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Showing structure for CHEM043435: metabolite CGA 321113 of Trifloxystrobin
22899348 -OEChem-10101915043D 45 46 0 0 0 0 0 0 0999 V2000 7.4708 -0.0201 0.0724 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3929 0.7868 -1.6279 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3916 1.8580 0.2646 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8349 0.6439 0.3734 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7476 -0.0525 -2.2123 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3675 -3.2465 0.1649 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2107 -2.2074 1.0655 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 0.0265 0.7866 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1182 -1.2388 -1.5640 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1313 0.9797 0.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0273 0.3183 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8479 0.3276 1.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6742 -0.2833 0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0821 -0.1235 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 2.2635 1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8215 0.3999 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3593 0.2618 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2136 0.9465 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 -1.4901 0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1954 -1.3303 0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5968 2.8917 0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7549 -1.0252 -0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4984 2.2332 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0481 -2.0136 1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3089 0.6076 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1677 1.1166 -1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2202 -2.2318 0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0722 -0.3983 -3.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5511 0.6979 2.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9537 -0.7592 1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7572 1.3532 -0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7156 2.7887 2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9241 0.4440 -0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9084 -2.0446 1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1683 -1.7543 1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8183 3.8938 1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4219 2.7226 -0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1365 -2.9541 1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9805 0.9748 -2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2434 0.8327 -1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1136 2.1703 -0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6218 -4.0497 0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1789 -0.9902 -3.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7664 0.5227 -3.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7390 -0.9573 -4.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 9 1 0 0 0 0 5 28 1 0 0 0 0 6 27 1 0 0 0 0 6 42 1 0 0 0 0 7 27 2 0 0 0 0 8 17 2 0 0 0 0 9 22 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 18 2 0 0 0 0 11 22 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 20 2 0 0 0 0 14 25 1 0 0 0 0 15 21 1 0 0 0 0 15 32 1 0 0 0 0 16 31 1 0 0 0 0 17 26 1 0 0 0 0 18 23 1 0 0 0 0 18 33 1 0 0 0 0 19 24 2 0 0 0 0 19 34 1 0 0 0 0 20 24 1 0 0 0 0 20 35 1 0 0 0 0 21 23 2 0 0 0 0 21 36 1 0 0 0 0 22 27 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 22899348 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 53 57 82 54 66 35 8 28 17 50 7 40 61 44 60 36 49 79 56 20 37 42 31 38 34 78 62 6 77 55 30 43 39 10 51 74 71 5 24 69 67 12 26 32 65 15 46 1 27 59 16 81 18 11 45 4 70 29 80 19 52 64 68 47 58 76 2 41 23 33 63 9 48 21 22 73 75 72 14 13 25 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 37 1 -0.34 10 -0.14 11 0.09 12 0.42 13 0.09 14 -0.14 15 -0.15 16 -0.15 17 0.3 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 0.36 23 -0.15 24 -0.15 25 1.16 26 0.06 27 0.72 28 0.28 3 -0.34 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.22 42 0.5 5 -0.22 6 -0.65 7 -0.57 8 -0.51 9 -0.51 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 6 7 27 anion 6 10 11 15 18 21 23 rings 6 13 14 16 19 20 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 015D6A9400000003 > <PUBCHEM_MMFF94_ENERGY> 76.9917 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.582 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 14405180642769024566 10595046 47 18408323302382723650 11315181 36 18333452066716356281 12236239 1 18410292480241903424 12596602 18 18410856577257632298 13073987 5 18334576849705095994 13583140 156 17988920072282547603 13631057 29 18338515356375169067 13782708 43 14979685338940043268 14856354 85 18270969062693351919 17844677 252 18340773740146605816 18927931 339 17917713526146151669 20511986 3 18336255752384159504 21033648 29 16056592102084543976 21792961 116 14549026464794766740 220451 1 18260553299149101600 23081809 10 18040438802547186696 23559900 14 18272080621683144969 23598288 3 18130789027286700477 24771293 8 18188212113391664028 300161 21 18336264561520098736 34797466 226 17561370595287965456 4073 2 18186527617978865866 4169191 19 16951422082020477772 497634 4 18187362155883647999 9981440 41 17631732652544226831 > <PUBCHEM_SHAPE_MULTIPOLES> 520.97 17.47 2.61 1.8 23.27 0.67 1.8 -3.57 -0.93 -4.01 -0.92 -1.19 0.28 -1.88 > <PUBCHEM_SHAPE_SELFOVERLAP> 1104.249 > <PUBCHEM_SHAPE_VOLUME> 293.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043435: metabolite CGA 321113 of Trifloxystrobin
