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Showing structure for CHEM024596: Dihydrosterigmatocystin
5486173 -OEChem-03252311063D 38 42 0 1 0 0 0 0 0999 V2000 -4.5613 -1.0917 -0.7711 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8084 0.6919 0.6243 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3361 -1.4339 0.3052 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0844 3.4253 0.1081 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3312 2.1179 -0.0725 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6012 0.8337 -0.2447 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6326 -1.4472 0.6188 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9883 -0.7371 0.5020 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6721 -2.4650 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7222 -0.2864 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5855 -1.8239 -1.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4611 0.8875 0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3429 -0.2449 0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2708 1.0052 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8704 2.1332 0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4843 2.1910 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7341 1.0573 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4428 -0.2318 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7009 -1.4049 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8321 -0.2828 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3530 -2.6396 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4779 -1.5194 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7402 -2.6957 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2243 3.9612 -1.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4744 -1.8889 1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6862 -1.0665 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1454 -3.3816 -0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6989 -2.7332 -0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0431 -1.1193 -2.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0854 -2.5590 -2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4697 3.0373 0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 -3.5618 0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5578 -1.5846 -0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2462 -3.6569 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8850 4.8307 -1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7515 4.2858 -1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6599 3.2303 -1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5354 0.5760 -0.3271 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 38 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 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 29 1 0 0 0 0 11 30 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 31 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 32 1 0 0 0 0 22 23 2 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5486173 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 3 > <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 3 -0.17 31 0.15 32 0.15 33 0.15 34 0.15 38 0.45 4 -0.36 5 -0.57 6 -0.53 7 0.14 8 0.56 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 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> 24 > <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> 5 > <PUBCHEM_CONFORMER_ID> 0053B65D00000002 > <PUBCHEM_MMFF94_ENERGY> 88.1796 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.615 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 17906709438410562522 10616163 171 18341336574225833982 10967382 1 18338239361712839682 11045515 52 18260825990764984117 11578080 2 17386837314907851868 12403259 226 18340201878732053232 12553582 1 18409731759250278451 13004483 165 18337944580874880307 13140716 1 18339089163878801025 13583140 156 14332842626106146322 13690498 29 18051431582268396878 138480 1 14518619035692401352 14081887 123 18199734887010644504 14223421 5 18339921494544978448 14787075 74 17915738885088967744 14790565 3 17691411810789764161 15196674 1 18411140199380348306 16087824 20 18193840328530325085 17349148 13 18040434365656267306 17357779 13 18187915179777063557 17492 89 18196089065473074559 1813 80 17821737125713187469 19141452 34 18200878370724541027 19591789 44 18122912194557278344 200 152 18271803549269198167 21267235 1 18339654377269924643 21634736 98 18197776819799621527 221357 26 18335966628856360199 221490 88 18120096349272941587 2255824 54 18121221145077601461 23114952 82 17971461052000181957 2334 1 18410577309524755713 23402539 116 18411978040189139758 23559900 14 18267578190223393097 25147074 1 18058463174107815131 2748010 2 18410287021254392376 2871803 45 18408602552524488362 3091708 16 9210952503437753824 335352 9 18122347869649618709 34934 24 18409729526135887619 352729 6 17040633886479693504 46194498 28 17752466918917750471 463206 1 18338239365776256922 5104073 3 18340209596287138042 7164475 11 18264208015823475502 9709674 26 18338807701951139306 9981440 41 17257366874131842977 > <PUBCHEM_SHAPE_MULTIPOLES> 458.69 8.06 3.88 0.87 1.78 2.82 -0.22 -5.3 -0.7 0.42 -0.96 -0.65 -0.02 -0.81 > <PUBCHEM_SHAPE_SELFOVERLAP> 1054.173 > <PUBCHEM_SHAPE_VOLUME> 235.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024596: Dihydrosterigmatocystin
