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Showing structure for BMDB0000969 (1,25-Dihydroxyvitamin D3-26,23-lactone)
6438368 -OEChem-09232116163D 72 75 0 1 0 0 0 0 0999 V2000 -6.4228 0.6678 -1.2969 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1916 2.1039 1.7835 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1513 2.1265 -0.9107 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8164 -0.7337 -0.8259 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4653 3.3279 -0.7615 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5621 -1.3817 -0.0198 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7325 -0.7380 -0.8066 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6322 -0.7450 -0.7732 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2882 0.7253 -1.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2443 0.7326 -0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4981 -2.9227 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1158 -0.8551 -0.1828 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9546 -1.1548 -0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6106 -0.9925 1.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9232 -3.4636 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0401 -2.6120 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1585 -0.1416 -1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4663 -2.3293 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5616 -0.1497 -0.4883 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9991 -0.3295 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6396 0.4621 0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0661 0.9759 0.9457 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2591 -0.7495 0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3063 1.3468 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3052 0.0764 0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0746 -0.0761 1.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6268 -0.4062 1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2668 1.4889 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8166 0.0134 0.3891 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4266 1.9180 -0.5536 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7719 1.5053 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2976 2.3101 0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 -1.2019 -1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6377 -1.1346 -1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7177 1.3993 -0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5944 1.0902 -1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 1.2086 -1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5419 1.3033 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1245 -3.2877 -0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -3.4000 0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1109 -0.3569 0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4566 -1.4564 1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2870 -1.3141 2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6985 0.0885 1.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0874 -3.5232 -1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9919 -4.4931 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9850 -3.0595 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9894 -2.6957 1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1843 -0.6005 -2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8699 0.9020 -1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3722 -2.9151 -0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4988 -2.4420 0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8723 -2.7854 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9843 -1.1599 -0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8822 0.6760 -0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4082 -0.2520 1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9423 1.3038 1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 -1.7791 0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0943 0.3261 1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0569 -0.9667 0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8830 -0.3837 2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1164 2.4034 1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7511 0.0113 2.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6245 -1.4987 1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7490 -0.2235 0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3191 1.4500 -1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5741 1.7657 -0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9593 2.0931 0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2743 3.3595 0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5162 1.9821 1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5954 -0.4597 -1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7145 3.5609 -1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 24 1 0 0 0 0 2 22 1 0 0 0 0 2 62 1 0 0 0 0 3 24 2 0 0 0 0 4 29 1 0 0 0 0 4 71 1 0 0 0 0 5 30 1 0 0 0 0 5 72 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 14 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 10 1 0 0 0 0 8 13 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 41 1 0 0 0 0 13 16 1 0 0 0 0 13 20 2 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 19 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 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 20 23 1 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 23 25 2 0 0 0 0 23 58 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 29 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 30 1 0 0 0 0 28 32 2 0 0 0 0 29 31 1 0 0 0 0 29 65 1 0 0 0 0 30 31 1 0 0 0 0 30 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6438368 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 6 4 3 5 8 9 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.43 13 -0.28 16 0.14 19 0.28 2 -0.68 20 -0.15 22 0.34 23 -0.15 24 0.66 25 -0.14 27 0.14 28 -0.14 29 0.28 3 -0.57 30 0.42 32 -0.3 4 -0.68 5 -0.68 55 0.15 58 0.15 62 0.4 69 0.15 70 0.15 71 0.4 72 0.4 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 18 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 5 1 19 21 22 24 rings 5 6 7 8 9 10 rings 6 25 27 28 29 30 31 rings 6 6 8 11 13 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00623DE000000001 > <PUBCHEM_MMFF94_ENERGY> 97.1937 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.967 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18040434387030616931 10670039 82 14476964459166212491 10693767 8 9367348106740509773 10906281 52 18336553793023298510 11297750 10 9007059028734897950 11386260 185 14404894830561077026 11410812 94 14692585282036998914 11456790 92 18409724046195734904 12522641 126 16343149008923067174 12539765 74 18131639988845989998 13248334 5 18124597479020758782 13540713 4 17534895295757153991 13685833 64 8286202760213199334 13914758 101 16845577512992832528 14020679 6 17241044430458662480 14849402 71 18338519754622341209 15064981 194 18192445284349211308 15183329 4 18131911572080539689 15357212 105 17243032408508334484 15461852 350 17917423268578759559 1577012 14 18337666516603200246 15840311 113 18341336591806045559 17980427 23 17894910792731081031 18335252 114 18060696183044162152 18603816 31 13479424911642267345 19315958 150 18338237056064754287 19841028 212 10879728567598544852 19958102 18 13182750264091893284 2026 5 9799695900599832237 20691028 202 18339639074612626736 21033648 29 18265603455261893336 21150785 3 13542460973338611273 21267235 1 9583512140654459407 21585482 111 18267305335805877001 22149856 69 12757414017851042364 22224240 67 18186801379104803907 23576562 1 15481801611751284553 23729398 52 18123759656214931638 24771293 8 18335700572100059717 2838139 119 17775280586645369465 3178227 256 18187083953555926600 3633792 109 18131637755705763654 3711267 37 18342744022097925640 4073 2 18114744935902041682 4093350 32 17489310750492093606 4112364 45 17023194876576184414 4169191 19 18411696565855884045 4340502 62 16660641830254193754 4403749 210 18260547832463400899 474113 269 15123241979904636076 504579 68 13686301266438573295 5219985 9 10809342234796392062 5385378 56 18409728422657113130 54039377 194 8430305850031229913 5470011 282 11959726088162020458 5758199 1 18342174458004949275 5911458 16 18202569466689742449 59682541 35 17603590737929517961 59682541 52 16558762191717050174 6328613 192 18273494551282325115 9689198 14 17967532380436087593 9962374 69 10881697835735764665 > <PUBCHEM_SHAPE_MULTIPOLES> 629.2 26.14 2.96 1.23 7.37 0.73 0.23 -19.99 3.95 -1.51 -0.2 1.32 -0.29 -0.64 > <PUBCHEM_SHAPE_SELFOVERLAP> 1329.214 > <PUBCHEM_SHAPE_VOLUME> 354.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000969 (1,25-Dihydroxyvitamin D3-26,23-lactone)
