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Showing structure for BMDB0006032 (Imidazoleacetic acid ribotide)
16019958 -OEChem-09032121113D 37 38 0 1 0 0 0 0 0999 V2000 2.7662 2.9078 -0.0528 P 0 0 0 0 0 0 0 0 0 0 0 0 1.0117 -0.8634 1.0998 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7960 -3.7654 -1.0103 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8203 -3.2918 0.7399 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5164 1.4513 0.6089 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2439 2.7650 -0.6938 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7978 2.9119 -1.3480 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5905 4.0676 0.8832 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3785 2.9561 -0.0969 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5058 1.1536 1.2801 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0726 -1.4590 0.1349 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2636 -1.4827 -0.2350 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0874 -2.4224 -0.6813 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4980 -2.2315 -0.1599 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2601 -1.9351 0.4984 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3788 -0.9333 0.6324 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6623 0.3034 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3976 -0.1967 -0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2258 -2.1946 0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7540 -0.2361 -0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6328 0.8506 -0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1987 1.6449 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9213 -1.8003 -1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2551 -2.2199 -0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1173 -2.7146 1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0152 -0.9302 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6809 0.2631 -0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9552 0.3766 -1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9973 -4.3156 -0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7098 -3.1141 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6667 0.5936 -0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2479 -3.2364 0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4732 0.4579 -1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0668 1.5293 -1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6709 3.5576 -1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7227 3.7314 -1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7659 3.4527 0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 13 1 0 0 0 0 3 29 1 0 0 0 0 4 14 1 0 0 0 0 4 30 1 0 0 0 0 5 17 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 9 22 1 0 0 0 0 9 37 1 0 0 0 0 10 22 2 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 20 2 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 16019958 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 12 218 201 63 98 219 60 233 89 97 145 224 240 151 184 66 43 230 215 209 116 77 92 250 194 227 166 96 203 200 9 223 245 35 48 127 102 113 101 260 143 74 32 235 173 26 80 148 170 119 236 31 86 115 123 174 91 182 33 254 65 202 213 138 256 146 216 128 52 246 120 7 212 95 231 191 153 251 177 175 20 41 51 40 252 237 221 131 132 243 100 205 210 81 207 124 208 90 242 49 105 22 249 44 257 161 112 6 234 76 193 217 103 54 239 133 59 183 248 160 70 45 83 198 5 187 121 155 94 180 104 129 1 196 53 150 87 152 37 176 253 75 225 28 211 147 229 159 154 47 241 139 109 135 188 8 36 11 118 72 42 162 171 38 82 189 62 214 10 192 73 181 108 255 258 114 39 46 67 144 15 55 195 58 16 172 99 106 247 141 130 259 111 13 238 84 25 169 30 4 244 93 179 68 167 64 50 228 107 19 29 140 197 110 14 88 206 69 156 56 27 185 2 34 199 204 126 17 85 232 186 165 157 137 136 222 117 220 23 226 21 71 125 178 24 168 134 3 18 164 149 163 78 142 158 122 57 79 61 190 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 1.51 10 -0.57 11 0.05 12 -0.57 13 0.28 14 0.28 15 0.54 16 0.28 17 0.28 18 -0.3 19 0.04 2 -0.56 20 0.05 21 0.24 22 0.66 29 0.4 3 -0.68 30 0.4 31 0.15 32 0.15 35 0.5 36 0.5 37 0.5 4 -0.68 5 -0.55 6 -0.77 7 -0.77 8 -0.7 9 -0.65 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 15 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 11 12 19 cation 3 9 10 22 anion 4 1 6 7 8 anion 5 11 12 18 19 20 rings 5 2 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00F471F60000000C > <PUBCHEM_MMFF94_ENERGY> 4.8578 > <PUBCHEM_FEATURE_SELFOVERLAP> 76.233 > <PUBCHEM_SHAPE_FINGERPRINT> 10382601 240 17822002134276122824 11221954 11 18261675973113589651 11615756 256 18410290345769809633 12173636 292 17979348990976811228 12422481 6 18118092863415539776 12633257 1 18115290207706067234 13583140 156 17604988110119335395 15003188 100 18048582730703669997 15163728 17 18117860986520378220 15210252 30 18047207262709379516 15295992 7 17969233248031655435 1601671 61 18409726223744029642 17980427 23 18125690496941799930 18785283 64 18337398153639567203 20567600 299 18342449322868963320 20621476 13 18265041436741953277 21524375 3 18118397586780820850 21860390 5 18128250082469333861 23558518 356 18338504292882545891 23559900 14 18340473492052700679 474 4 18410004421296618619 5048184 11 18409734005782294925 53777708 50 18341043086415656431 5939293 188 18338790101132533402 6287921 2 18335429014255530799 84936 182 18341890844050136016 9981440 41 18120362413816901794 > <PUBCHEM_SHAPE_MULTIPOLES> 393.81 8.05 5.15 1 6.61 1.84 0.01 6.83 -0.33 -4.55 0.29 -0.02 0.15 -0.48 > <PUBCHEM_SHAPE_SELFOVERLAP> 806.926 > <PUBCHEM_SHAPE_VOLUME> 229.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0006032 (Imidazoleacetic acid ribotide)
