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Showing structure for BMDB0000513 (5b-Cholestane-3a,7a,12a,23R,25-pentol)
21252249 -OEChem-03232312213D 80 83 0 1 0 0 0 0 0999 V2000 0.5238 -1.8495 -1.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1551 2.0677 -1.5632 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6351 -1.3505 -2.4258 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4034 -0.0831 1.3914 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1661 0.0129 1.0325 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1036 0.0233 0.4707 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8507 1.0425 -0.1946 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2340 1.0983 0.4725 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8919 -0.3207 0.3958 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3202 -0.3379 1.0664 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3730 0.2932 -0.3794 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5075 -1.3873 0.3478 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9399 -1.4367 0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2202 0.7520 0.3943 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0218 2.3246 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1355 2.1858 -0.1438 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4178 1.8342 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5628 2.1469 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0280 -1.7192 0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3734 0.3184 1.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6748 -0.3001 0.1401 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6718 0.3639 -1.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2291 -0.0551 2.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4330 -2.0771 -0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3414 -1.0059 -1.0761 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9223 0.3879 -0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7236 -1.8027 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2615 -0.2237 -0.0257 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5010 0.4261 -0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8790 -0.1892 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9614 0.5483 -1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9409 -1.6875 -0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0107 0.7291 -1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1001 1.3714 1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0264 -0.5408 -0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2108 -0.0816 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0723 -2.1105 0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3676 -2.4146 0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8784 -1.3847 2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1433 0.8375 0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3528 2.9839 -1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0855 2.8917 0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7076 3.1708 0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0580 2.2988 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 2.1442 -1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1955 2.8463 -0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5440 2.5148 1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9414 -1.7113 1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4110 -2.5218 1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9789 -0.4744 2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5448 0.3676 2.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9008 1.2641 2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7432 -0.1721 1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8352 0.3609 -1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3701 1.1175 -1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 0.8815 2.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7055 -0.8582 3.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2304 0.0128 3.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9557 -3.0416 -0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5499 -2.2215 -1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2887 -0.9802 -0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8871 -2.7513 -1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9436 1.4420 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8588 0.3589 -1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7033 2.7911 -1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7697 -1.9884 -1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8776 -2.3526 0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5912 -2.2811 0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2907 -1.2871 -0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2153 -0.6579 -2.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3563 0.4188 -1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5211 1.4789 -0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7828 -0.7002 1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8108 0.4396 -2.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9597 0.1702 -0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9669 1.6165 -0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9561 -2.0728 -0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6435 -1.9034 -1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3023 -2.2592 0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0355 -0.3799 1.2211 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 70 1 0 0 0 0 4 28 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 29 30 1 0 0 0 0 29 71 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> 21252249 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 14 7 12 6 4 9 11 10 15 13 5 2 8 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.68 12 0.28 16 0.28 2 -0.68 25 0.28 28 0.28 3 -0.68 30 0.28 4 -0.68 5 -0.68 62 0.4 65 0.4 70 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> 12 > <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> 0144489900000001 > <PUBCHEM_MMFF94_ENERGY> 120.7058 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.328 > <PUBCHEM_SHAPE_FINGERPRINT> 10299344 5 18272369781025851107 11181472 205 16516800356871499957 11578080 2 13191208845424825532 11719270 70 18272083899165242943 12166972 35 18202003226538242864 12236239 1 18131068247352677033 13533116 47 17346598569723673602 13617811 41 16805324392447815844 13692114 37 14692563334263759749 13782708 43 17275100635087713055 14170010 4 18260545636563786269 14251757 52 14418137317903059247 14251764 18 18131349722466492169 15183329 4 18408884036544534977 15301273 46 18131067126218506519 15840311 113 18334575784838062757 15849732 13 18341890805991263111 16728433 281 16734934650882268653 18335252 114 18411974776473099949 20105231 36 18261402139438294779 20771845 171 17604436198047878170 21267235 1 18409168788185660001 21781051 124 18338525230621124103 21792934 111 18262501637611132048 221357 26 18409168788534008076 22149856 69 18272094885970810577 23559900 14 18340768234721095168 23569917 315 18059862779190965135 23569943 247 17914625946850956174 23576562 1 17896322592406375519 249057 3 18410293626940460918 255183 451 18122624955751001722 3004659 81 18260828206693762909 335352 9 18409166627548111110 34797466 226 18343862238719082364 4073 2 17459190840698051635 4340502 62 10735876166737458864 59755656 215 18334014969240579526 6086070 43 17774159149414990179 > <PUBCHEM_SHAPE_MULTIPOLES> 629.2 22.08 2.16 1.54 45.2 0.35 -0.25 -5.01 5.62 -2.29 0.45 -1.98 -0.24 0.46 > <PUBCHEM_SHAPE_SELFOVERLAP> 1305.802 > <PUBCHEM_SHAPE_VOLUME> 356.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000513 (5b-Cholestane-3a,7a,12a,23R,25-pentol)
