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Showing structure for LMDB00632 (4b-Hydroxycholesterol)
3247060 -OEChem-03252319313D 75 78 0 1 0 0 0 0 0999 V2000 6.2085 0.5621 -0.6603 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1908 -1.8753 0.3421 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0328 1.0962 0.2623 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3249 0.4740 -0.9573 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2012 0.5984 -0.9022 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7343 -0.0739 0.3962 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5040 0.8509 -0.1527 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5773 0.3181 1.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3076 0.0706 0.5169 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0673 1.0688 -2.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9520 0.3626 1.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5217 1.1967 -1.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8418 -0.0524 -2.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5682 1.5976 0.6387 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7505 2.6072 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9798 -0.2941 -0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7986 -0.8943 1.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2980 -0.3516 -1.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7039 1.5199 0.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4559 -0.6394 -0.8165 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3082 -1.1307 1.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 1.2732 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7885 -1.6318 0.2999 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4413 1.2674 2.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4027 -0.2074 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8078 -0.4734 -0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2373 -1.9500 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1898 -2.4763 1.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3422 -2.8130 -1.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 -0.6063 -0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4773 1.6587 -0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5223 -1.1503 0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6828 -0.2292 -0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8929 -0.7308 1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9946 0.7098 2.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0006 0.4282 -3.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6679 2.0523 -2.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2333 1.3764 1.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2214 -0.2884 2.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8836 2.2138 -1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1776 0.5086 -2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7089 0.6101 -3.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3346 -0.9942 -2.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4426 2.6812 0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1379 3.2102 -0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2040 2.9911 1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3179 2.8284 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3094 -1.8709 1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4985 -0.5176 2.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8166 -0.6404 -2.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3629 2.2424 0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2918 1.8189 1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7861 1.6467 0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7767 -1.0755 -1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8440 -0.2187 1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5567 -1.8696 2.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7150 1.8469 0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1273 1.6418 -0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3074 -2.5938 0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2717 0.2014 2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3624 1.5380 2.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6592 1.8579 2.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6884 -0.7886 -0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3335 -0.5544 1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9846 1.1505 -1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6332 -1.0243 0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8608 -0.1467 -1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5285 0.1405 0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2690 -2.0250 -0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1668 -2.5779 1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6525 -3.4682 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7430 -1.8161 1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3174 -2.8840 -0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7375 -3.8336 -1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3081 -2.4194 -2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 65 1 0 0 0 0 2 23 1 0 0 0 0 2 66 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 21 23 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 25 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 26 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 27 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 69 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> 3247060 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.68 13 0.14 16 -0.28 18 -0.29 2 -0.68 20 0.42 23 0.28 50 0.15 65 0.4 66 0.4 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <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 14 22 25 26 27 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> 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> 00318BD400000001 > <PUBCHEM_MMFF94_ENERGY> 88.3977 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.926 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 16845564322952957986 10554248 39 10954000625119670897 10693767 8 16805592638767155370 11135926 11 15864354610635265353 11456790 92 12679459764471042590 11646440 116 15410894054803347594 12011746 2 14779556655914804620 12035758 1 16558745719768344143 12166972 35 18113901567475731693 12236239 1 18040720229519855164 12596602 18 18341892982833066801 12838862 33 15647055993566434598 13782708 43 18411980239186060491 14068700 675 18113898243055006501 14251764 18 12823284711504376337 14251764 30 18342735217656613147 14849402 71 13470106545553201755 14931854 50 14201683009821316882 15183329 4 14562522977950825277 15188451 53 18413386549550422007 15196674 1 15482371098591929260 15238133 3 10519982660260638543 17349148 13 17604439491891551216 18222031 100 16877940533802312740 18608769 82 17275384339184124934 19958102 18 14779543452821301147 20028762 73 18113897143575293810 20105231 36 15913057521068691780 2026 5 17679298573471443314 20775438 99 17028812440639224995 21267235 1 16056606426423110812 21521239 73 16805603685406890707 21623969 137 16774081769433608623 21637258 2 18408882945411773853 21756936 100 11312052150399203709 21781051 124 17489597766387858542 2215653 11 15719114647337775176 22393880 68 14562820992625391345 23522609 53 18044403580641536740 23569914 152 14421742505194125555 23576562 1 14057585516689752939 2838139 119 12180112212483403079 3004659 81 14923953344447232604 3009799 131 14779264220054993141 3178227 256 16200432485473764258 3633792 109 16732984206372466725 3680242 22 15625933185121989350 392239 28 15554440812942917059 397830 11 17917136303947938329 4015057 19 16443358602201268029 4073 2 17488756575356836753 4340502 62 16272209686608147462 465052 167 18130786767680215208 5104073 3 15051148161036808534 5385378 56 13829860092608479885 59755656 215 14345791638981036103 6009941 240 17631735950894598081 6086070 43 18114171995870786981 999808 66 17632579340457906375 > <PUBCHEM_SHAPE_MULTIPOLES> 585.07 18.73 2.24 1.99 11.66 0.72 -0.26 15.77 2.19 3.3 0.3 -0.63 -0.09 -0.64 > <PUBCHEM_SHAPE_SELFOVERLAP> 1214.17 > <PUBCHEM_SHAPE_VOLUME> 333.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for LMDB00632 (4b-Hydroxycholesterol)
