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Showing structure for T3D1030: Cycloprothrin
16722131 -OEChem-10171906203D 47 50 0 1 0 0 0 0 0999 V2000 2.3231 1.9788 2.3225 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7668 -0.3258 3.2311 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3834 -1.4252 0.4159 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2349 -2.8096 0.4762 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7728 0.8979 -0.9685 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3838 -3.5787 -2.2145 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4779 -0.5083 0.9680 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1081 0.2277 2.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3447 -0.6216 2.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0268 0.2370 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7010 -1.7160 0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2916 -0.0785 -0.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2761 1.2497 -0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 0.6186 -1.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7903 1.9469 -1.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4460 -2.5331 0.0519 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0551 1.6314 -2.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8828 -2.0726 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0162 -3.1164 -1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1587 -0.7872 -0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8956 -2.9449 0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4850 -0.3622 -0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2220 -2.5200 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5166 -1.2286 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0172 1.9391 -0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7585 1.9788 0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5415 2.9128 -1.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9983 3.0281 1.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7812 3.9622 -0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5096 4.0196 0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3482 -1.5555 2.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3080 -0.1230 2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8865 -0.8696 -0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2791 1.4938 -0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7899 0.3717 -2.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2033 2.7317 -2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3676 -3.2753 0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4548 2.1730 -3.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3532 -0.1292 -0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6771 -3.9529 0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0254 -3.1945 0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5518 -0.9030 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1464 1.2318 1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7516 2.8688 -2.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7895 3.0750 2.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3999 4.7339 -1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9174 4.8363 0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 8 1 0 0 0 0 3 11 1 0 0 0 0 3 16 1 0 0 0 0 4 11 2 0 0 0 0 5 22 1 0 0 0 0 5 25 1 0 0 0 0 6 19 3 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 2 0 0 0 0 13 34 1 0 0 0 0 14 17 2 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 43 1 0 0 0 0 27 29 2 0 0 0 0 27 44 1 0 0 0 0 28 30 2 0 0 0 0 28 45 1 0 0 0 0 29 30 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 16722131 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 162 194 74 184 224 154 261 211 235 104 96 243 148 85 91 307 309 114 76 26 175 228 9 275 186 240 213 37 156 137 204 70 293 59 212 209 123 170 266 182 65 291 35 38 77 44 234 214 314 138 109 177 316 13 5 140 32 33 206 69 287 84 45 56 49 313 302 159 97 71 73 155 208 31 229 19 236 17 244 54 189 145 296 220 320 276 51 191 94 241 106 173 127 101 180 308 232 218 270 290 133 129 27 196 7 258 112 188 121 46 79 227 202 78 254 110 264 25 169 317 95 183 22 150 12 166 60 68 181 10 187 136 99 18 223 125 278 252 273 88 16 117 226 53 4 318 207 233 119 144 230 295 15 274 297 108 304 165 246 256 50 251 239 310 178 200 36 167 289 116 203 161 34 225 52 139 305 268 105 249 14 201 190 172 301 111 259 253 2 300 195 90 21 315 63 147 58 257 260 98 102 231 262 285 277 122 124 216 42 152 24 321 146 142 280 176 298 174 62 6 132 149 319 28 160 64 47 263 100 219 89 30 39 153 72 164 87 247 245 238 281 199 115 67 135 168 205 126 83 299 151 158 57 118 66 294 322 41 248 292 3 267 130 131 306 185 75 103 134 93 143 242 286 269 43 61 193 113 92 163 312 81 282 210 107 23 250 215 40 284 120 171 303 55 217 222 141 192 237 157 311 128 197 221 20 29 288 265 86 11 255 279 48 82 80 272 198 271 283 179 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 46 1 -0.23 10 -0.03 11 0.72 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.62 17 -0.15 18 -0.14 19 0.36 2 -0.23 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.43 30 -0.15 31 0.1 32 0.1 33 0.15 34 0.15 35 0.15 36 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.17 6 -0.56 7 0.03 8 0.45 9 -0.2 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 4 acceptor 1 5 acceptor 1 6 acceptor 6 10 12 13 14 15 17 rings 6 18 20 21 22 23 24 rings 6 25 26 27 28 29 30 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00FF28D300000001 > <PUBCHEM_MMFF94_ENERGY> 87.2153 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.448 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18337388352492328269 10670039 82 18410299107656042238 11434127 23 18201722800103589892 12553582 1 18265047110704318263 12788726 201 18260546745018543043 13009979 54 18188475922439230074 13122387 1 16827550715018430953 13726171 33 18337685190647139673 14114207 22 15311742595686490089 14251757 17 17847066592826602320 14363568 33 17759540145743485369 14713325 29 18265077827925700166 14955137 171 17907322166607532691 15001296 14 18187651348463350933 15297060 5 18271541822230452089 15664445 248 16685682443489819198 17921350 177 16593922172064388548 19315092 285 16082468133661333035 19319366 153 17606960865343381274 19930381 70 15454821047682497510 20715895 44 17681529469699826205 20764821 26 18200013106439418609 21857420 4 15545405279267498415 22749437 52 18122607367547915257 22907989 373 18410290298741551373 23536364 44 17559134098405572846 23559900 14 18264475222671486987 3493558 16 18194976140762303238 35225 105 18198314352062855652 469060 322 18337401534137311683 5080951 261 14186234764398745702 5895379 119 18335134251035205784 6287921 2 17979360759298199325 > <PUBCHEM_SHAPE_MULTIPOLES> 598.54 8.35 5.03 2.48 0.92 1.77 1.13 0.34 -2.78 -4.41 -1.07 2.99 0.51 -0.81 > <PUBCHEM_SHAPE_SELFOVERLAP> 1292.802 > <PUBCHEM_SHAPE_VOLUME> 326.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1030: Cycloprothrin
