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Showing structure for T3D3663: Sterigmatocystin
5284457 -OEChem-03232318263D 36 40 0 1 0 0 0 0 0999 V2000 -3.7672 0.7922 0.5227 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8137 -1.0846 -0.5198 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3311 -1.4347 0.2582 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1996 3.4312 0.1020 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4202 2.0708 -0.0420 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6603 0.7322 -0.1923 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6293 -1.3832 0.5062 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9819 -0.6396 0.5782 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6984 -0.2376 0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4121 0.9514 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3164 -0.2278 0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8101 -2.2049 -0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3288 1.0074 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7897 2.1828 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3993 2.2098 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0269 -1.9906 -1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7950 1.0246 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4714 -0.2817 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6985 -1.4377 0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8610 -0.3657 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3196 -2.6883 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4759 -1.6178 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7071 -2.7770 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3765 3.9690 -1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4439 -1.9781 1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5111 -0.8654 1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0828 -2.8849 -1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3683 3.1006 0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4860 -2.4327 -2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7299 -3.5974 0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5553 -1.7086 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1891 -3.7504 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5844 4.3169 -1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8087 3.2313 -1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0554 4.8233 -1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5888 0.4520 -0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 3 11 1 0 0 0 0 3 19 1 0 0 0 0 4 15 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 36 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 12 16 2 0 0 0 0 12 27 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 16 29 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 30 1 0 0 0 0 22 23 2 0 0 0 0 22 31 1 0 0 0 0 23 32 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5284457 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.36 10 0.08 11 0.08 12 -0.29 13 0.09 14 -0.15 15 0.08 16 -0.07 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 27 0.15 28 0.15 29 0.15 3 -0.17 30 0.15 31 0.15 32 0.15 36 0.45 4 -0.36 5 -0.57 6 -0.53 7 0.28 8 0.56 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <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 10 rings 5 2 7 8 12 16 rings 6 18 19 20 21 22 23 rings 6 3 11 13 17 18 19 rings 6 9 10 11 13 14 15 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> 0050A26900000001 > <PUBCHEM_MMFF94_ENERGY> 89.4975 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.546 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 17906990909065945098 10411042 1 18410012104698173346 10616163 171 18269839713864414582 10622 236 17772728680451069719 10967382 1 18338239366034193706 11045515 52 18260825982153976509 11135609 187 18047752881932580860 11578080 2 17387118781268234700 12403259 226 18340482254191809384 12553582 1 18409731759297783691 13004483 165 18337944576611619987 13140716 1 18339088064346041737 13544653 18 18335426772098154499 13690498 29 18051431577936551774 138480 1 14519181985545589360 14223421 5 18267863896212037720 14576447 43 18270956967965082831 14790565 3 17977674426410862924 15196674 1 18411421674378216426 15352361 1 18411981351508724147 16087824 20 18121781630696397077 16728300 4 15225682076960793770 16945 1 18121216480837953224 17349148 13 17968096391831960906 17357779 13 18187914084623706623 17492 89 18268146651031824719 1813 80 17894355466386287917 19141452 34 18272373010524675353 200 152 18272085024298675823 20291156 8 18412544301514743587 21267235 1 18412554223221838099 21634736 98 18197495336291024519 21641784 216 18041861523280493108 221357 26 18335967728373282191 221490 88 18120096340741029243 2255824 54 18121220037018204637 23114952 82 17971180672234876525 2334 1 18410295825915892945 23402539 116 18411976940640595238 23559900 14 18267858561578040545 2871803 45 18408601457223470810 3091708 16 9211232878865887440 335352 9 18122628245125186165 34934 24 18337389349056616411 352729 6 16896237214816086872 46194498 28 17752187638669276087 463206 1 18338238266233052083 5104073 3 18340489967415094570 7164475 11 18263926540852046110 7364860 26 18195809784944642273 9709674 26 18338526252622906666 9981440 41 17329424463827324337 > <PUBCHEM_SHAPE_MULTIPOLES> 458.69 8.32 3.91 0.82 0.61 2.85 -0.15 -5.87 -0.68 0.66 -0.99 -0.49 0.04 -0.82 > <PUBCHEM_SHAPE_SELFOVERLAP> 1060.754 > <PUBCHEM_SHAPE_VOLUME> 234.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3663: Sterigmatocystin
