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Showing structure for BMDB0006283 (20α-Hydroxycholesterol)
440711 -OEChem-09032121153D 75 78 0 1 0 0 0 0 0999 V2000 -3.4124 -1.5884 -1.2607 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5175 1.9488 0.2651 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7493 -0.8767 -0.0682 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4456 -1.7721 0.3156 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7854 -1.2566 -0.2196 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0378 0.1841 0.3125 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8938 -1.7070 0.5623 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5212 0.4976 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0117 -3.1742 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3938 0.7773 -0.2444 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8111 1.1185 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5257 -3.1668 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9335 -2.1852 0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 -1.3363 0.1496 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9517 -0.7157 -1.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5178 -0.2656 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7818 2.0092 0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2883 -1.5729 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2506 1.2190 -1.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9344 0.2330 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6169 0.1628 0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1991 2.5281 0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2311 1.4211 0.5727 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3290 -2.2428 0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0523 0.5937 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2622 2.0784 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6894 2.6098 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7378 1.8362 0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0638 2.6425 -1.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5304 -1.7773 1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7584 -1.2439 -1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1581 0.0830 1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8255 -1.6080 1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5064 0.4021 1.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2894 1.2327 0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4983 -3.9490 0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1784 -3.3763 -1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7121 1.4155 -0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9634 2.0440 0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0570 -3.5559 -0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7575 -3.8310 1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8905 -3.1029 -0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8211 -2.4864 1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 -0.3314 -2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1641 -1.6626 -2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7316 0.0070 -1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6943 1.7484 1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0818 2.8351 0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1277 -2.2611 0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5712 2.0712 -1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2043 1.5380 -2.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 0.4088 -2.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6676 -0.5587 -0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1046 0.5132 -1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0191 0.7659 -0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3773 0.4425 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2870 2.9658 -0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4149 3.3494 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2431 1.1008 1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1090 -3.3035 0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3510 -2.0571 1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3395 -2.1088 0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3453 -1.5138 -1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2745 0.4066 -1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7527 0.0054 0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1648 1.2341 0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5579 2.6802 -0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0034 2.2480 1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7027 3.6474 0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4565 1.7733 1.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7084 2.3412 0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8764 0.8198 0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1354 1.6353 -1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0337 3.1318 -1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3209 3.2028 -1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 63 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 9 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 10 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 12 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 19 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 21 1 0 0 0 0 14 24 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 22 1 0 0 0 0 17 47 1 0 0 0 0 17 48 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 23 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 25 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 23 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 64 1 0 0 0 0 25 65 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> 440711 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.68 10 0.14 13 0.14 14 0.28 16 -0.28 18 -0.29 2 -0.68 20 0.14 23 0.28 49 0.15 63 0.4 66 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 3 27 28 29 hydrophobe 4 21 25 26 27 hydrophobe 5 3 4 7 9 12 rings 6 10 16 17 20 22 23 rings 6 3 4 5 6 8 11 rings 6 5 6 10 13 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <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> 0006B98700000001 > <PUBCHEM_MMFF94_ENERGY> 95.3587 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.9 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18186525389122830633 10050765 1 18410575055332609355 10366900 7 13326585076961233230 10411042 1 17618504724124376147 10554248 39 16988292966773758015 10675989 125 18268716004263779435 10835480 77 18412260631709686897 12107183 9 18191016820665201314 12236239 1 17632023051962143066 12293681 160 17917714591176748595 12422481 6 17531251634518348013 12788726 201 17561092384348958176 12925494 130 18410571825110254633 13073987 5 18334858350404358347 13540713 4 18267042608498505091 13690498 29 17416390177777063735 13944108 23 17911238313382327577 14394314 77 18341054030483320601 14790565 3 18411703162202775827 15183329 4 17774999056171706765 15196674 1 18411139155751151386 15238133 3 18262245507753263316 15510800 12 11383820606780122013 15840311 113 18337958874958564941 18608769 82 18411704322978212619 20511986 3 18130498708703210810 20715895 44 18411419488413819120 21033648 144 18261101955773277959 21033648 29 18186807988668952378 21279426 13 18342747294851617406 21298829 104 18410292518786229012 21304253 335 18334862722875685942 21421861 104 17895180066528259682 21756936 100 18341046410904524695 23522609 53 17459202935721927516 23559900 14 18126566950197172296 23569914 152 17197437541845713212 2838139 119 18341890848175953677 335352 9 18339082571304955238 34934 24 18412260675297780202 350125 39 18408605825558326964 3633792 109 18201443519532484384 3862424 121 12469743224762831728 4073 2 18187369860738674106 5104073 3 18113897165049812235 59682541 35 18188224135263101553 6086070 43 17274813692459424633 6327066 14 18409443662262068477 6328613 192 18342175544753079121 7226269 152 18059581312122777784 > <PUBCHEM_SHAPE_MULTIPOLES> 585.07 18.2 3.62 1.05 11.38 0.8 -0.38 -19.43 1.31 2.26 0.21 0.51 -0.22 0.76 > <PUBCHEM_SHAPE_SELFOVERLAP> 1217.814 > <PUBCHEM_SHAPE_VOLUME> 332.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0006283 (20α-Hydroxycholesterol)
