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Showing structure for BMDB0006281 (7-a,27-dihydroxycholesterol)
440985 -OEChem-03232314213D 76 79 0 1 0 0 0 0 0999 V2000 -1.5656 2.4884 -0.9476 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7204 1.1168 1.1427 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1806 2.9340 0.1092 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5584 -1.2219 -0.4148 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0658 0.0843 -0.9446 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5984 0.0437 -1.0160 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1751 -0.2652 0.3998 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0568 -0.8541 -0.5477 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0706 -1.4080 1.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7531 -0.3958 0.3635 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7159 0.3658 -2.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4644 -1.4587 1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1379 -0.1374 -1.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1914 1.3609 -1.5590 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0527 -1.9976 -0.4184 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2142 -2.4748 -1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3808 0.7084 -0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2859 -0.2664 1.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6661 1.4814 -1.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1919 -1.7606 -0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8717 0.9212 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8028 -0.1129 1.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4901 -1.4741 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2984 1.0622 1.0901 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8759 -2.6961 0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9306 -0.4533 0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3887 -0.0310 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9116 0.9384 1.2999 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0593 2.2162 1.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3884 1.2861 1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2019 0.8874 -0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9050 -0.7529 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9390 0.6146 1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2657 -0.1043 0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4247 -0.5843 1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4303 -2.3305 1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2960 -0.1803 -3.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7239 1.4277 -2.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7541 -1.4900 2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7914 -2.4081 0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8428 0.7004 -1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4682 -0.8067 -2.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0038 1.4221 -2.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8855 -2.7422 -1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8633 -2.6289 -1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6111 -3.3874 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6184 -2.4174 -2.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8258 0.6069 2.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9885 -1.1388 2.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1686 2.2619 -1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7378 -1.9478 -1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9222 -2.5905 0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2762 -1.8271 -0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2035 1.8107 -0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4070 0.0858 -0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0869 0.0372 2.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3080 -1.0367 1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6085 -1.0450 -1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1740 -2.3326 -0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9125 2.0039 1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7711 -3.2837 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7284 -1.9913 1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0588 -3.4199 0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7335 2.6617 -1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8235 -0.8683 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2906 0.4280 0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9756 1.2106 2.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0221 -0.9275 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4955 0.4210 -0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8183 0.4483 2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4156 2.8709 2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0034 2.0176 1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7413 1.9771 1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5586 1.7495 0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0046 0.3824 1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6391 3.7370 0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 64 1 0 0 0 0 2 24 1 0 0 0 0 2 67 1 0 0 0 0 3 29 1 0 0 0 0 3 76 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 11 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 10 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 17 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 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 15 23 1 0 0 0 0 15 25 1 0 0 0 0 15 44 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 21 1 0 0 0 0 18 22 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 24 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 24 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 26 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 28 1 0 0 0 0 27 68 1 0 0 0 0 27 69 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 30 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 440985 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 8 2 7 4 6 1 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.68 10 0.14 14 0.42 17 -0.28 19 -0.29 2 -0.68 21 0.14 24 0.28 29 0.28 3 -0.68 50 0.15 64 0.4 67 0.4 76 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 25 hydrophobe 1 3 acceptor 1 3 donor 1 30 hydrophobe 5 15 23 26 27 28 hydrophobe 5 4 5 8 11 13 rings 6 10 17 18 21 22 24 rings 6 4 5 6 7 9 12 rings 6 6 7 10 14 17 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <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> 0006BA9900000003 > <PUBCHEM_MMFF94_ENERGY> 91.2315 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.066 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18040154028930097504 10554248 39 15840425861148397429 10693767 8 9223237317233501892 11578080 2 18271246126632894626 12035758 1 18040439888350908185 12166972 35 14707509000542353439 12236239 1 16415194529797414487 12838862 33 17603862279264057709 13140716 1 17532674505417454235 13383668 362 17898021359066628561 13540713 4 17388242447877109254 13782708 43 11314314953017066832 14347332 77 10665212762191845030 14840074 17 17203605982345031208 14856354 85 15984813878779606061 15052358 14 11743839166460712974 15131766 46 17632283619069712232 15183329 4 11743845763810035206 15475509 35 14056715777733736924 15510800 12 11747215698341150976 15575132 122 16558753377726909320 15840311 113 18343589507699395366 16994733 274 17346598547494587209 17980427 23 18336263547654700766 1813 80 14273746096970293302 18393751 57 18410856568277697139 2026 5 11170181052291663344 20771845 171 16271935856826172390 21033648 29 18187927244234734907 21130935 74 18262806147199363515 21267235 1 17459489766332912511 21307412 95 10231754530820304492 21637258 2 12829206680936301566 21792934 111 17967818219938548965 22122407 14 17918000516056270920 22224240 67 18410856547230148055 23559900 14 17749122075085262839 23576562 1 14691987220240603521 24771293 8 18261955249705342076 25269216 80 14763768862941252996 2838139 119 17489584585075165536 3004659 81 16226347935891384182 3383291 50 16370731438942110235 3418910 222 16917077668274937009 34797466 226 18131352964565836494 350125 39 17458924655794319703 3882209 13 17322115975504225147 392239 28 18408882953891159336 397830 11 18339087085093998338 4058900 60 15769785632093059295 4093350 32 17561370552316947036 4340502 62 18186520986633886234 474113 269 14923934665850662723 5104073 3 17823694162169131786 5364581 5 18187929555001610372 59682541 35 18187369843616502323 6608658 132 15482684454609868722 > <PUBCHEM_SHAPE_MULTIPOLES> 599.78 19.26 2.49 1.84 15.77 0.06 -0.15 12.53 11.25 2.74 0.03 -0.8 0.25 1.61 > <PUBCHEM_SHAPE_SELFOVERLAP> 1244.839 > <PUBCHEM_SHAPE_VOLUME> 340.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0006281 (7-a,27-dihydroxycholesterol)
