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Showing structure for BMDB0001420 (25,26-dihydroxyvitamin D)
53477727 -OEChem-09032120023D 74 76 0 1 0 0 0 0 0999 V2000 -9.1670 0.0609 -1.4786 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1486 2.1613 0.1764 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9254 1.6072 1.0304 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5697 -0.1456 0.6639 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8125 0.0886 -0.2277 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3917 0.8748 0.0123 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8648 1.6282 -0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4423 2.1440 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0741 -1.5393 0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1254 -0.5015 0.2663 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7404 0.9588 0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8840 0.1475 2.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4825 -1.5733 1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -0.4247 0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3047 -0.2210 -0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9792 -2.0154 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6770 -0.3870 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6164 -0.6289 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8099 -0.1271 -1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4820 0.4350 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2305 -0.1934 -0.4268 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7378 0.2313 -0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4387 0.8583 0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4951 -1.6122 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6342 1.3764 -1.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3490 -1.0926 -0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0222 1.3050 -0.3600 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7228 -1.1915 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6523 -0.0790 -0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7571 -2.1448 -1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6079 -0.3293 -1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5952 0.5530 -1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5741 2.0944 0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1694 1.9002 -1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0821 2.8023 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4270 2.7168 0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1535 -1.8212 -0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5032 -2.3227 1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3846 -0.0566 1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6320 1.3004 1.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3059 1.7375 0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0181 0.2008 2.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5089 -0.6343 2.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4113 1.0971 2.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9431 -2.5401 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4022 -1.5351 2.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2326 -0.8749 -1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2486 0.8063 -1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4384 -2.4848 -0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9520 -2.5134 0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4922 -2.2546 1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7757 -1.3946 0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7419 0.3155 0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9826 -1.6444 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7322 -0.8493 -1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6641 0.8520 -1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1504 1.4640 -0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8142 0.6684 1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4871 0.8624 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5508 -1.7241 0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2987 -2.3623 -0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8945 -1.8519 0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7459 1.3448 -2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1693 2.3389 -0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0381 -0.6136 -2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6789 2.0587 -0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6254 -1.1325 1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1860 -2.1616 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5928 -0.1328 0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8886 -0.2451 -1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3049 2.7854 0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2493 -3.1122 -1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8003 -2.0769 -1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5381 2.4954 1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 65 1 0 0 0 0 2 23 1 0 0 0 0 2 71 1 0 0 0 0 3 27 1 0 0 0 0 3 74 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 31 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 8 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 13 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 39 1 0 0 0 0 11 14 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 18 2 0 0 0 0 15 17 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 19 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 20 1 0 0 0 0 18 54 1 0 0 0 0 19 21 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 22 2 0 0 0 0 20 57 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 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 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 27 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 28 1 0 0 0 0 26 30 2 0 0 0 0 27 29 1 0 0 0 0 27 66 1 0 0 0 0 28 29 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53477727 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 86 21 39 91 92 41 53 85 30 77 61 28 32 23 73 88 45 72 4 65 51 79 54 87 74 33 71 31 27 9 90 35 15 59 89 19 81 22 75 20 34 55 69 42 58 50 68 52 76 93 56 29 24 66 12 70 26 10 64 48 7 13 38 16 46 78 25 36 14 63 8 11 6 83 37 57 62 84 60 44 43 67 2 18 3 1 82 17 49 40 47 80 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.68 11 0.14 13 0.14 14 -0.28 18 -0.15 2 -0.68 20 -0.15 21 0.28 22 -0.14 23 0.28 25 0.14 26 -0.14 27 0.28 28 0.14 3 -0.68 30 -0.3 54 0.15 57 0.15 65 0.4 71 0.4 72 0.15 73 0.15 74 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 1 donor 1 16 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 4 10 15 17 19 hydrophobe 5 4 5 6 7 8 rings 6 22 25 26 27 28 29 rings 6 4 6 9 11 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0330015F00000005 > <PUBCHEM_MMFF94_ENERGY> 92.4366 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.895 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 9007057967533863086 10050765 1 18046624503902701143 10076449 9 18408886235430913405 10299344 5 17918275346248990983 106641 1 10519983764420629110 10674148 151 18341609317660178195 10883706 142 15068336821923605770 11135609 127 18264771133750600788 11456790 92 12540694829807977534 11638347 137 8070033276586871452 12082328 90 18341894074498357069 12838862 33 18188195581091103409 13540713 5 17753601347886071616 13617811 41 18333447656233758372 13811026 1 18408327700403308794 14123256 10 18113336409771391814 14251764 18 10447925079281516947 14251764 46 18202283606767290695 15131766 46 12253913661864972334 15247644 1 16559034883211659446 15347591 1 17606106287405694207 15439362 3 18046910665127582388 15849732 13 18413388757000173119 16087824 20 18334574591597186101 1754911 235 18114176437435864863 19841028 212 18130228147460907142 20554085 129 16950555606648853984 21150785 3 18343302573840324278 21267235 1 18411138048308497713 21403212 168 9655579608162746309 21792961 116 17821728304056063843 22224240 67 9439402424082030397 232437 2 18412546513386120823 23559900 14 18337951320174661016 23576562 1 18115868684762979103 249057 3 16950286234272531623 335352 9 18409164433410646943 3633792 109 18343867727433910616 4017518 198 17632859737609525055 4325135 7 18113617884848303436 439807 62 18413388727341518422 5219985 9 16845291644148560113 5283156 175 18407759227580387054 5937810 71 18114175273758892381 6081469 158 17458060444240122190 6691757 9 15697724800678743551 67123 10 18412545422938947455 > <PUBCHEM_SHAPE_MULTIPOLES> 599.78 30.82 1.93 1.17 18.03 0.05 -0.21 2.35 8.69 -0.5 0.01 0.14 -0.08 0.37 > <PUBCHEM_SHAPE_SELFOVERLAP> 1231.291 > <PUBCHEM_SHAPE_VOLUME> 346.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0001420 (25,26-dihydroxyvitamin D)
