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Showing structure for CHEM008132: Piperophos
32230 -OEChem-10091909233D 49 49 0 1 0 0 0 0 0999 V2000 0.7475 0.5068 -1.0790 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2068 -1.6466 -2.3906 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3579 -0.8591 -0.8065 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.8354 2.9901 0.4905 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4396 -0.1242 0.1754 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 -2.0009 0.2429 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3288 1.2250 0.2268 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6374 -0.2205 0.3178 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5990 -0.6553 -0.7991 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8233 0.2476 -0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3950 1.7026 -1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4767 2.1271 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1662 -0.5783 1.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0601 1.7784 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0896 0.8114 0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1925 0.9838 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8492 -2.9376 -0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7178 1.7588 0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2106 -3.5278 1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5248 2.9733 0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8538 -4.5548 0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7338 -0.8110 0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0592 -0.6263 -1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9146 -1.6944 -0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4228 -0.0517 -1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4616 0.1344 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2781 2.3503 -1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8713 1.8288 -2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0205 2.1291 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1373 3.1535 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4397 -0.2997 2.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3449 -1.6557 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1034 -0.0633 1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1592 -0.1027 1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8694 1.3018 1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5666 1.6284 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 0.6137 -0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0919 -2.4496 -0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3265 -3.7264 -0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3337 1.0998 1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8774 2.0721 1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2284 -2.7242 1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9838 -3.9874 1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9143 3.6640 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8902 3.5109 1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3905 2.6791 -0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2945 -4.9633 1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4288 -5.3850 0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6570 -4.1035 0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 15 1 0 0 0 0 2 3 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 14 2 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 32230 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 152 225 71 180 70 123 273 172 262 160 94 79 167 182 198 93 248 256 303 288 25 169 210 118 189 148 6 151 58 211 113 117 192 45 150 34 283 289 230 176 296 147 309 308 100 28 238 19 219 140 53 11 173 36 68 244 235 158 146 162 259 9 60 121 217 205 260 243 301 281 222 18 23 297 279 119 15 272 74 129 298 265 278 183 274 141 261 137 171 228 255 282 77 95 125 33 209 149 293 49 127 221 190 144 307 114 133 306 247 223 31 191 216 170 136 267 164 249 252 26 224 231 200 285 302 197 166 14 254 195 277 99 193 91 88 179 299 194 10 62 96 203 103 310 229 82 54 111 109 207 276 87 116 161 154 13 115 236 5 234 287 184 3 227 271 220 80 38 159 185 135 186 291 246 41 305 242 253 174 120 67 4 102 286 51 290 280 43 39 284 250 263 131 134 175 275 22 61 59 8 187 84 63 92 101 83 130 57 122 56 72 145 163 181 142 97 35 270 90 126 16 177 47 124 201 21 212 128 266 89 233 32 42 300 269 156 105 214 213 232 295 204 55 112 24 258 218 240 178 78 108 76 241 294 157 206 66 239 139 196 165 237 50 2 257 98 110 268 48 29 304 64 226 132 40 208 199 52 104 86 138 30 292 44 73 155 69 251 27 245 168 202 46 17 215 81 264 75 153 188 37 12 143 85 65 107 106 7 20 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.48 12 0.3 14 0.57 15 0.29 16 0.28 17 0.28 2 -0.68 3 1.47 4 -0.57 5 -0.55 6 -0.55 7 -0.66 8 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 20 hydrophobe 1 21 hydrophobe 1 4 acceptor 6 7 8 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 00007DE600000001 > <PUBCHEM_MMFF94_ENERGY> 13.1885 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10074138 170 17978762908957385570 10090160 65 18411409614205410588 10675989 125 17974273332145554437 108634 29 18339368590293884998 11370993 70 18334573538131933206 12788726 201 17394180150090496962 13032168 30 18202002178803222347 13052359 8 18190741032230178962 14787075 74 18130502037039250808 15375358 24 18334293154240673441 20645477 70 18058729096042758588 22393880 68 18338802182748898215 23559900 14 18050838927703308200 239999 70 18058729083495414918 2871803 45 18341332176036365711 5486654 2 18339079401539780916 59755656 520 18260818346266321070 633830 44 18129109939137922741 7097593 13 17474109795688847130 9709674 26 18123474877906066799 9981440 41 18261107465730983203 > <PUBCHEM_SHAPE_MULTIPOLES> 421.13 10.02 4.6 1.5 4.08 4.52 0.52 -8.52 1.08 1.39 -1.63 0.37 0.68 2.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 765.646 > <PUBCHEM_SHAPE_VOLUME> 271.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008132: Piperophos
