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Showing structure for CHEM024695: Cubebin
287685 -OEChem-09042103043D 46 50 0 1 0 0 0 0 0999 V2000 -0.0236 2.9577 -0.5921 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0779 2.5148 1.4320 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2694 0.6159 0.7479 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3292 0.4078 -1.0800 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7040 -1.2315 -0.7373 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8138 -0.8995 0.8857 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7245 0.7514 -0.2057 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7961 0.7588 -0.1153 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0392 2.2263 0.0395 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1274 2.0666 -0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4033 -0.2202 0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -0.4458 -0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8185 -0.5214 0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9037 -0.5896 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8528 0.2741 0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9181 0.0364 -0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0587 -1.5963 -0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1727 -1.3507 0.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1314 -0.0407 0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2071 -0.1241 -0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3630 -1.8937 -0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4869 -1.4975 1.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3797 -1.0955 -0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4839 -0.8706 0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2617 -0.1445 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3435 -0.0882 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9897 0.5116 -1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 0.8406 0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9923 2.5315 -0.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2301 1.9465 -1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0418 2.5272 -0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8559 -1.1706 0.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3907 0.1239 1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9441 -1.3703 -0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4471 -0.3942 -1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 2.0481 1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6736 1.1072 1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7156 0.6266 -1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2383 -2.2073 -0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3671 -1.8316 1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5626 -2.7231 -1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7089 -2.0837 2.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9793 -0.5544 0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7933 0.5290 -0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0581 -0.6881 -0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8728 0.7660 0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 9 1 0 0 0 0 2 36 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 20 1 0 0 0 0 4 26 1 0 0 0 0 5 23 1 0 0 0 0 5 25 1 0 0 0 0 6 24 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 38 1 0 0 0 0 17 21 2 0 0 0 0 17 39 1 0 0 0 0 18 22 2 0 0 0 0 18 40 1 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 287685 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 36 306 55 17 203 294 222 202 213 99 258 171 114 79 8 268 262 56 287 259 75 24 109 60 7 261 263 48 86 206 240 78 277 197 93 92 112 173 257 216 54 138 205 102 165 265 139 89 141 221 105 212 282 217 120 12 41 160 254 170 63 95 208 98 236 233 73 4 85 289 71 33 80 303 191 228 43 267 163 295 252 215 108 227 210 204 67 273 44 253 130 94 178 157 122 200 286 278 234 134 224 146 218 156 292 42 285 145 5 237 196 250 14 284 181 25 84 283 9 280 220 177 127 35 90 74 26 225 81 57 15 126 158 275 231 214 147 249 47 296 243 242 135 309 6 101 223 27 260 279 274 37 76 172 244 159 59 96 207 13 179 304 149 302 247 245 229 62 39 20 246 308 241 30 166 195 194 115 65 70 271 97 87 28 269 123 68 111 293 121 46 153 248 29 198 189 45 161 61 77 10 176 1 180 230 281 154 162 49 168 151 251 133 69 264 142 270 117 232 150 188 2 38 64 144 201 211 51 311 184 31 239 32 266 148 190 131 103 53 137 34 155 125 18 136 297 107 129 110 91 256 300 128 174 167 119 152 299 88 298 132 11 238 182 175 290 116 16 186 83 276 113 272 169 199 226 187 58 209 19 72 118 288 305 50 106 219 235 164 66 124 193 183 82 301 192 291 143 140 104 23 310 52 21 255 307 100 22 185 40 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.56 10 0.28 11 0.14 12 0.14 13 -0.14 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.68 20 0.08 21 -0.15 22 -0.15 23 0.08 24 0.08 25 0.56 26 0.56 3 -0.36 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 5 -0.36 6 -0.36 9 0.56 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 1 7 8 9 10 rings 5 3 5 19 23 25 rings 5 4 6 20 24 26 rings 6 13 15 17 19 21 23 rings 6 14 16 18 20 22 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 000463C500000003 > <PUBCHEM_MMFF94_ENERGY> 70.5565 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.255 > <PUBCHEM_SHAPE_FINGERPRINT> 10299344 5 16845573115083666526 11963148 33 18335132112163806370 12107698 1 15482671277418258154 12166972 35 17203323442696063745 12236239 1 16415476073235054255 12516196 113 18412544310004256487 12596602 18 15841259449991975026 12788726 201 18188203195931229545 13402501 40 18408604764163834851 13673619 4 17988646260092047072 13685833 64 18411420613695374003 13914758 101 17346321462902815513 14202776 33 15358248279025500877 14251764 18 16271926021277321151 14617045 38 17967249784937240355 14840074 17 17917709097671165574 14856354 85 15936416650233590499 15183329 4 17022903445580262087 15461852 350 16056589951408832213 15527383 91 18343581875658743161 15537594 2 18411975858330397102 15849732 13 18201718466264582287 16120349 18 18059849614519330209 16994733 274 14779260899734122269 17492 89 18050566249537875878 18006028 8 18343019986498907837 1813 80 18129959913276798724 18608769 82 17313395573613060947 19141452 34 17988356061214144207 20157964 124 12396298149981424138 20238998 120 18409448085388137868 21033648 29 17845918663974359689 21033650 10 16444761415433556838 21236236 1 18342176605699775817 21267235 1 18408888433842089772 21521239 73 13117993405671556376 21521721 280 18201155546766094746 21623969 137 18272091591166781566 21792961 116 18114452367272296302 2215653 11 18335695045078698399 22224240 67 17274816965704818182 23198884 109 14418134006936694327 23559900 14 18260826051242705025 23622692 88 17275103955044691485 2838139 119 12396300369773225486 3004659 81 17748547056310532804 314173 85 18410579474241098185 329604 57 18259989271201268932 335352 9 18187359931712775741 3383291 50 18260553355359028923 345986 75 17631728253611785138 3633792 109 18131627873128050753 4325135 7 18335423474407108388 437815 12 18410011044400192989 5104073 3 18199743645055661546 5265222 85 17386018319983726203 5283156 175 16298099865643646234 5486654 2 18259989279960294202 59755656 215 18260546697320773995 6371380 46 18113613513289131331 8863177 126 17605850324730323707 9663363 56 18408597063244729404 > <PUBCHEM_SHAPE_MULTIPOLES> 499.85 19.32 2.09 1.1 1.86 1.41 -0.11 -7.62 0.14 -0.68 0.01 0.39 -0.04 1.84 > <PUBCHEM_SHAPE_SELFOVERLAP> 1113.708 > <PUBCHEM_SHAPE_VOLUME> 267.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024695: Cubebin
