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Showing structure for CHEM030843: 2''-Acetylcosmosiin
73829943 -OEChem-09042108213D 56 59 0 1 0 0 0 0 0999 V2000 -2.4910 -0.3509 -0.9513 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2157 -2.3175 0.4152 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3510 0.7132 1.1623 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2823 1.1409 0.8173 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1139 -1.0607 -2.0581 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8643 1.6496 -3.6321 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2685 -0.0036 0.3024 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4135 -3.0176 2.4653 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5479 4.4769 0.9805 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 3.9846 0.4939 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3984 -3.4925 -0.8966 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1536 -0.1065 0.1389 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8511 0.1453 -1.3428 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0687 -0.9555 0.8143 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3934 0.5859 -1.5496 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6518 -0.4901 0.4628 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0121 0.6994 -3.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0940 1.2227 0.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8483 -3.2469 1.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0242 0.3652 0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8839 2.6001 1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2570 0.8884 0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4647 2.2644 0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3963 3.1263 0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0553 -4.6239 0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8253 2.7890 0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5540 0.4867 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8791 1.7884 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5635 -0.5572 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6734 -0.2665 -0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4066 -1.8342 0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6261 -1.2529 -1.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3593 -2.8206 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4690 -2.5299 -0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1140 -0.6284 0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5223 0.9163 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2161 -0.8569 1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2546 1.5705 -1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9864 -1.2948 0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1009 -0.2615 -3.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9728 1.0313 -3.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0034 1.6345 0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0568 -1.2702 -1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6004 1.7135 -4.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1214 -0.7131 0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7222 3.2631 1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7603 -5.3645 1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4354 -4.7619 -0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1113 -4.7720 0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8866 2.1685 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4752 4.7248 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8203 0.7086 -1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5558 -2.0855 1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4860 -1.0225 -1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2265 -3.8112 0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1311 -4.3126 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 14 1 0 0 0 0 2 19 1 0 0 0 0 3 16 1 0 0 0 0 3 18 1 0 0 0 0 4 12 1 0 0 0 0 4 42 1 0 0 0 0 5 13 1 0 0 0 0 5 43 1 0 0 0 0 6 17 1 0 0 0 0 6 44 1 0 0 0 0 7 22 1 0 0 0 0 7 27 1 0 0 0 0 8 19 2 0 0 0 0 9 24 1 0 0 0 0 9 51 1 0 0 0 0 10 26 2 0 0 0 0 11 34 1 0 0 0 0 11 56 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 25 1 0 0 0 0 20 22 2 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 28 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 50 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 52 1 0 0 0 0 31 33 2 0 0 0 0 31 53 1 0 0 0 0 32 34 2 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 73829943 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 11 228 248 261 159 224 236 190 208 245 230 219 267 254 210 81 13 284 187 183 12 56 195 16 137 202 68 290 283 200 113 170 5 116 181 197 127 207 172 213 129 235 120 94 132 229 71 124 211 73 297 232 155 145 289 168 153 296 79 257 103 95 250 9 6 89 114 42 226 19 252 115 150 217 51 259 140 138 178 21 247 163 234 253 144 271 173 179 268 262 88 61 46 220 57 122 194 275 164 119 241 182 280 231 43 184 117 106 203 40 279 270 161 133 69 7 188 44 24 112 233 209 100 193 175 249 47 104 192 206 87 251 277 146 125 101 186 264 49 147 212 66 141 36 265 48 99 23 258 227 83 167 93 215 196 154 86 171 105 218 201 221 4 131 260 165 55 139 91 10 18 110 287 274 27 62 17 166 37 96 177 199 123 97 3 272 98 244 185 52 266 65 45 243 74 77 50 64 205 53 15 278 169 2 288 292 149 273 136 142 1 180 295 214 239 84 240 76 63 67 85 54 198 237 82 30 28 8 60 70 26 22 143 14 156 134 38 118 225 282 130 59 256 294 39 152 33 255 72 189 242 111 32 263 223 216 158 35 204 20 126 90 109 162 174 285 29 107 128 286 148 25 176 34 293 151 121 102 41 78 222 58 191 108 157 246 80 75 291 160 281 276 31 92 238 269 135 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 46 1 -0.56 10 -0.57 11 -0.53 12 0.28 13 0.28 14 0.28 15 0.28 16 0.56 17 0.28 18 0.08 19 0.66 2 -0.43 20 -0.15 21 -0.15 22 0.08 23 0.09 24 0.08 25 0.06 26 0.47 27 0.05 28 -0.14 29 0.03 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.08 4 -0.68 42 0.4 43 0.4 44 0.4 45 0.15 46 0.15 5 -0.68 50 0.15 51 0.45 52 0.15 53 0.15 54 0.15 55 0.15 56 0.45 6 -0.68 7 -0.16 8 -0.57 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 17 1 1 acceptor 1 10 acceptor 1 11 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 donor 6 1 12 13 14 15 16 rings 6 18 20 21 22 23 24 rings 6 29 30 31 32 33 34 rings 6 7 22 23 26 27 28 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 34 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 24 > <PUBCHEM_CONFORMER_ID> 04668E370000000B > <PUBCHEM_MMFF94_ENERGY> 107.9819 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.349 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17968940765713095749 10622 236 17272826930909404383 10974685 15 17314505040241435634 11135926 11 18127405868684468076 11621639 183 12463303483458235762 117089 54 18267880534605171658 12107183 9 18199493046387832731 12120059 20 18057873827270042326 12166972 35 18260274023306644060 12342043 65 18044668722205176587 12422481 6 16630530592268531308 12623949 98 17762074524262147235 12633046 712 18338518659362995973 12633257 1 15410899586678883776 12760667 363 18271525295333083442 1361 87 18408321073168388718 13690498 29 18040721393730708347 13782708 43 18188206615163287203 14910302 57 18114456872655884495 15392192 29 18199768976287716562 16628084 112 17830736448335335915 17492 89 18269280225538089562 18603816 31 17489012769802921127 19246450 95 17911268051862071113 19301676 85 18339081467504290739 19304144 158 17825096254571030820 21033650 10 17022900120896351340 22393880 68 17967806180322025738 23536364 44 18263917740089828668 23559900 14 18411136965507442640 25019877 29 16892025569807158045 25025965 108 17700112319800357006 32027 91 18412826889199142826 4015057 19 18341884243107128737 46194498 28 17750515259629446404 484985 159 18340782480927617851 5937810 71 7851841826397781414 613672 6 18340750582236528568 6431902 208 18270964544941462198 7970288 3 18340212908219080122 > <PUBCHEM_SHAPE_MULTIPOLES> 635.14 16.2 5.05 2.03 15.63 0.97 1.94 16.09 5.72 1.67 -2.36 -3.68 -0.21 3.62 > <PUBCHEM_SHAPE_SELFOVERLAP> 1387.046 > <PUBCHEM_SHAPE_VOLUME> 340.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM030843: 2''-Acetylcosmosiin
