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Showing structure for BMDB0109729 (Glucoheptonic acid)
101713 -OEChem-10081900253D 29 28 0 1 0 0 0 0 0999 V2000 0.3446 -0.8759 1.6816 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5414 1.5557 0.7937 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0218 0.6607 -1.3597 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9309 -1.6147 -0.4138 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2986 -1.7023 -0.4738 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2829 0.7932 -1.2300 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6104 1.3866 0.7289 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3404 -0.0477 -0.8758 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3177 -0.4801 0.3101 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5892 0.3532 0.0307 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9993 0.2766 0.0164 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8863 -0.4174 0.3622 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2726 -0.5277 0.3262 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1715 0.3805 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5212 0.2594 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3605 -1.3863 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6034 0.6258 -1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0233 1.1929 0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8766 -0.7073 1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3349 -0.8293 1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0512 -0.2303 0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2036 1.2731 0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3011 -1.5934 1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9065 2.1539 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7364 1.3089 -1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7324 -2.1017 -0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1561 -1.4384 -1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2235 -0.0046 -1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4076 1.9127 0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 23 1 0 0 0 0 2 10 1 0 0 0 0 2 24 1 0 0 0 0 3 11 1 0 0 0 0 3 25 1 0 0 0 0 4 12 1 0 0 0 0 4 26 1 0 0 0 0 5 13 1 0 0 0 0 5 27 1 0 0 0 0 6 14 1 0 0 0 0 6 28 1 0 0 0 0 7 15 1 0 0 0 0 7 29 1 0 0 0 0 8 15 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 101713 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 220 222 113 260 16 200 190 279 7 33 32 277 132 81 194 112 205 181 13 234 111 171 187 208 42 213 62 237 238 23 217 147 239 30 253 168 247 39 256 269 127 28 167 175 267 73 6 27 131 41 115 128 229 176 18 51 225 192 178 106 261 248 80 242 206 84 3 185 20 209 150 91 130 223 227 274 92 63 273 86 56 235 1 207 87 149 172 245 155 114 276 151 31 157 126 179 70 164 166 11 160 142 255 170 243 143 5 22 144 40 95 232 219 173 66 120 69 71 12 244 233 8 165 122 77 214 268 119 103 109 197 210 257 135 17 107 262 21 278 105 85 100 134 241 93 251 275 99 65 24 118 231 218 272 35 250 125 254 193 36 48 46 258 215 55 137 139 74 152 240 216 129 263 9 230 156 124 212 117 50 14 83 145 140 108 44 158 169 101 265 98 47 68 88 38 204 79 53 153 162 236 116 138 195 180 96 224 121 49 76 136 97 271 60 202 203 78 67 34 246 45 249 177 90 226 94 188 58 221 146 61 270 182 161 198 4 29 89 163 211 19 59 54 133 252 186 174 196 259 154 141 25 82 199 102 264 266 10 57 26 148 52 189 110 104 37 201 228 15 64 184 183 43 75 159 72 191 123 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.68 10 0.28 11 0.28 12 0.28 13 0.34 14 0.28 15 0.66 2 -0.68 23 0.4 24 0.4 25 0.4 26 0.4 27 0.4 28 0.4 29 0.5 3 -0.68 4 -0.68 5 -0.68 6 -0.68 7 -0.65 8 -0.57 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 15 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 3 7 8 15 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00018D5100000002 > <PUBCHEM_MMFF94_ENERGY> 29.0837 > <PUBCHEM_FEATURE_SELFOVERLAP> 76.214 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 12175618490673872770 10751810 167 18131077042854946276 11132069 177 17749105608122464740 11471102 20 18411416211559519952 12346645 44 18040433252816437585 124424 183 15985101903359714459 12500047 106 18343298184510556207 12616999 72 18343025484679545678 12932764 1 17968360299980636347 13214271 11 16805041826670457627 13675066 3 13623524684499923272 13690532 89 13614520770594574389 14144814 61 18272932704476193931 14943859 89 17603586339418750586 14993402 34 17704359883314099108 15309172 13 16805325483174011555 15775835 57 18114178635731210658 17834072 33 18340201990042253519 18186145 218 17895196571660166586 190213 19 18113339699969560995 20279233 1 18202845465551215874 20281475 54 18409163311923249910 20645477 70 18341332184922348926 21119208 17 17918275363428827476 22485316 2 18272647956908593790 23402539 116 17603578664802828966 23402655 69 18408324389046469948 4047638 21 17168147853926114588 58051976 100 17988074603812694751 633830 44 17822013077493960330 93112 12 18201153351378423099 > <PUBCHEM_SHAPE_MULTIPOLES> 261.74 8.05 1.3 1.07 0.49 0.16 -0.03 -1.19 1.58 0.05 -0.05 0.07 -0.05 -0.3 > <PUBCHEM_SHAPE_SELFOVERLAP> 506.688 > <PUBCHEM_SHAPE_VOLUME> 157.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0109729 (Glucoheptonic acid)
