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Showing structure for CHEM024598: 5,6-Dimethoxysterigmatocystin
5284386 -OEChem-03252308583D 44 48 0 1 0 0 0 0 0999 V2000 -4.3917 -0.2541 0.6025 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6943 -2.3861 -0.4305 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2323 -0.8096 0.2360 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6903 3.6634 0.1179 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8721 3.2197 -0.0776 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2715 -2.5729 0.1626 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4431 2.8031 -0.2898 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8809 -1.7106 -0.1295 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5315 -1.8552 0.5459 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0925 -0.4468 0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0611 -1.6638 0.6524 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1940 0.3943 0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8146 0.0728 0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4235 -2.6861 -0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6735 1.4590 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0728 1.7687 0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7937 2.3073 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6442 -2.9373 -1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6795 2.0165 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7899 1.0524 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5012 -0.3074 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5399 -1.2400 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1094 1.4877 -0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8590 -0.8099 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1429 0.5512 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7547 4.2259 -1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0293 -3.2853 -1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4814 -2.0567 1.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1190 -2.3391 1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4480 -2.0679 1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5063 -3.0499 -1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9490 2.4078 0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9269 -3.5186 -1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1753 0.8730 -0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4406 5.2715 -1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7844 4.1910 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0942 3.7005 -1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4074 2.8865 -0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1807 -2.8546 -1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 -4.3217 -0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9209 -3.2773 -1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7436 -2.5062 1.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9284 -1.1741 1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2709 -2.7885 0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 18 1 0 0 0 0 3 13 1 0 0 0 0 3 21 1 0 0 0 0 4 17 1 0 0 0 0 4 26 1 0 0 0 0 5 19 2 0 0 0 0 6 22 1 0 0 0 0 6 27 1 0 0 0 0 7 23 1 0 0 0 0 7 38 1 0 0 0 0 8 24 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 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 12 16 2 0 0 0 0 13 15 1 0 0 0 0 14 18 2 0 0 0 0 14 31 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 25 34 1 0 0 0 0 26 35 1 0 0 0 0 26 36 1 0 0 0 0 26 37 1 0 0 0 0 27 39 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5284386 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.36 10 -0.14 11 0.56 12 0.08 13 0.08 14 -0.29 15 0.09 16 -0.15 17 0.08 18 -0.07 19 0.4 2 -0.36 20 0.09 21 0.08 22 0.08 23 0.08 24 0.08 25 -0.15 26 0.28 27 0.28 28 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 -0.36 7 -0.53 8 -0.36 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 5 1 9 10 11 12 rings 5 2 9 11 14 18 rings 6 10 12 13 15 16 17 rings 6 20 21 22 23 24 25 rings 6 3 13 15 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <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> 4 > <PUBCHEM_CONFORMER_ID> 0050A22200000002 > <PUBCHEM_MMFF94_ENERGY> 121.8813 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.71 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18123447412450351794 10411042 1 18410011069716563075 10616163 171 18413112744652449094 10967382 1 18050572034024620305 11578080 2 17531792598260180020 12403259 226 18411696603973000304 12422481 6 18052289240129339985 12553582 1 18338800129865423379 12633257 1 18271257027264770153 12788726 201 18262512585814845187 13004483 165 18411693322781041999 13140716 1 18411143545064881144 13690498 29 18338536152806899934 138480 1 15455649280554547449 13911987 19 17612039573987579892 14117953 113 18271526403509110087 14178342 30 18338503137419617074 14223421 5 18411985736812576324 14790565 3 17689446296105099316 15042514 8 18266177228021171322 15196674 1 18410577313761707185 16087824 20 18337954468908265933 17492 89 18410577288303873778 19591789 44 18124036998856959932 20028762 73 18201435917721049974 20775438 99 17763976499152916277 21033648 29 12974448958920574812 21133410 171 17543573886985716155 21267235 1 18338248114619227858 21478907 32 18409728473916593561 22113638 7 17691119752991419804 22393880 68 18339655464502857660 23559900 14 18412257320564299384 23622692 118 18412255147289605390 335352 9 18337675209327181885 350125 39 18410017606878236200 352729 6 17617662055449921489 4409770 3 18191579753628449165 463206 1 18194687183762762275 5104073 3 18412832403525584298 6823239 73 17986689082066005254 7164475 11 18408040732263595092 9709674 26 18197501718649271646 > <PUBCHEM_SHAPE_MULTIPOLES> 529.27 9.26 4.86 0.88 4.83 2.36 -0.09 -6.3 0.92 -1.91 -1.5 -0.17 -0.24 -0.59 > <PUBCHEM_SHAPE_SELFOVERLAP> 1205.562 > <PUBCHEM_SHAPE_VOLUME> 276 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024598: 5,6-Dimethoxysterigmatocystin
