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Showing structure for BMDB0002726 (Guggulsterone)
643658 -OEChem-09032120313D 55 58 0 1 0 0 0 0 0999 V2000 -3.9951 2.4741 -0.7363 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3195 -1.7885 -0.2338 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2408 0.5680 -1.1304 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5717 0.7668 0.0368 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9993 -0.6865 0.3831 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9095 0.8500 -0.3545 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8238 -0.1935 0.3287 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5615 -0.8344 0.2809 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1577 -1.7134 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3565 -1.6109 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0549 1.7191 1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6314 2.1962 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2170 0.4756 0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4179 1.2999 1.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1664 0.2664 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0190 -1.1424 -1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9057 -0.0749 1.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0594 1.7426 -0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0137 -1.9748 1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5346 -1.0982 -1.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3813 0.9313 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2719 -0.4289 -0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1320 0.1719 -0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5124 0.1764 -1.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3498 -2.0919 0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1139 1.0718 -0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7565 -0.8586 1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9187 0.6002 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4905 -2.7346 -0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2994 -1.5626 -1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8826 -1.9545 -0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6072 -2.3325 0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3306 1.7746 1.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1328 2.7329 0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 2.8682 -1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5322 2.6848 0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2604 0.7041 2.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9621 2.1959 2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5754 -0.4156 -1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6643 -2.1305 -1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6632 -0.7611 2.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9687 -0.3209 2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1868 0.9325 2.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6264 -2.9428 0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1046 -2.0570 1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6591 -1.8138 2.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7751 -1.1504 -2.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0132 -1.9495 -0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8096 1.8726 0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2925 0.8513 -1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1614 -0.5940 -1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0847 0.7079 -0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3360 -2.0619 0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3272 -1.4322 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1913 -3.1151 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 22 1 0 0 0 0 2 25 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 26 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 18 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 21 2 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 22 2 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 643658 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.57 12 0.06 13 -0.28 14 0.14 15 -0.12 18 0.49 2 -0.36 20 0.06 21 -0.14 22 -0.06 23 0.49 24 0.14 25 0.28 3 -0.57 49 0.15 7 0.14 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 5 6 7 12 15 18 rings 6 4 5 6 7 9 10 rings 6 4 5 8 11 13 14 rings 6 8 13 16 20 21 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 25 > <PUBCHEM_CONFORMER_ID> 0009D24A00000001 > <PUBCHEM_MMFF94_ENERGY> 91.1741 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.651 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18260548960778575802 10498660 4 18335135345809131516 10759866 29 18188207594526230082 10906281 52 18268712711089447837 11089746 13 15140959586444858182 11488393 25 17416419666136671582 11552529 35 16055178306715863991 11961588 58 18114181956189206444 12011746 2 18413387648334056052 12236239 1 16877938352016675842 12403259 226 18342449348780938625 12403259 415 18273209815808622249 13140716 1 17691391332411232889 13224815 77 18408039585100774697 13402501 40 18272373100302582022 13782708 43 18342181059559951238 15142383 8 14692302707000020674 15196674 1 18338230475145909736 17138139 8 16300351833267311075 17349148 13 17530963600926024635 18186145 218 18060132115940152385 18222031 100 17560791130657406415 18608769 82 18266180706644526987 200 152 16845569807684314369 20645477 70 17203613696765378940 20871999 31 18409732845998070100 21033648 29 18201427091082416233 21033650 10 17898027749640270532 21267235 1 18338239379494420199 21792961 116 18271260374141728086 221357 26 18131628971817011933 22182313 1 18199730548877793537 22393880 68 18339078190237430886 23557571 272 18411142449842893532 23559900 14 18410568526575539805 23569914 152 17194025706078395405 296302 2 17022903436679065064 3004659 81 18336828573021798254 34934 24 7853585586437932753 350125 39 18341618131054485921 4340502 62 15574437608804276024 46194498 28 18342745160733166460 474 4 16660938763514281652 5104073 3 18340760455896896105 59755656 215 18411131412499636133 7495541 125 18131632300959731966 9709674 26 18341607178624084979 > <PUBCHEM_SHAPE_MULTIPOLES> 496.88 11.83 2.25 1.34 0.2 0.15 0.32 -1.61 -3.75 -1.47 0.11 0.67 0.02 1.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 1068.627 > <PUBCHEM_SHAPE_VOLUME> 273.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0002726 (Guggulsterone)
