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Showing structure for CHEM043180: 3-Methoxy-3,8,8,9,9-pentamethyl-2-oxa-7-thia-3,8-disiladecane
87161845 -OEChem-10101914573D 47 46 0 0 0 0 0 0 0999 V2000 1.1869 0.0272 0.3403 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2027 -0.6170 -0.0925 Si 0 0 0 0 0 0 0 0 0 0 0 0 -3.8256 -0.1705 -0.0749 Si 0 0 0 0 0 0 0 0 0 0 0 0 -4.0653 0.6718 1.3570 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4893 0.6916 -1.3531 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3025 0.8812 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7540 0.4666 -0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2873 1.5943 1.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8123 1.8707 -1.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7151 -1.7707 1.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2014 -1.4966 -1.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2194 -1.5102 0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 -1.2821 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9867 -0.4409 -0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6181 -1.8747 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8820 0.9701 -1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5506 1.9892 1.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8119 1.4236 -2.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8020 2.2457 -1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4706 2.7473 -1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6508 0.9475 2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2884 1.9492 1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9412 2.4750 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1666 -0.2212 0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8340 -0.0176 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4106 1.3450 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8238 -0.8535 -2.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2101 -1.8183 -2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5710 -2.3906 -1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6174 -1.2989 2.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0995 -2.6755 1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7565 -2.0840 1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3207 -2.0250 -0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6331 -2.1653 1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7423 -2.2671 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3714 -0.8156 1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5265 0.5487 -0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8744 -0.9258 -1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2048 -2.4320 0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6981 -1.7857 0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4422 -2.4498 -0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9645 2.6582 0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4562 1.9917 1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4681 0.0476 -1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1812 1.5409 -0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1010 1.5784 -2.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8462 2.3722 2.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 17 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 87161845 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 256 22 179 123 76 33 208 181 30 161 25 140 129 4 236 143 238 207 108 188 220 52 109 115 81 141 191 50 157 227 170 102 260 45 113 162 131 95 303 264 248 160 183 21 251 305 42 100 291 285 295 16 17 73 146 153 5 148 193 82 117 152 195 69 283 24 287 242 111 55 206 210 98 99 54 277 93 246 203 310 159 53 196 216 67 194 265 151 266 284 126 49 150 247 97 71 202 60 59 268 167 125 106 35 11 223 218 9 103 19 307 105 86 107 62 2 32 26 13 6 92 23 234 182 230 41 209 154 110 34 48 278 84 217 276 163 28 290 224 65 212 213 15 173 254 136 147 89 20 274 312 270 272 56 144 225 184 64 304 57 296 259 279 75 142 68 180 36 201 205 38 293 275 204 39 232 58 127 70 37 253 187 239 90 8 10 91 262 258 47 189 121 221 177 114 178 40 245 222 44 135 164 166 192 249 165 104 94 233 88 101 252 269 263 85 77 235 31 116 244 298 87 243 198 313 267 61 79 219 43 231 12 174 214 190 112 46 197 288 306 7 156 228 128 124 132 261 3 138 72 51 186 297 137 171 241 294 309 311 133 158 168 130 226 119 96 122 282 308 66 27 175 29 18 215 229 149 255 185 172 257 211 176 200 280 74 286 314 289 302 83 63 281 199 250 299 169 118 155 292 80 271 78 273 14 145 134 237 139 300 301 120 240 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.56 10 -0.08 11 -0.08 12 0.23 14 -0.08 15 -0.08 16 0.28 17 0.28 2 0.57 3 0.76 4 -0.58 5 -0.58 6 -0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 4 6 7 8 9 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0531FBF500000001 > <PUBCHEM_MMFF94_ENERGY> 24.2758 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 10014705 185 18186799184602992111 10498660 4 18334292063482387125 10670039 82 18272939297552134816 12616999 72 17846786221656668542 12916748 109 18342465841550294387 13551218 46 8214146283099162841 13583140 156 17604157007433866363 13675066 3 16805324383514982602 14123255 352 18261109673328302991 14251764 38 18411143540796858909 14341114 176 12973877092277059422 15183329 4 18411985720186666654 15239154 128 18186804668727550895 17834072 33 18410290349922618415 17844677 252 18186241714642660263 18186145 218 18335146362431705646 20645477 56 17603584144638039486 20645477 70 18059868242156808334 21315763 76 18408598180100289460 22289505 5 18410571786798388180 23402539 116 18260541251307043454 23402655 69 18201721756130376862 235170 7 15769781229841452145 23557571 272 18265061395380916670 23559900 14 18342747286773801638 23596394 208 14189302525908969188 2916195 48 18261105330910709752 3060560 45 17560804368616914614 351380 3 9727636115489636637 474 4 18260834821275558794 5104073 3 18259702289765430979 5281201 14 17917722261983200174 5924683 9 13046237112569689609 633830 44 18270411485754274475 90127 26 17240484680345365099 960060 61 16415481558150826022 > <PUBCHEM_SHAPE_MULTIPOLES> 378.39 14.67 2.11 1.52 5.95 0.12 0.11 4.3 2.54 -0.33 -0.3 0.16 0.29 -0.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 662.159 > <PUBCHEM_SHAPE_VOLUME> 251.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043180: 3-Methoxy-3,8,8,9,9-pentamethyl-2-oxa-7-thia-3,8-disiladecane
