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Showing structure for CHEM024597: Dihydro-O-methylsterigmatocystin
119251 -OEChem-03252306513D 41 45 0 1 0 0 0 0 0999 V2000 -4.8384 -0.8964 -0.6834 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9567 0.8628 0.6668 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0568 -1.4921 0.2870 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0665 3.3704 0.0204 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2337 1.9390 -0.1907 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4254 0.5295 -0.3942 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9000 -1.3376 0.6679 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2172 -0.5557 0.5707 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0212 -2.3674 -0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9321 -0.2313 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9219 -1.6917 -1.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6047 0.9819 0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5561 -0.2676 0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1221 0.9450 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9494 2.1916 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5662 2.1709 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5822 0.9144 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2189 -0.4117 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4175 -1.5401 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5998 -0.5410 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0007 -2.8088 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1768 -1.8111 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 -2.9431 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2046 3.8790 -1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9799 1.1113 0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7431 -1.7732 1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9137 -0.8351 1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5351 -3.2512 -0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0743 -2.6948 -0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3570 -1.0272 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4761 -2.4072 -2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 3.1276 0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3883 -3.6969 0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2493 -1.9286 -0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8318 -3.9304 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9129 4.7116 -1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7605 4.2513 -1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5835 3.1156 -1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4293 2.0707 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7617 0.4603 1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2136 1.2848 1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 19 1 0 0 0 0 4 16 1 0 0 0 0 4 24 1 0 0 0 0 5 17 2 0 0 0 0 6 20 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 33 1 0 0 0 0 22 23 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 119251 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 1 4 2 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.56 10 -0.14 11 0.28 12 0.08 13 0.08 14 0.09 15 -0.15 16 0.08 17 0.4 18 0.09 19 0.08 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.28 3 -0.17 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.36 5 -0.57 6 -0.36 7 0.14 8 0.56 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 1 7 8 9 11 rings 5 2 7 8 10 12 rings 6 10 12 13 14 15 16 rings 6 18 19 20 21 22 23 rings 6 3 13 14 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 0001D1D300000003 > <PUBCHEM_MMFF94_ENERGY> 102.3648 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.626 > <PUBCHEM_SHAPE_FINGERPRINT> 10090160 65 18259986007078864674 10616163 171 18269278962834015558 10670039 82 18261691307223165820 10906281 52 18189351206804549736 10967382 1 18410017662591147474 1100329 8 18050848024639525122 11045515 52 18260827081797434141 11135609 187 18048313633057840981 11578080 2 17242440630322426526 12236239 1 17989210352359322971 12403259 226 18267300937827119296 12553582 1 18409454682436058419 13004483 165 18337945671896806747 13140716 1 18194973945748704075 13224815 77 18341887472558752778 13544653 18 18408046216625244779 13690498 29 17979093599822468422 13692114 37 17544172906016213645 138480 1 14373940893236281512 13911987 19 18117004479878819820 14081887 123 18271514308838538736 14223421 5 18267021661667727888 14787075 74 17916300722556104128 14790565 3 18121510304300035004 15196674 1 18411421669988245146 15536298 74 18342179934241135178 16945 1 18265340684456208897 17349148 13 18040155098229306714 17357779 13 18188196659238730029 17492 89 18339082566641196794 1813 80 17749116577484925717 19141452 34 18272093734634543233 19591789 44 18339927142374244576 200 152 18272366503633592383 21267235 1 18339373975987578203 21421861 104 18043249037850238506 21673915 165 18341894108330632794 221490 88 18120097444637288603 23402539 116 18412259562536772974 23559900 14 18340202969616673704 2871803 45 18409166597610180598 335352 9 18049728408005793869 34934 24 18410291376688476899 350125 39 18338801105476880386 352729 6 16823900336155595952 392239 28 17917428778462754888 46194498 28 17751346495094112797 463206 1 18338520840847893587 5104073 3 18339367353036751690 5283173 99 18042674010375063989 6913067 236 18267001986422681560 9709674 26 18338526231216583466 > <PUBCHEM_SHAPE_MULTIPOLES> 479.27 8.81 3.83 0.89 1.02 2.03 -0.17 -4.05 -0.11 0.91 -0.93 -0.48 0.11 -0.46 > <PUBCHEM_SHAPE_SELFOVERLAP> 1092.912 > <PUBCHEM_SHAPE_VOLUME> 248.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024597: Dihydro-O-methylsterigmatocystin
