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Showing structure for BMDB0000556 (5b-Cholestane-3a,7a,12a,24,25-pentol)
21252253 -OEChem-09232116193D 80 83 0 1 0 0 0 0 0999 V2000 0.5001 -1.5453 -1.7069 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9950 2.3729 -1.3411 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3032 -0.3946 -1.5659 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7607 0.5034 -1.6927 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6635 -0.1201 1.8004 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1887 -0.2275 0.2533 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6914 0.9763 -0.1625 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1104 0.9206 0.4246 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8014 -0.4021 -0.0538 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2740 -0.5277 0.4996 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5162 0.2051 -0.4255 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4656 -1.5194 -0.2804 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9189 -1.6545 0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0544 0.7512 0.0587 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1782 2.1901 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9516 2.1653 0.0705 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6159 1.7151 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3939 2.0414 0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9933 -1.7554 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3786 -0.3589 1.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7637 -0.5691 -0.0256 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5470 0.7030 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2705 -0.7017 2.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4907 -1.8251 0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2325 -0.5358 -0.1470 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0263 0.2684 -0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7919 -1.9247 -0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3405 -0.4674 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5693 0.4183 -0.2767 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8812 -0.0777 0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2652 -1.4994 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0543 0.8753 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7993 0.9670 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0306 0.9068 1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8865 -0.3336 -1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4016 0.1301 -1.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0708 -2.4081 0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3707 -2.5210 -0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9046 -1.8788 1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0174 0.7929 -1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 3.0531 -0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0671 2.4933 1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4947 3.0570 0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2025 1.9289 0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0578 2.2677 -0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9741 2.9017 0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4162 2.0792 1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5315 -2.6893 0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8730 -1.7302 -1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9183 -1.2792 2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5702 -0.4106 2.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9383 0.4768 2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7791 -0.7624 1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0383 1.6002 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6749 0.7289 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7118 0.0841 2.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8269 -1.6596 2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2784 -0.6911 2.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6265 -2.0513 1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9247 -2.6639 -0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2625 -0.5872 0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8781 -2.3991 -1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0396 1.1828 0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0168 0.5709 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 3.1954 -1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8188 -1.8010 -1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6683 -2.5111 -0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9455 -2.5569 -0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3188 -0.7916 1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4207 -1.3571 -0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7673 -1.1742 -1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3663 1.4303 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0172 1.0065 -2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4166 -1.5749 -1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1900 -1.8175 0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5006 -2.2248 0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9472 0.5544 0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3088 0.9384 -0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8166 1.8826 0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4841 -0.4240 2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 62 1 0 0 0 0 2 16 1 0 0 0 0 2 65 1 0 0 0 0 3 25 1 0 0 0 0 3 71 1 0 0 0 0 4 29 1 0 0 0 0 4 73 1 0 0 0 0 5 30 1 0 0 0 0 5 80 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 23 1 0 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 24 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 21 53 1 0 0 0 0 22 25 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 26 28 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 66 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 69 1 0 0 0 0 28 70 1 0 0 0 0 29 30 1 0 0 0 0 29 72 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 21252253 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 23 26 7 24 22 20 10 17 19 25 28 15 16 8 11 2 13 9 3 27 5 6 12 4 14 18 21 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.68 12 0.28 16 0.28 2 -0.68 25 0.28 29 0.28 3 -0.68 30 0.28 4 -0.68 5 -0.68 62 0.4 65 0.4 71 0.4 73 0.4 80 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 27 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 3 30 31 32 hydrophobe 5 6 7 11 15 17 rings 6 10 14 19 22 24 25 rings 6 6 7 8 9 12 13 rings 6 8 9 10 14 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 10 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 0144489D00000001 > <PUBCHEM_MMFF94_ENERGY> 119.3689 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.286 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18124874822775746847 10299344 5 18202001032305312987 11135926 11 18130780149710879231 11578080 2 14636018827297099828 11719270 70 18131632279432661487 12236239 1 17846213384097369607 12592606 108 18412824711909439503 13782708 43 17313095346613800627 13811026 1 18336259059651083616 14117953 113 18201722838177098087 14170010 4 18408321094954363784 14251764 18 18273494589905414591 14251764 46 17632576050671089642 14294032 229 16915681193453956713 15183329 4 18412818093406696669 15301273 46 18131914853656937283 15419008 47 17530676607228212693 15840311 113 18409729603261189589 15849732 13 18186238433641262607 16090146 7 17631747035498858803 20105231 36 18261117361415429699 20771845 171 17895485735314743806 21150785 3 14273458076304349017 21267235 1 18411139117022248276 21521721 280 18131066073545337545 21781051 124 17896054263596758563 21792934 111 18343010082257071904 21792961 116 18114174190424222031 221357 26 18411416190417259264 23559900 14 18261950847268930816 23569917 315 18130795572548822031 249057 3 18412544331542682542 255183 451 17843410575036666382 3004659 81 18334289881396453128 3178227 256 18409168805028081739 335352 9 18412262856502473702 350125 39 18411980243744830356 4073 2 17968660552618078387 4093350 32 16056607512538348807 4325135 7 18343582932442003549 4340502 62 17240478117962501779 59755656 215 18412262809774850014 6081469 158 17531242821319387070 6086070 43 17202763842627527891 > <PUBCHEM_SHAPE_MULTIPOLES> 629.2 23.8 2.1 1.23 38.34 0.46 -0.19 -3.04 -0.56 -1.82 0.28 -0.08 -0.14 -0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 1306.958 > <PUBCHEM_SHAPE_VOLUME> 356.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000556 (5b-Cholestane-3a,7a,12a,24,25-pentol)
