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Showing structure for CHEM008121: Epoxiconazole
107901 -OEChem-10091909233D 36 39 0 1 0 0 0 0 0999 V2000 -2.2812 -2.5795 1.4083 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1428 -2.3450 -0.0356 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5130 0.1912 -1.6127 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6382 2.0805 0.5601 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7916 2.0897 1.2158 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4791 3.9727 -0.0448 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0108 -0.1222 -0.3133 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1634 -0.8700 -0.9016 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2700 0.9326 0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3559 -0.7116 -0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5605 -0.6271 -0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2522 -0.5280 -1.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7387 -1.4471 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1570 -1.3537 0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3074 0.3594 -1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5314 -1.0799 -1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0180 -1.9987 0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 3.1803 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4760 -1.0980 0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6265 0.6149 -0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9143 -1.8152 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2108 -0.1137 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2725 3.2684 0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 -1.8673 -1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1625 0.5593 1.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2747 1.3646 0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9786 0.0470 -2.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0496 -1.6039 1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8821 0.9388 -1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2303 -0.9357 -2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3160 -2.5724 1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4323 3.3649 -0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9460 -1.6569 1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1993 1.3802 -1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2379 0.0852 0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2318 3.6248 1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 21 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 18 1 0 0 0 0 5 23 2 0 0 0 0 6 18 2 0 0 0 0 6 23 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 8 11 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 27 1 0 0 0 0 13 17 2 0 0 0 0 13 28 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 15 29 1 0 0 0 0 16 21 2 0 0 0 0 16 30 1 0 0 0 0 17 21 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 22 1 0 0 0 0 19 33 1 0 0 0 0 20 22 2 0 0 0 0 20 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 107901 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 9 11 3 6 2 8 5 7 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.18 10 -0.03 11 -0.03 12 -0.15 13 -0.15 14 0.18 15 -0.15 16 -0.15 17 -0.15 18 0.04 19 -0.15 2 -0.19 20 -0.15 21 0.19 22 -0.15 23 0.37 24 0.1 27 0.15 28 0.15 29 0.15 3 -0.3 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 0.31 5 -0.71 6 -0.57 7 0.09 8 0.08 9 0.35 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 3 acceptor 3 4 6 18 cation 3 5 6 23 cation 5 4 5 6 18 23 rings 6 10 12 13 16 17 21 rings 6 11 14 15 19 20 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 0001A57D00000001 > <PUBCHEM_MMFF94_ENERGY> 47.5907 > <PUBCHEM_FEATURE_SELFOVERLAP> 33.228 > <PUBCHEM_SHAPE_FINGERPRINT> 10369192 42 17757274047715588572 11578080 2 17898876757295355657 12403259 415 18113891668583072453 12422481 6 17984385699636819936 12516196 113 18412261705652113790 12553582 1 18339654321261003810 12633257 1 17753019934110909481 12644460 14 18270967954427732657 12707595 3 18411140225161013407 12788726 201 18047750404042009938 13134695 92 18413103961428381556 13140716 1 18340771541698427859 133893 2 17909794907621794284 13533116 47 18264211490689803851 14022347 108 18270413684841054862 14178342 30 17535184767968198643 14223421 5 18120094146175978851 14347329 18 16517916326830162461 14466204 15 18195811756967504057 14866123 147 16752400190282072867 14950920 106 18123502533954867531 15042514 8 17908990907082074880 15230672 131 17614569564115113492 15238133 3 18267316339368859181 15295992 7 18336277790689069155 15664445 248 18129396938059839550 17349148 13 16917349255825325239 17804303 29 18260552217007688599 17980427 23 17560810883439049601 1813 80 17988088798489638974 18222031 100 17917992745890765182 18785283 64 18118399777119585944 19078846 21 18341620256931402617 200 152 18041564633286640246 20097449 115 18341610382627528724 20600515 1 18059867129364165134 20642791 105 17682384854774313844 20832881 197 18334576789844416667 21029758 27 18342175518766627212 21033648 29 17058914577478197163 21041028 32 18273497845074465425 21524375 3 17480014636991954933 22182313 1 18196908047064203448 23175994 123 18340489967583905343 23366157 5 18191300679089765276 23419403 2 18191562238535675236 23557571 272 18055914299801164182 23559900 14 17895195553995497983 25147074 1 17630879603024307199 312423 11 17987793163496565335 314173 85 18129667391886984038 3411729 13 18269555112198868376 5895379 119 16485319173983360113 6049 1 18187358870328547173 7495541 125 18335708260381916119 81228 2 17912656704381598096 9709674 26 18264204901982975763 > <PUBCHEM_SHAPE_MULTIPOLES> 447.11 8.73 3.68 1.32 5.13 3.87 0.11 -4.74 0.12 -4 -1.29 0.03 -0.21 1.32 > <PUBCHEM_SHAPE_SELFOVERLAP> 976.99 > <PUBCHEM_SHAPE_VOLUME> 245.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008121: Epoxiconazole
