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Showing structure for LMDB01017 (1alpha,25-Dihydroxy-24-oxocholecalciferol)
5283703 -OEChem-10111911303D 73 75 0 1 0 0 0 0 0999 V2000 6.7603 1.5410 -1.2000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4077 1.5952 0.8330 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5799 -0.7477 0.2323 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4812 1.2737 -1.9854 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7442 -1.0488 -0.4623 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0884 -0.2817 -0.4973 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0116 -0.1917 0.5831 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6701 1.2063 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2401 1.2416 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8494 -2.4912 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0240 -0.6053 -1.6533 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3950 -0.7278 0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0616 -1.0592 -1.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 -3.0797 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3867 -2.1696 1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3482 0.1885 -1.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3324 -2.1078 -1.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5308 -0.0334 0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1643 -0.0263 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8367 -0.5862 0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4403 0.8054 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9747 0.1089 0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 0.6663 0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3269 -0.5149 1.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0026 1.4998 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2901 -0.2723 -0.1393 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9892 1.8125 -0.7640 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3729 1.2202 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9266 -0.7345 1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5673 1.0616 2.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2462 2.4571 0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 -0.4995 0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5098 -0.2781 1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3550 1.7813 0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6789 1.6660 -1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 1.9622 0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 1.5491 -0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4609 -2.5112 0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3112 -3.1801 -0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5535 -0.3461 -2.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5491 -1.7585 -2.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9891 -1.3601 -1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0776 -0.0747 -2.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0798 -3.2799 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4039 -4.0511 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9543 -2.1852 2.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3596 -2.6494 1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9656 -0.0748 -2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1328 1.2587 -1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5394 -2.6784 -2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5301 -2.5100 -0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2269 -2.3054 -2.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4318 0.9677 0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4451 -1.0794 -0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5706 0.2568 0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9458 -1.6077 1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7538 -0.1006 1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2503 -1.5952 1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9633 -0.8437 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0973 2.8937 -0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8524 1.7593 0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0263 1.3486 -1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1612 -1.4895 1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4406 -1.0169 0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6743 -0.7747 1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0755 2.0332 2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7990 0.3274 2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2461 1.1630 3.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0347 2.4934 0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3042 3.4839 0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5891 2.2737 1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1786 -0.5851 -0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6202 1.6921 -2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 23 1 0 0 0 0 2 69 1 0 0 0 0 3 26 1 0 0 0 0 3 72 1 0 0 0 0 4 27 1 0 0 0 0 4 73 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 14 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 40 1 0 0 0 0 12 15 1 0 0 0 0 12 18 2 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 19 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 53 1 0 0 0 0 19 21 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 22 2 0 0 0 0 20 56 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 24 26 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 27 1 0 0 0 0 25 31 2 0 0 0 0 26 28 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5283703 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 24 18 15 19 11 12 9 13 23 17 3 16 14 10 21 22 20 4 5 2 8 6 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.57 12 -0.28 15 0.14 18 -0.15 19 0.06 2 -0.68 20 -0.15 21 0.45 22 -0.14 23 0.34 24 0.14 25 -0.14 26 0.28 27 0.42 3 -0.68 31 -0.3 4 -0.68 53 0.15 56 0.15 69 0.4 7 0.14 70 0.15 71 0.15 72 0.4 73 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 3 23 29 30 hydrophobe 5 5 6 7 8 9 rings 6 22 24 25 26 27 28 rings 6 5 7 10 12 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 00509F7700000001 > <PUBCHEM_MMFF94_ENERGY> 89.5914 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.966 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18412826906611120152 10533779 1 16127231482145152824 10930396 42 18338780300576730328 11136131 41 17969216733703554555 11672396 43 11531354189903702329 11719270 70 18408608050367574302 12422481 6 16950564350801484366 12838862 33 18335974316742454325 13560911 43 17822014224867952553 13673619 4 10809341152997292382 13811026 1 18410014316748567210 14040221 8 13542475224826467451 14251764 18 17458063776469903770 14675019 173 9439398030082976131 14767858 380 14405186162187017882 14955137 171 9439393610561628411 15131766 46 16663763520576469732 15183329 4 17240494588761031679 15289351 153 18341327783065595746 15301273 46 10953457435909630111 16994733 274 17060067994950205899 18365409 1 16343413028999784036 18608769 82 18335430114590643475 20105231 36 8935000386365707840 20554085 129 18413384346005807546 21150785 3 16056879130443496092 21403212 168 17603581928566835810 21521721 280 16989128651329482159 21796203 349 11239145844842799399 21859007 373 17822286830409396572 23522609 53 13685760345009112018 24180151 214 14979965769939586150 24771293 8 18272377459937428912 34797466 226 16200440156438296564 3552219 110 12391519710543510507 4258327 124 16343138160326501112 5028188 123 7853563617521913120 5381727 24 14345798263076335865 54039377 194 12535344623902908029 5470011 282 13614525160441846336 6004065 56 18130790087431680169 6371009 1 18261401048200038525 6394761 36 13479133492908748161 > <PUBCHEM_SHAPE_MULTIPOLES> 614.49 24.36 2.37 1.66 5.68 0.84 0.26 -12.02 -4.01 -0.35 -0.17 1.51 0.04 1.74 > <PUBCHEM_SHAPE_SELFOVERLAP> 1272.67 > <PUBCHEM_SHAPE_VOLUME> 350.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for LMDB01017 (1alpha,25-Dihydroxy-24-oxocholecalciferol)
