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Showing structure for CDB005022 (Kinetin-9-N-glucoside)
11545314 -OEChem-12282219293D 46 49 0 1 0 0 0 0 0999 V2000 3.1328 -0.8856 0.5730 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6778 2.4383 -0.9220 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2546 2.6437 0.3887 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6580 0.0777 0.3337 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2682 -3.3717 0.8139 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9959 1.1034 0.6294 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1013 0.1311 0.0341 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7976 0.3420 1.1734 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 -0.5014 -2.1395 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4958 -0.1475 -0.1401 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2143 -0.6161 -2.1062 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1855 1.4979 0.0236 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7072 1.4252 -0.1177 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5449 0.1304 -0.2414 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2818 0.2431 0.6649 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5301 -1.0476 0.3256 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0114 -2.2212 1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1039 -0.1582 -0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5152 0.4245 1.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0684 -0.0212 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2595 -0.2644 -0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9938 -0.7112 -2.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7516 -0.3859 -0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9129 -0.1436 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9103 -0.9488 0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6967 -0.1360 1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0993 1.1029 1.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9346 1.8738 1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0037 1.3677 -1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6575 -0.1502 -1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2246 0.4553 1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6658 -1.3151 -0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8369 -2.0307 2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0742 -2.4250 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8977 2.1179 -1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8617 3.3731 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7174 -0.1145 -0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0850 0.6849 2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5874 -4.1043 1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4751 0.1148 0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9954 -0.9946 -3.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7946 -1.4194 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8621 0.2740 -1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0700 -1.9879 0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5876 -0.4178 1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3232 2.0395 1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 35 1 0 0 0 0 3 13 1 0 0 0 0 3 36 1 0 0 0 0 4 15 1 0 0 0 0 4 37 1 0 0 0 0 5 17 1 0 0 0 0 5 39 1 0 0 0 0 6 24 1 0 0 0 0 6 27 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 19 2 0 0 0 0 8 20 1 0 0 0 0 9 18 2 0 0 0 0 9 22 1 0 0 0 0 10 21 1 0 0 0 0 10 23 1 0 0 0 0 10 40 1 0 0 0 0 11 21 1 0 0 0 0 11 22 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11545314 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 212 148 49 222 156 73 85 233 103 68 39 38 150 169 41 32 182 131 194 216 46 183 168 75 223 5 196 25 62 172 4 176 195 54 215 77 146 186 2 42 162 84 37 56 224 19 116 152 119 105 231 121 115 20 227 217 120 236 155 3 122 141 31 18 204 65 173 50 207 30 59 199 48 107 232 63 70 43 139 101 28 151 60 213 178 72 106 160 192 191 136 209 94 23 235 87 93 45 161 208 36 153 129 14 157 33 133 205 88 193 211 74 26 34 201 44 109 114 184 125 52 17 66 163 53 81 226 47 27 89 170 230 82 130 67 96 198 221 13 167 21 111 10 203 24 135 92 22 9 113 175 177 143 138 83 234 219 218 69 200 12 225 127 86 80 100 40 29 108 15 220 179 189 124 35 117 197 16 91 79 202 187 149 78 228 166 164 11 51 137 188 165 190 145 6 8 97 55 210 64 185 104 57 159 206 102 144 90 174 147 98 71 142 126 158 214 7 229 128 95 110 171 132 154 181 118 76 123 58 61 112 99 134 180 140 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 37 1 -0.56 10 -0.87 11 -0.62 12 0.28 13 0.28 14 0.54 15 0.28 16 0.28 17 0.28 18 0.11 19 0.04 2 -0.68 20 0.23 21 0.41 22 0.47 23 0.55 24 -0.04 25 -0.15 26 -0.15 27 -0.01 3 -0.68 35 0.4 36 0.4 37 0.4 38 0.15 39 0.4 4 -0.68 40 0.4 41 0.15 44 0.15 45 0.15 46 0.15 5 -0.68 6 -0.28 7 0.05 8 -0.57 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 19 1 1 acceptor 1 10 cation 1 10 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 3 7 8 19 cation 3 7 9 18 cation 3 9 11 22 cation 5 6 24 25 26 27 rings 5 7 8 18 19 20 rings 6 1 12 13 14 15 16 rings 6 9 11 18 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 3 > <PUBCHEM_CONFORMER_ID> 00B02AE200000001 > <PUBCHEM_MMFF94_ENERGY> 55.4137 > <PUBCHEM_FEATURE_SELFOVERLAP> 97.045 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17917998295953790875 10076449 9 17313108510619977682 10554248 39 17917423186494463205 10906281 52 17346053237578478851 11719270 70 17203332170069875303 11963148 33 14273732988777365337 12236239 1 18059852909017423212 12596602 18 18335140891270897825 12730499 353 17749384871834667898 13533116 47 18334858294891153610 13673619 4 17531247201874942126 13782708 43 17023174981770775451 13785724 45 17912370823043508742 14251764 18 18060136566275324519 14294032 229 17132110222144189957 14341114 176 18260266347931099261 14849402 71 18190469444511517397 15142383 8 18342170038314822705 15183329 4 17632573864548800545 15238133 3 17346594196634745311 1601671 61 17275389807104857501 173720 79 17846781780380584617 20505436 4 18129942412081379846 20554085 129 15410892937890577398 21150785 3 11818998486779293651 21267235 1 18408604730684427878 21792964 463 18190484759811377149 220451 1 18412260661869371199 2303208 19 17168140109868192263 23081809 10 17988916795528481751 23522609 53 18130518534341405537 23536379 177 18410293605955871265 23569943 247 16879620476169483643 3009799 131 13542467566345538963 312425 54 18113623391629691675 3411729 13 17632304432623588815 34797466 226 16443072698849225638 3663271 9 18411702110600654179 4072396 5 17274821324758792439 4073 2 18115592689236389562 4340502 62 18334296478418967938 46194498 28 17022901242668455638 5104073 3 17916567868999935555 5385378 56 16630259017486849887 58260988 647 17969224434511019842 59755656 215 15068337904397783425 7226269 152 15697998548581598051 > <PUBCHEM_SHAPE_MULTIPOLES> 495.53 19.31 1.94 1.69 23.29 0.26 -0.96 -1.22 10.01 -4 0.45 1.09 0.53 -1.97 > <PUBCHEM_SHAPE_SELFOVERLAP> 1077.003 > <PUBCHEM_SHAPE_VOLUME> 267.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005022 (Kinetin-9-N-glucoside)
