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Showing structure for BMDB0006328 (D-Tagatose 1-phosphate)
6101730 -OEChem-09032121153D 29 28 0 1 0 0 0 0 0999 V2000 -4.0049 -0.5369 -0.0009 P 0 0 0 0 0 0 0 0 0 0 0 0 1.3749 -1.1861 0.6593 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5296 2.2540 -0.5674 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2903 -0.6804 -1.4334 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7334 0.4076 0.3427 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5382 -0.9812 0.1795 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7135 2.0362 0.9499 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4597 -2.0321 0.2859 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0813 -0.4721 -1.6149 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2752 -0.1699 0.7089 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9278 0.1048 0.4200 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9610 0.9596 -0.4137 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3485 -0.0518 -0.1534 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4418 1.1230 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2363 -0.9061 0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4967 0.1314 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0218 0.5875 1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8472 0.5352 -1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8146 0.9276 -0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3175 -0.4688 1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8673 -1.9334 0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6057 0.2191 -1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1689 -0.8762 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7944 -1.5496 1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6745 2.6255 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8360 -1.5333 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0813 -1.5230 0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0831 -2.7862 0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8373 -0.8985 -2.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 11 1 0 0 0 0 2 24 1 0 0 0 0 3 12 1 0 0 0 0 3 25 1 0 0 0 0 4 13 1 0 0 0 0 4 26 1 0 0 0 0 5 16 1 0 0 0 0 6 15 1 0 0 0 0 6 27 1 0 0 0 0 7 14 2 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6101730 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 144 60 50 237 41 172 29 156 251 36 97 143 22 44 38 243 136 242 178 69 116 9 90 3 130 181 155 170 1 74 48 173 134 15 197 150 26 244 76 168 112 222 105 180 8 78 213 104 151 137 138 163 13 39 79 14 152 40 210 233 214 66 4 229 16 223 235 131 94 216 159 167 101 165 232 175 118 245 115 6 208 162 23 204 21 164 122 253 189 240 199 145 211 194 166 227 20 191 17 188 11 107 106 71 157 5 196 121 96 149 176 58 80 102 43 65 246 72 207 169 153 10 18 111 239 49 67 35 87 51 73 247 125 177 83 182 226 126 129 110 46 123 33 52 132 206 61 12 28 19 234 248 64 140 179 192 119 224 124 220 148 113 45 219 100 82 56 135 205 34 230 109 103 47 198 139 27 249 127 218 37 133 88 187 190 120 93 42 252 200 160 32 85 225 217 146 62 55 53 128 108 184 228 98 30 68 25 114 250 54 75 59 92 161 185 99 142 202 89 7 91 201 70 195 158 84 117 147 86 141 203 186 81 236 77 95 31 193 24 231 215 212 154 221 57 183 171 63 238 174 209 241 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 1.51 10 -0.7 11 0.28 12 0.34 13 0.28 14 0.45 15 0.28 16 0.34 2 -0.68 24 0.4 25 0.4 26 0.4 27 0.4 28 0.5 29 0.5 3 -0.68 4 -0.68 5 -0.55 6 -0.68 7 -0.57 8 -0.77 9 -0.77 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 10 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 10 > <PUBCHEM_CONFORMER_ID> 005D1AE200000002 > <PUBCHEM_MMFF94_ENERGY> -7.8108 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.034 > <PUBCHEM_SHAPE_FINGERPRINT> 100836 57 10303807709668255890 10803635 8 17530954766083728035 11046707 91 18411416194010346802 11543360 7 16153717564813972319 11806522 49 18408886248215523448 12251169 10 15769769169609831496 12596602 18 14476952402655201742 13690532 89 18334012787386357866 14123255 352 10952054437613920323 14123255 52 9367342635062379184 14252887 29 17775289339788478198 17834072 8 18334006165232810741 18186145 218 17968371346932070097 193927 3 18340498823621775239 19433438 38 17168137910607501343 200 152 18333448716367448520 20279233 1 15267070259253089437 20281475 54 18339643468448137877 20432913 95 17203892963395812839 20645477 70 18338799026200928431 20671657 53 18260269654718508492 20871998 22 18201446822256878956 221490 88 17970354916941848642 23402539 116 18410570644094266706 23402655 69 15357967924170168278 23557571 272 17988365858377346448 23559900 14 18335698394915825528 314173 85 18060706073926570433 351380 3 18409165502240649922 4047638 21 12324246070291282956 42 15 17489870435974392005 449060 23 18271251529843794196 5104073 3 18200039576734028627 > <PUBCHEM_SHAPE_MULTIPOLES> 280.3 10.4 1.68 1.01 1.5 0.51 0.28 -5.49 -0.1 -0.04 -0.17 0.17 -0.04 -0.35 > <PUBCHEM_SHAPE_SELFOVERLAP> 526.11 > <PUBCHEM_SHAPE_VOLUME> 174.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0006328 (D-Tagatose 1-phosphate)
