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Showing structure for CHEM043819: Metsulfuron
91730 -OEChem-10101915183D 38 39 0 0 0 0 0 0 0999 V2000 2.3509 0.5780 -1.6452 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2945 1.6759 -1.7115 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1915 -0.3590 -2.7389 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1098 1.9043 1.6646 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2671 -0.8744 -0.9263 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2012 2.3465 0.8919 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4338 -2.3403 0.2401 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8187 1.1648 -1.1726 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4160 1.1167 -0.5142 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6004 1.6285 0.1425 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9024 -0.6492 -0.1450 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1527 -0.1600 0.5292 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9672 -0.4376 -0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3715 0.1027 0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0496 -1.8133 -0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8583 -0.7327 1.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5365 -2.6486 0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9409 -2.1083 1.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3196 0.3479 -0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3017 1.5344 1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7097 0.6747 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8043 1.1357 0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1515 -0.9946 0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8618 2.1282 0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3729 -3.2205 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7414 -2.2801 -1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7373 2.1764 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1768 -0.3239 2.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5996 -3.7200 0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3196 -2.7588 2.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2978 2.1261 -0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8376 2.3349 1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7062 3.0666 0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8537 1.7466 0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0700 2.8695 1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5359 -3.1193 0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0412 -3.0562 -1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7486 -4.2455 -0.0295 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 8 1 0 0 0 0 1 13 1 0 0 0 0 4 20 1 0 0 0 0 4 35 1 0 0 0 0 5 19 2 0 0 0 0 6 20 2 0 0 0 0 7 23 1 0 0 0 0 7 25 1 0 0 0 0 8 19 1 0 0 0 0 8 27 1 0 0 0 0 9 19 1 0 0 0 0 9 21 1 0 0 0 0 9 31 1 0 0 0 0 10 21 1 0 0 0 0 10 22 2 0 0 0 0 11 21 2 0 0 0 0 11 23 1 0 0 0 0 12 22 1 0 0 0 0 12 23 2 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 17 18 2 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 22 24 1 0 0 0 0 24 32 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 91730 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 187 219 220 134 198 11 127 224 135 47 162 228 215 13 189 88 152 196 225 233 154 227 201 32 194 245 147 109 102 214 98 229 110 171 79 108 55 28 206 185 86 61 247 123 150 179 73 207 217 205 54 4 119 155 168 111 95 188 163 216 76 166 35 175 176 240 145 202 129 81 27 39 113 146 180 222 178 213 57 92 124 46 68 10 244 64 153 144 199 210 41 30 133 56 223 132 9 105 191 69 241 242 118 137 141 74 125 91 115 20 94 15 65 19 160 237 22 193 66 101 89 181 16 139 37 234 156 85 70 159 161 140 45 114 23 211 122 99 246 31 83 52 173 26 75 235 96 71 77 177 38 142 230 208 151 5 59 204 203 43 130 49 63 106 25 93 18 87 231 243 40 148 58 50 197 192 24 97 212 100 169 236 138 239 21 165 164 221 51 72 116 67 48 143 184 103 8 60 226 218 36 121 149 186 82 42 44 209 29 126 200 17 170 158 6 172 90 7 120 1 183 80 182 167 33 84 128 14 157 238 104 131 195 112 53 232 34 107 3 136 62 190 174 78 117 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 1.45 10 -0.62 11 -0.62 12 -0.62 13 -0.01 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.87 2 -0.65 20 0.63 21 0.74 22 0.48 23 0.7 24 0.14 25 0.28 26 0.15 27 0.42 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.37 35 0.5 4 -0.65 5 -0.57 6 -0.57 7 -0.36 8 -0.79 9 -0.55 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 donor 3 10 12 22 cation 3 11 12 23 cation 3 4 6 20 anion 6 10 11 12 21 22 23 rings 6 13 14 15 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <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> 9 > <PUBCHEM_CONFORMER_ID> 0001665200000002 > <PUBCHEM_MMFF94_ENERGY> 58.0595 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.942 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 10303812068917967667 11405975 8 18412262805342570241 12107183 9 18045221540351598177 12553582 1 16226045565645044219 12633257 1 18270951363122140082 12670546 177 8718823210768593673 12892183 10 18340761662714107601 13533116 47 18409166602205782875 13583140 156 18268128989756532181 14251758 9 17604145901276251101 14251764 30 18118681016469512658 14341114 176 18341612564465497824 14528608 73 11527937942318097537 15163728 17 13541316476714156946 15250474 111 18261957457071079735 17818456 19 18263649468037705997 1813 80 16877662344533288037 20775530 9 16663436673185708514 21033648 29 16845857871425817433 21421861 104 17894353267795698492 21859007 373 17679854922049145797 23503953 91 18335421236185873407 23559900 14 18200330826433812703 238 59 11603114808052809768 2838139 119 10447057599600534474 46194498 28 11675177933639597034 474 4 14261338159399492934 5104073 3 18410863148831733361 5281201 14 8070031081515412529 573450 72 18335423469906464399 5924683 9 18272361010745253199 6823239 73 18059872657324581814 7064713 232 18411698747367214195 8509985 295 17988072292751225648 960060 61 12251910273725245337 > <PUBCHEM_SHAPE_MULTIPOLES> 458.22 12.39 2.96 1.74 13.93 1.54 -0.49 -0.15 4.7 0.33 0.61 -2.49 -0.37 -0.92 > <PUBCHEM_SHAPE_SELFOVERLAP> 961.225 > <PUBCHEM_SHAPE_VOLUME> 257.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043819: Metsulfuron
