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Showing structure for CHEM043830: Imazosulfuron
92433 -OEChem-10101915193D 40 42 0 0 0 0 0 0 0999 V2000 -3.5633 -3.1195 -0.0546 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2616 -0.4935 -2.0832 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2127 -1.9032 -2.3961 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0892 0.4348 -2.8189 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1826 -1.4577 -0.4740 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8042 1.7763 -0.0857 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0508 -2.2078 1.7913 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1880 0.7001 0.2375 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0016 -0.9601 1.4966 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6851 0.1295 -1.9320 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4835 0.3729 -1.1147 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6511 1.0913 -0.6081 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7596 -0.9340 0.3463 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0076 -0.4548 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7982 0.3400 1.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5146 -1.4568 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8559 2.0105 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0877 1.3900 2.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1321 2.9939 0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7688 2.6603 2.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3475 -0.4176 -1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6982 0.1653 -0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7958 0.8622 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9317 -1.1009 0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9950 -0.2273 0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5432 2.8793 -0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9234 -3.0733 1.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3794 2.2159 -1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5623 1.1534 3.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4934 1.0257 -2.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8923 4.0292 0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9810 3.4722 2.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 1.2117 -1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 -0.3864 1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3489 2.5417 -1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4360 3.5114 -0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7101 3.4824 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1736 -3.9007 2.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6922 -3.4943 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0535 -2.5533 2.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 5 21 2 0 0 0 0 6 23 1 0 0 0 0 6 26 1 0 0 0 0 7 24 1 0 0 0 0 7 27 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 21 1 0 0 0 0 10 30 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 33 1 0 0 0 0 12 22 1 0 0 0 0 12 23 2 0 0 0 0 13 22 2 0 0 0 0 13 24 1 0 0 0 0 14 16 2 0 0 0 0 15 18 1 0 0 0 0 17 19 2 0 0 0 0 17 28 1 0 0 0 0 18 20 2 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 25 34 1 0 0 0 0 26 35 1 0 0 0 0 26 36 1 0 0 0 0 26 37 1 0 0 0 0 27 38 1 0 0 0 0 27 39 1 0 0 0 0 27 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 92433 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 200 133 74 148 60 160 203 52 94 143 210 88 120 154 53 149 40 158 11 139 193 102 71 23 135 29 96 98 215 206 156 175 186 110 190 161 129 85 57 196 83 3 124 84 179 10 114 112 95 22 117 109 36 208 115 214 67 188 51 15 82 33 212 80 198 213 119 93 150 116 32 191 145 79 55 121 134 7 197 167 181 207 78 144 4 140 177 77 173 187 43 170 76 137 19 171 128 142 132 201 166 153 34 176 184 146 18 164 31 37 28 138 99 182 73 131 21 178 108 152 180 195 169 91 86 20 113 63 130 199 42 9 38 103 183 141 81 56 163 30 136 202 174 106 168 155 100 50 68 69 92 45 162 54 65 209 165 58 59 151 125 123 26 189 8 185 118 64 41 172 97 14 205 39 105 13 35 87 72 159 61 192 25 17 157 90 194 89 48 49 12 70 47 147 107 211 127 104 2 204 24 27 5 101 62 46 44 75 66 122 16 6 111 126 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.12 10 -0.79 11 -0.55 12 -0.62 13 -0.62 14 -0.21 15 0.14 16 0.35 17 -0.18 18 -0.11 19 -0.15 2 1.5 20 -0.15 21 0.87 22 0.74 23 0.39 24 0.39 25 -0.15 26 0.28 27 0.28 28 0.15 29 0.15 3 -0.65 30 0.42 31 0.15 32 0.15 33 0.37 34 0.15 4 -0.65 5 -0.57 6 -0.36 7 -0.36 8 0.33 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 10 donor 1 11 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 3 8 9 15 cation 5 8 9 14 15 16 rings 6 12 13 22 23 24 25 rings 6 8 15 17 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <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> 5 > <PUBCHEM_CONFORMER_ID> 0001691100000001 > <PUBCHEM_MMFF94_ENERGY> 58.4947 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.923 > <PUBCHEM_SHAPE_FINGERPRINT> 105312 117 16343987983281360044 10670039 82 17561085843150929452 10928967 22 16878511107333709274 11370993 144 17677892323050688173 11552529 35 18337387265808340299 11595378 159 18273210928110115210 12107183 9 17975973159704318034 12363563 72 14273751667425999717 12596602 18 18337955691913051218 12633257 1 18265055725939222451 12788726 201 18057874926032844319 12892183 10 18114755870703465617 13583140 156 18333725801887985484 13726171 33 17774178867304612664 13782708 43 16371275625307255274 13994607 96 17917713492024173349 14279260 333 13396981261748261748 14341114 328 18410864273670306256 14347329 18 17059508339421420584 14950920 106 18188492376200302898 15183329 4 14548474522214894996 15484559 13 12671102320526928434 15513586 35 18129379482764973505 17913733 40 18041554845625553896 20681651 13 18187914088929632115 21315759 227 14345800447932554442 21756936 100 18202285848782371964 21864079 5 17846490465623548256 22440779 20 16014401483422210460 3117164 225 18047189648726770882 341906 21 16987982930475421298 38570 142 18264230130979692404 44062 13 10881398755440213801 484985 159 14345796037703092585 508706 21 16271913918222927185 5104073 3 17313649495968294000 5252454 2 16415490328416184783 59027123 10 10663819671883974698 633830 44 18342742871309784806 7808743 9 17775574142990530596 > <PUBCHEM_SHAPE_MULTIPOLES> 502.13 12.82 3.37 2.36 14.63 0.12 -0.49 4.84 3.98 -0.74 1.28 -1.96 -0.35 -3.97 > <PUBCHEM_SHAPE_SELFOVERLAP> 1058.923 > <PUBCHEM_SHAPE_VOLUME> 284 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043830: Imazosulfuron
