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Showing structure for CHEM002815: Foramsulfuron
11419598 -OEChem-10191916273D 51 52 0 0 0 0 0 0 0999 V2000 1.9374 0.6393 1.8173 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9289 -0.4287 2.8060 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7118 1.8463 2.0637 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0677 2.5128 -1.0761 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 -1.0229 0.9310 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1788 -4.0947 1.1241 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3297 1.4828 -0.5298 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4185 -2.8553 -0.5185 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3207 1.0819 1.4634 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2516 3.1265 -0.5117 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5376 -3.2807 -1.0695 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8874 0.8533 0.7557 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1212 1.1842 0.1113 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1495 -1.0211 0.1169 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4657 -0.0180 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5657 0.7840 -0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7897 -1.3728 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2138 -1.9255 -0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9897 0.2313 -2.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2372 2.2030 -0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3138 -1.1235 -2.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6198 2.7089 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0072 4.5615 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 0.1816 1.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1137 0.3118 0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4987 -4.2261 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2758 0.6339 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3341 -1.5037 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4422 -0.7163 -0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1011 2.8638 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2456 -3.6174 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6998 -1.9629 1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0723 0.8457 -2.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6429 -1.5409 -3.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1090 2.0877 1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8390 -3.6163 -1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7596 1.6289 -0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9108 3.1301 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2763 3.1152 -0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6618 5.0528 -1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9665 4.7888 -0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2272 4.9295 0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8929 1.8609 0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8173 -5.2063 -0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3812 -1.1309 -0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0284 3.4036 -0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3204 3.2605 -0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8477 3.0324 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4723 -4.6669 -0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9519 -3.5394 0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4245 -3.3113 -0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 4 20 2 0 0 0 0 5 24 2 0 0 0 0 6 26 2 0 0 0 0 7 27 1 0 0 0 0 7 30 1 0 0 0 0 8 28 1 0 0 0 0 8 31 1 0 0 0 0 9 24 1 0 0 0 0 9 35 1 0 0 0 0 10 20 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 18 1 0 0 0 0 11 26 1 0 0 0 0 11 36 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 43 1 0 0 0 0 13 25 1 0 0 0 0 13 27 2 0 0 0 0 14 25 2 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 32 1 0 0 0 0 18 21 1 0 0 0 0 19 21 2 0 0 0 0 19 33 1 0 0 0 0 21 34 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 26 44 1 0 0 0 0 27 29 1 0 0 0 0 28 29 2 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11419598 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 95 68 81 46 32 96 114 121 45 103 92 126 86 51 88 42 75 98 14 43 71 44 125 100 58 111 97 70 63 89 67 118 93 56 77 54 83 5 127 50 102 91 52 65 59 129 66 36 99 84 80 69 73 128 124 25 41 101 37 105 90 78 116 22 117 72 57 74 27 113 123 110 62 24 108 112 31 21 106 109 60 61 40 94 47 87 35 13 29 26 115 39 15 120 79 107 8 76 18 23 19 53 104 48 64 82 33 49 34 30 20 16 28 7 17 119 55 4 85 38 9 6 3 2 12 10 122 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 39 1 1.45 10 -0.66 11 -0.55 12 -0.55 13 -0.62 14 -0.62 15 -0.01 16 0.09 17 -0.15 18 0.12 19 -0.15 2 -0.65 20 0.54 21 -0.15 22 0.3 23 0.3 24 0.87 25 0.74 26 0.57 27 0.39 28 0.39 29 -0.15 3 -0.65 30 0.28 31 0.28 32 0.15 33 0.15 34 0.15 35 0.42 36 0.37 4 -0.57 43 0.37 44 0.06 45 0.15 5 -0.57 6 -0.57 7 -0.36 8 -0.36 9 -0.79 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 11 donor 1 12 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 1 9 donor 6 13 14 25 27 28 29 rings 6 15 16 17 18 19 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 15 > <PUBCHEM_CONFORMER_ID> 00AE3FCE00000001 > <PUBCHEM_MMFF94_ENERGY> 80.396 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.887 > <PUBCHEM_SHAPE_FINGERPRINT> 11720765 8 18265333911366687956 14068700 675 17901671463094254502 15183329 4 18058172731113062509 16989378 47 16986067585794755780 20626108 58 18127697024237388830 22393880 68 18340501056909642356 23559900 14 18273492356116342859 25222932 49 16485264357172952933 3004659 81 18059860510903873847 312425 83 18409452505298972509 376196 1 17972319787629994784 460360 51 18272940410133092995 463206 1 18189908508538879906 513532 50 17967813855660535924 633830 44 17386010568042043131 > <PUBCHEM_SHAPE_MULTIPOLES> 570.84 12.71 5.25 1.73 22.16 1.69 0.59 -2.01 -3.57 -4.96 -0.77 -2.14 0.01 -0.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 1188.265 > <PUBCHEM_SHAPE_VOLUME> 325.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM002815: Foramsulfuron
