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Showing structure for BMDB0006763 (20a,22b-Dihydroxycholesterol)
53477897 -OEChem-03232315113D 76 79 0 1 0 0 0 0 0999 V2000 2.7558 2.6269 0.7284 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3574 2.0752 -0.0808 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2537 -2.3211 -1.1215 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4607 0.9381 0.1400 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2182 -0.2438 0.8604 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7313 -0.0667 1.0216 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3849 0.1188 -0.3787 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9315 0.4597 0.2112 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1237 1.0111 -1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6356 -0.4466 2.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9463 0.3446 -0.2635 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6529 1.1784 -1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0639 -0.1045 1.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3477 -1.2788 1.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9999 1.4914 -0.1207 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2810 2.2999 0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5685 -0.6386 0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5761 0.1083 -1.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8349 -1.3578 1.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2727 1.7810 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4445 1.0020 0.1718 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0766 -0.7893 0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1055 0.0343 -1.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8393 1.9776 -1.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6232 -1.0132 -0.6880 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8930 -0.2098 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1307 -0.8939 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5796 -2.1429 -0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8488 -2.7214 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4945 -3.2192 -0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0743 -1.1484 0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9317 0.8148 1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2391 -0.8384 -0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 -0.3898 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1196 0.0990 -1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2713 1.8473 -1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3259 0.2233 2.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5742 -1.4727 2.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0187 1.1258 -2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8799 2.1883 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6961 -0.9996 1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5040 0.6100 2.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9260 -2.2134 1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0899 -1.2362 2.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6154 3.1416 0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7773 2.5123 1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7455 2.3393 1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1888 -0.8279 -2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2748 0.9045 -2.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3300 -2.0548 2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9907 2.5284 -0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7561 2.0280 1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3424 1.9262 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 0.7833 1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5252 0.1167 1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3864 -1.6222 1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4373 -0.2174 -2.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5281 1.0154 -1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0643 2.7417 -1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 1.1540 -2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7482 2.4839 -1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7183 -0.9781 -0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4311 3.2970 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0834 -0.9401 -0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1224 0.0996 -1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2230 1.8243 0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9627 -0.1802 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9181 -1.1735 0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6341 -2.9582 -0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8199 -1.8450 -1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6680 -3.0484 0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2095 -3.5835 -0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6502 -1.9751 -0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8812 -4.1362 -1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1318 -3.4709 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6411 -2.8987 -1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 63 1 0 0 0 0 2 21 1 0 0 0 0 2 66 1 0 0 0 0 3 25 1 0 0 0 0 3 69 1 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 16 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 7 1 0 0 0 0 6 14 1 0 0 0 0 6 32 1 0 0 0 0 7 11 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 15 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 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 19 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 21 1 0 0 0 0 15 24 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 26 1 0 0 0 0 21 54 1 0 0 0 0 22 25 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 25 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 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 67 1 0 0 0 0 27 68 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53477897 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 4 18 14 17 10 16 19 9 8 12 15 13 5 11 6 3 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.68 11 0.14 14 0.14 15 0.28 17 -0.28 19 -0.29 2 -0.68 21 0.28 22 0.14 25 0.28 3 -0.68 50 0.15 63 0.4 66 0.4 69 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 3 28 29 30 hydrophobe 5 4 5 8 10 13 rings 6 11 17 18 22 23 25 rings 6 4 5 6 7 9 12 rings 6 6 7 11 14 17 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0330020900000001 > <PUBCHEM_MMFF94_ENERGY> 102.2945 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.924 > <PUBCHEM_SHAPE_FINGERPRINT> 10670039 82 16515684399207299286 10693767 8 18408598137620361906 10906281 52 13984659205576031869 12011746 2 17749101227867758985 12166972 35 17846778528979903592 12202916 173 18261394409119881778 12236239 1 16916794015058638265 12760667 363 18341618070919532650 12954195 1 18041561321613576164 13533116 47 18273498983704502888 13782708 43 18412265055620882327 13811026 1 18187082858835092970 14251764 30 18343300361932212390 14294032 229 15864902110974125596 14347332 77 18272091548116667136 14856354 85 14201408204913188003 14931854 50 17894898643185757293 15052358 14 17530967973202874946 15082195 135 17822870787486154356 15183329 4 17603868862884641018 15475509 35 17489581247827911162 15510800 12 18340499859426987790 15629462 23 18340489950357024817 15788980 27 17917433146207214561 16994733 274 12468635036456851319 17349148 13 16199877271025526577 1813 80 17060069163366419856 19958102 18 18114185215805880274 20105231 36 17240776086062269363 2026 5 18340487755739986870 20567600 247 18201435865911871030 21033650 10 16588591898448399749 21267235 1 17531254984814196305 21279426 13 17967533475953175016 21307412 95 17968389970005841578 21344244 181 18334296482782877658 21521239 73 18408318904178346474 21637258 2 17917990572732070122 21641784 216 15936403403752213860 21682296 61 18411987927277630350 21781051 124 16371020610848335736 22061861 79 18407762538588956110 2215653 11 18186804677723758302 22393880 68 17749105633950427699 23522609 53 17985579785886063712 23559900 14 18113904887880862648 23569914 152 17615941345717513471 23569943 247 18338516313847252402 23576562 1 15647634374198524127 3004659 81 18040437677328980706 3383291 50 18410571777887408546 34797466 226 17894916281767564236 3545911 37 17530678849348255297 4058900 60 14851598839430922049 4340502 62 12391516382238702668 437815 12 18409169883528992532 4403749 210 17620191375588729816 46194498 28 18040718074295540852 5104073 3 14189000276313059111 531348 171 18272651212910412309 59755656 215 17603581920056002882 > <PUBCHEM_SHAPE_MULTIPOLES> 599.78 18.5 2.67 1.69 9.47 0.46 -0.16 13.81 6.88 4.2 0.41 -1.25 0.24 1.21 > <PUBCHEM_SHAPE_SELFOVERLAP> 1251.584 > <PUBCHEM_SHAPE_VOLUME> 339.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0006763 (20a,22b-Dihydroxycholesterol)
