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Showing structure for BMDB0012310 (2-Methyl-1-hydroxybutyl-ThPP)
23724627 -OEChem-09042100303D 61 62 0 1 0 0 0 0 0999 V2000 0.7980 2.5609 -0.0794 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3646 0.6612 0.5844 P 0 0 2 0 0 0 0 0 0 0 0 0 -3.1639 0.2583 -2.0708 P 0 0 0 0 0 0 0 0 0 0 0 0 2.3984 0.6317 -2.0294 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0176 1.2884 1.2192 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2083 0.8855 -1.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5306 1.7055 0.9931 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6395 -0.7602 0.9815 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 -1.3103 -2.0949 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7105 0.8055 -3.4899 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7223 0.5572 -1.7822 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3370 0.4507 1.1616 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2264 -4.2771 0.3559 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2543 -2.7234 -0.7399 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8348 -3.4981 1.9149 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9882 1.9758 -0.7631 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9170 0.8552 -0.7160 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7317 1.1774 0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1650 1.5885 -1.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2332 0.9576 1.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2039 2.1350 1.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 -0.7770 1.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4779 2.2956 0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3389 3.0004 1.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2546 2.6488 -1.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3061 0.2145 2.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3683 -1.9379 0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6501 2.6285 0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7793 -3.2331 1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3442 -1.7272 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 -3.9552 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4072 -5.0831 -1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5439 2.8874 -1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4076 -0.0792 -0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6141 0.6481 -1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7837 1.4056 -2.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8877 -0.9274 2.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0663 -0.7231 1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1754 3.1386 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9879 1.4327 1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6593 2.5809 1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1106 4.0539 1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4979 2.9276 2.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9766 2.3754 -2.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8342 3.6256 -2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8079 2.7416 -0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5489 -0.8207 2.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2338 0.6652 3.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3965 0.2232 3.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0501 1.4766 -2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4464 3.3010 1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5381 2.7385 -0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0848 -0.7656 -0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1029 -4.4692 2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5556 -2.7997 2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3378 -4.7664 -1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 -5.4525 -2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6407 -5.9028 -0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9096 1.6632 1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9949 -1.9300 -2.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1872 0.6288 -4.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 21 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 2 0 0 0 0 4 17 1 0 0 0 0 4 50 1 0 0 0 0 5 28 1 0 0 0 0 7 59 1 0 0 0 0 9 60 1 0 0 0 0 10 61 1 0 0 0 0 12 18 2 0 0 0 0 12 20 1 0 0 0 0 12 22 1 0 0 0 0 13 29 2 0 0 0 0 13 31 1 0 0 0 0 14 30 1 0 0 0 0 14 31 2 0 0 0 0 15 29 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 23 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 19 25 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 26 1 0 0 0 0 21 24 1 0 0 0 0 22 27 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 28 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 M CHG 1 12 1 M END > <PUBCHEM_COMPOUND_CID> 23724627 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 214 174 162 31 112 234 210 164 70 184 54 195 29 255 241 42 249 228 35 82 200 141 216 60 219 130 171 58 73 64 65 191 158 208 213 239 17 194 238 131 111 149 165 14 254 203 173 230 26 86 177 148 139 116 104 63 154 188 45 101 222 196 97 199 237 160 10 182 56 38 90 209 170 50 96 88 229 240 193 185 218 43 127 192 75 226 85 76 119 186 137 25 68 212 48 74 225 181 83 144 52 11 205 232 53 248 46 123 172 47 176 69 92 163 201 9 72 128 197 117 98 236 183 33 169 108 178 49 202 124 175 132 166 77 129 34 247 143 244 57 252 84 179 110 140 151 16 138 120 107 221 251 114 161 78 223 133 121 44 204 71 20 23 12 206 211 91 109 15 159 115 103 61 243 62 207 136 250 4 235 51 105 6 59 146 126 125 233 99 231 94 168 155 66 39 80 246 253 189 147 227 89 153 245 145 3 30 36 190 8 27 41 217 242 81 100 215 28 55 93 7 224 150 32 135 198 102 113 22 106 157 134 152 2 122 118 18 1 167 187 19 24 13 87 156 220 40 95 67 142 37 79 21 180 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 35 1 -0.08 10 -0.77 11 -0.7 12 -0.18 13 -0.62 14 -0.62 15 -0.9 17 0.46 18 0.19 2 1.51 20 0.15 21 -0.14 22 0.66 24 0.18 26 0.18 27 -0.14 28 0.28 29 0.41 3 1.51 30 0.16 31 0.48 32 0.14 4 -0.68 5 -0.55 50 0.4 53 0.15 54 0.4 55 0.4 59 0.5 6 -0.54 60 0.5 61 0.5 7 -0.77 8 -0.7 9 -0.77 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 15 1 10 acceptor 1 11 acceptor 1 15 donor 1 23 hydrophobe 1 25 hydrophobe 1 4 acceptor 1 4 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 13 14 31 cation 3 13 15 29 cation 4 3 9 10 11 anion 5 1 12 18 20 21 rings 6 13 14 27 29 30 31 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 3 > <PUBCHEM_CONFORMER_ID> 016A025300000005 > <PUBCHEM_MMFF94_ENERGY> 18.4805 > <PUBCHEM_FEATURE_SELFOVERLAP> 76.304 > <PUBCHEM_SHAPE_FINGERPRINT> 10369192 42 17968675911363411661 10764073 3 13191988292111637176 11135926 11 18336267860018474393 11477941 20 17041782893976136990 11488393 25 17896032149063001658 11578080 2 15576711292046215214 12156800 1 17468523551166294743 12422481 6 17460562954142872984 133893 2 17897459289365153664 13911987 19 18188505682152378092 14114206 34 18059846290568474013 19311894 1 18127973211787611542 19319366 153 18272091565554668101 20739085 24 17979057302858677114 21344244 181 17986137208500599542 23419403 2 17242462611922803262 27425 322 17984737529909115000 3493558 16 12037169176316249364 404807 78 17753613744180422875 46194498 28 17897149240039640181 469060 322 17616790160252232386 550186 7 16588021321023360516 59444896 2 18115568462111700786 59755656 520 18337401538416603868 6823239 73 15769764750231032185 > <PUBCHEM_SHAPE_MULTIPOLES> 603.21 9.35 5.53 2.65 1.99 8.84 0.9 -9.1 5.13 1.47 -0.47 -1.08 -0.43 -2.73 > <PUBCHEM_SHAPE_SELFOVERLAP> 1201.728 > <PUBCHEM_SHAPE_VOLUME> 361.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0012310 (2-Methyl-1-hydroxybutyl-ThPP)
