044 20567600 247 10375868567966004252 21033648 29 16588297250875219821 21756936 100 18340766052650939898 22122407 14 18335145319198109040 22393880 68 15841256099796113095 23379529 103 12173607501461820509 23559900 14 18125447418931043414 23569914 152 12460509469418408456 23569914 2 17830407874843514964 25122255 55 9727631717738700032 2748736 6 18335696196167292096 2838139 119 18342173410539350784 392239 28 17095519613000170892 4058900 60 18130796620441233206 4258327 124 18272650126495189757 439807 62 9439109962695430281 474113 269 12685093730929038289 5104073 3 16009299903877292664 543368 44 18271240633559334264 57724786 102 18334293133266821458 6034566 193 18342460352265546591 633830 44 18339358565729426710 6608658 132 17703801297048126960 > <PUBCHEM_SHAPE_MULTIPOLES> 570.36 15.37 3.13 2.03 17.99 2.64 -0.24 14.75 0.3 0.75 0.16 -0.85 -0.43 -0.99 > <PUBCHEM_SHAPE_SELFOVERLAP> 1174.411 > <PUBCHEM_SHAPE_VOLUME> 327.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM019188: (3alpha,5beta)-Cholestan-3-ol
