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Showing structure for BMDB0096213 (5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate)
124202100 -OEChem-10201915493D 36 37 0 1 0 0 0 0 0999 V2000 -4.2147 -1.6206 0.6500 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6625 -0.2971 0.5725 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4298 -0.9334 1.8906 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4290 0.5456 -1.0382 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3565 3.7615 1.1611 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1679 2.7960 0.5551 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8445 -1.3429 -0.9183 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8046 -1.9760 0.5852 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0727 -0.3780 1.3852 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5159 -2.8175 1.0798 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9329 -0.8955 -0.5076 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9216 -1.8429 -1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4345 0.1816 -1.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7197 -2.3246 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2089 0.8782 -0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6842 -1.1289 0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0610 0.3891 -1.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3445 2.0117 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1950 1.0334 -0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2104 2.6562 0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0593 2.1670 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5409 -0.8628 -1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0972 -1.4591 -0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5852 -1.3052 -1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4419 -2.6533 -1.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1873 -0.2560 -2.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2176 0.9278 -1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7445 -2.5774 -0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2353 -3.1672 0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1346 -0.4788 -1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3347 2.3918 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8120 -1.4389 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3910 -1.0656 -2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3044 3.9523 1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8806 3.5578 1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2273 -2.1787 1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 1 10 2 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 16 2 0 0 0 0 4 19 1 0 0 0 0 4 22 1 0 0 0 0 5 20 1 0 0 0 0 5 34 1 0 0 0 0 6 21 1 0 0 0 0 6 35 1 0 0 0 0 7 22 1 0 0 0 0 8 36 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 17 19 2 0 0 0 0 17 30 1 0 0 0 0 18 20 1 0 0 0 0 18 31 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 124202100 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 216 161 79 186 265 174 124 223 99 211 48 163 23 247 169 78 156 159 129 127 153 173 181 58 204 251 8 202 56 134 207 77 145 178 106 252 240 237 238 6 149 75 266 66 37 59 210 102 199 213 256 209 67 118 226 268 89 3 212 227 192 193 25 114 255 88 258 218 203 222 21 84 230 208 69 97 148 13 63 154 242 74 14 45 234 72 53 215 144 147 138 76 112 115 50 70 229 182 65 96 98 243 7 244 200 116 32 101 271 189 28 158 220 253 27 120 225 221 146 95 250 123 155 188 177 172 143 201 245 249 198 57 64 254 180 185 136 103 157 108 257 219 110 55 4 135 60 39 184 80 91 26 228 111 105 43 233 197 42 47 205 119 40 130 270 94 12 236 117 128 246 54 141 83 126 137 82 15 16 121 11 217 162 17 160 18 51 241 152 68 104 140 183 164 171 61 166 122 165 93 175 267 235 131 62 263 179 86 151 248 260 232 19 24 196 142 2 224 29 31 269 44 92 262 150 206 85 71 81 46 167 73 9 33 187 5 133 20 194 35 113 10 176 109 90 168 264 87 191 107 36 195 190 52 41 259 261 125 214 132 30 38 100 231 170 22 34 239 49 139 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 1.67 10 -0.65 11 0.28 13 0.14 14 0.06 15 -0.14 16 0.66 17 -0.15 18 -0.15 19 0.08 2 -0.43 20 0.08 21 0.08 22 0.56 3 -0.57 30 0.15 31 0.15 34 0.45 35 0.45 36 0.5 4 -0.36 5 -0.53 6 -0.53 7 -0.46 8 -0.68 9 -0.65 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 10 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion 5 2 11 12 14 16 rings 6 15 17 18 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 36 > <PUBCHEM_CONFORMER_ID> 07672C7400000001 > <PUBCHEM_MMFF94_ENERGY> 46.1275 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.81 > <PUBCHEM_SHAPE_FINGERPRINT> 11370993 144 16772675391019430030 11552529 35 15265620046181344478 11796584 16 17822279185146264335 12363563 72 18410017636673806654 12553582 1 18201725080102683918 12633257 1 18270411602050961119 12788726 201 18337688459222006358 12824470 246 18113899325613033644 13103583 49 18199489764927517547 13140716 1 18272093742771524556 13533116 47 18194973074609379571 13544653 18 18411412921308564558 14178342 30 18195530281732129262 1420 369 18334297556619315518 14251751 18 17821721749725135642 14844126 61 18198610056250334855 14848178 5 18113614582061124882 15042514 8 18196945374397905477 15163728 17 10087642615034489184 17134986 127 8646774391475679460 18186145 218 11963685361331064708 193927 3 18259708886745591126 20403669 9 18260832613520632319 20567600 70 18261670475940722154 21049683 118 16905499552245335360 21344244 78 17560528421025776499 21421861 104 18341620381327497380 21864079 5 12246808570365123994 22907989 373 10738159878047247297 2838139 119 10663822940375588634 3057174 1 11025787704389138985 316301 35 17899137384627802051 3421961 26 18267588086038831521 392239 28 18198881756677922338 394222 165 17056123174710296985 5104073 3 18057030325715545194 9841814 1 18200041770734569524 > <PUBCHEM_SHAPE_MULTIPOLES> 403.78 10.82 3.58 1.47 0.44 2.08 0.09 -12.3 4.06 -1.68 1.31 0.5 -0.23 0.38 > <PUBCHEM_SHAPE_SELFOVERLAP> 838.298 > <PUBCHEM_SHAPE_VOLUME> 231.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0096213 (5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate)
