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Showing structure for CHEM043409: metabolite SYN 528702 of Dimethachlor
71312309 -OEChem-10101915033D 43 43 0 1 0 0 0 0 0999 V2000 -2.4278 2.1927 1.2018 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9211 3.0177 -0.2366 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9933 2.4549 -1.6536 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9629 1.3152 -0.3312 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5882 -1.9952 -0.2929 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7244 -1.2355 -0.3925 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3547 0.8083 0.3316 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7539 -0.5780 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1360 1.1278 1.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2921 -1.3379 -0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 -1.1529 1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9146 1.8461 0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1470 1.8045 -0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6764 -2.6728 -1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9844 -2.4879 1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3846 -0.7506 -1.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1113 -0.3650 2.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5227 -3.2477 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1842 0.5555 1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3511 1.3407 -1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9031 0.3709 -0.2426 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5232 -1.0106 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2552 0.2011 1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4499 1.7759 1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5373 2.8172 -0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1599 1.2908 -0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3232 -3.2787 -1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6429 -2.9521 1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6518 -0.7923 -1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6424 0.2819 -2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4427 -1.3134 -2.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6971 0.4956 1.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2805 -0.0165 2.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7640 -0.9666 2.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8215 -4.2873 -0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4428 -0.2284 1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9115 0.4922 1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0431 0.6742 -1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0685 0.8400 -0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2533 0.4978 -1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7631 2.1202 -2.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5666 2.2021 -0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9946 -2.8869 -0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 19 1 0 0 0 0 2 13 2 0 0 0 0 3 20 1 0 0 0 0 3 41 1 0 0 0 0 4 21 1 0 0 0 0 4 42 1 0 0 0 0 5 22 1 0 0 0 0 5 43 1 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 20 1 0 0 0 0 14 18 2 0 0 0 0 14 27 1 0 0 0 0 15 18 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 71312309 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 138 78 134 96 87 98 123 85 91 8 71 130 173 182 22 196 57 44 104 84 53 36 176 206 198 80 160 40 179 184 70 177 82 118 42 181 165 52 187 35 19 190 105 39 155 59 33 115 158 41 34 66 63 47 65 55 21 93 90 146 189 169 185 111 13 143 6 58 73 163 95 50 97 135 9 172 147 99 132 140 106 174 121 11 110 45 32 92 25 120 124 193 139 76 68 144 114 141 136 151 178 153 204 88 77 23 48 69 112 100 156 37 31 38 126 54 26 103 86 192 18 2 89 24 5 107 116 194 29 202 162 171 83 170 128 205 113 199 30 133 56 27 108 43 60 195 200 157 15 129 119 164 197 188 94 122 161 150 142 154 75 61 72 10 148 51 109 12 152 131 159 7 81 14 125 3 186 28 175 117 167 64 168 183 46 145 149 4 101 16 102 62 74 203 137 180 20 201 67 49 166 79 127 191 17 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.46 10 -0.14 11 -0.14 12 0.23 13 0.57 14 -0.15 15 -0.15 16 0.14 17 0.14 18 -0.15 19 0.23 2 -0.57 20 0.34 21 0.34 22 0.66 27 0.15 28 0.15 3 -0.68 35 0.15 4 -0.68 41 0.4 42 0.4 43 0.5 5 -0.65 6 -0.57 7 -0.48 8 0.12 9 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 3 5 6 22 anion 6 8 10 11 14 15 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 044023B500000001 > <PUBCHEM_MMFF94_ENERGY> 70.2848 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.753 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18271813457995886597 10759866 29 18409732893300654943 10764073 3 13046772639125030844 11578080 2 16155122569608925444 11582403 64 13844825679182529590 12553582 1 18052557486063465467 12633257 1 18198632021366856969 12788726 201 17846229813233929601 13083527 12 18187915158624382912 13257819 101 16226608632005941684 14178342 30 17913490142938335521 14251757 17 17272045126649745260 14863182 85 18201434775042697834 14955137 171 18339916040290090048 15163728 17 16517687829842199596 15537594 2 18130513045647163575 17134984 74 18052524754745892423 17492 89 18411982434468594051 20281475 54 18271528607159382177 20645477 70 18260831479738411049 20739085 24 18339909421482223162 21054139 6 18341333408818833508 21421861 104 18340785762192421697 22393880 68 18270969045597625157 23419403 2 15647870684137283048 23559900 14 18200030617047334399 25222932 49 18052545658220093287 3004659 81 18336260168084864417 3060560 45 18263369251476084684 394222 165 17897718997495133008 404807 78 17393043259331507771 4280585 95 17837790940878386086 5309563 4 17473266952236069563 81539 233 18041857198027015436 > <PUBCHEM_SHAPE_MULTIPOLES> 422.27 9.12 3.56 1.61 14.01 0.19 0.21 2.05 -0.35 -2.46 -0.64 -1.53 -0.16 -1.88 > <PUBCHEM_SHAPE_SELFOVERLAP> 843.357 > <PUBCHEM_SHAPE_VOLUME> 250.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043409: metabolite SYN 528702 of Dimethachlor
