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Showing structure for CHEM008263: Fenamiphos sulfoxide
36027 -OEChem-10091916383D 42 42 0 1 0 0 0 0 0999 V2000 -4.8415 -0.3064 -0.0464 S 0 0 1 0 0 0 0 0 0 0 0 0 2.1075 0.0676 0.7878 P 0 0 1 0 0 0 0 0 0 0 0 0 0.9028 1.1249 0.5403 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4108 1.0361 0.6540 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0513 -0.5481 2.1633 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1561 -1.1995 1.1191 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 -0.9759 -0.5030 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -1.9276 -0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5371 -2.2256 -2.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8705 -3.2028 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4201 0.8035 0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5922 1.2746 -0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1091 0.1504 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2439 1.6021 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9293 -0.3188 1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2776 -0.6463 0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5758 1.8603 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4483 2.1550 -1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8620 2.6461 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6677 -1.3696 -1.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1376 -1.4981 -0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2594 -1.4287 -0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3748 -2.9259 -2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6737 -2.6695 -2.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8111 -1.3101 -2.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6930 -3.0047 1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6864 -3.9312 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9707 -3.6746 -0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8269 2.4747 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3159 -0.9583 1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6511 -1.5308 1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6141 1.2380 -1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7287 2.5478 -0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8939 3.0255 -1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8124 1.6115 -2.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2983 2.5419 -0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0205 3.2946 -1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8401 3.2630 0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7179 1.9699 -0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3273 -0.7799 -2.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6451 -1.8008 -1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9588 -2.1755 -1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 13 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 2 7 1 0 0 0 0 3 11 1 0 0 0 0 4 17 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 14 29 1 0 0 0 0 15 16 2 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 36027 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 133 176 273 16 173 239 203 32 149 98 36 64 265 290 116 77 83 94 209 196 314 286 67 246 258 237 285 129 233 257 223 291 305 31 184 1 186 190 289 199 137 274 103 295 21 159 181 278 158 250 187 57 262 272 96 218 193 76 234 175 99 84 260 243 215 244 134 283 310 147 263 300 90 154 140 62 79 92 22 226 192 275 4 297 252 268 217 276 277 254 85 125 63 117 161 298 106 249 11 166 185 245 109 136 139 59 189 309 26 242 195 37 255 121 312 73 19 236 232 219 33 143 228 155 141 27 207 227 162 198 23 113 151 127 197 61 205 248 157 222 287 9 102 174 17 206 110 284 118 267 302 8 220 65 29 55 104 231 165 75 178 313 89 82 212 301 210 131 201 51 271 138 213 108 266 304 25 224 60 124 115 52 281 303 122 253 6 126 307 81 69 114 56 97 208 160 296 10 294 7 194 38 259 180 240 202 119 156 144 188 238 211 247 167 280 148 24 91 292 107 101 111 315 182 177 13 88 214 241 230 261 164 152 169 163 172 145 5 66 191 279 123 311 171 28 288 74 120 299 251 168 34 135 46 130 112 20 39 100 132 12 308 306 270 53 58 44 54 264 216 229 70 146 269 41 282 293 200 128 142 235 256 105 48 71 93 221 204 183 78 14 150 170 87 18 68 50 80 45 86 15 43 179 49 72 42 35 3 47 153 225 95 30 40 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 0.24 11 0.08 12 -0.14 13 0.06 14 -0.15 15 -0.15 16 -0.15 17 0.28 18 0.14 2 1.51 20 0.19 22 0.36 29 0.15 3 -0.35 30 0.15 31 0.15 4 -0.55 5 -0.7 6 -0.5 7 -0.9 8 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 5 acceptor 1 6 acceptor 3 8 9 10 hydrophobe 6 11 12 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00008CBB00000002 > <PUBCHEM_MMFF94_ENERGY> 26.183 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 11405975 8 18268710507085643449 12616999 72 18272366503496305984 13296908 3 18341887442509546049 13533116 47 18060423517166714755 13583140 156 16343406372417432051 13911882 115 18265348359114692443 15502722 9 18413113849134011100 15537594 2 17845654880042144919 15961568 22 17603870061112634268 18186145 218 18116147770983862217 20281475 54 18059851766593013105 20645477 70 18272938189408023646 20671657 53 18125165922863923022 20871999 31 17968389930997110119 21054139 6 17985819569740838638 21344244 246 18129959922974431734 21618674 68 18333731329537217140 23526113 38 18410293618381941633 23557571 272 18113620088077414012 23558518 356 18196661683202382720 23559900 14 18265325106435700866 23596394 208 18410300185761359742 312423 11 17917442964428340584 5281201 14 18409451340919697748 58051976 378 18114460170900929248 59554788 281 16370723763914997856 59755656 215 18335426794311495452 633830 44 18261948549424465053 90316 7 13686003264517534883 9709674 26 18334012783049225091 > <PUBCHEM_SHAPE_MULTIPOLES> 390.83 10.76 2.97 1.52 4.27 0.56 -0.13 0.76 -2.52 -3.91 -1.09 -0.15 0.57 1.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 749.941 > <PUBCHEM_SHAPE_VOLUME> 241 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008263: Fenamiphos sulfoxide
