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Showing structure for BMDB0063946 (Isoleucyl-Histidine)
18218219 -OEChem-09042101433D 39 39 0 1 0 0 0 0 0999 V2000 1.0535 -1.2420 1.7373 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3440 -3.3817 -0.6983 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4555 -3.3199 0.1062 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1115 -0.8339 -0.3435 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5604 -1.1606 0.5625 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7345 1.3474 -0.0202 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3443 3.0540 0.2742 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6464 1.1449 0.1127 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4732 -0.3905 -0.0417 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9515 1.6575 -0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5574 1.5530 1.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1567 -0.8716 0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2389 -1.2327 -0.0177 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2683 -0.4777 -0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0515 1.3438 -2.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5065 0.9305 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4201 -2.7336 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6589 1.9634 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5913 2.6497 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8085 1.6324 -0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4523 -0.6448 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8318 1.2624 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9918 2.7478 -0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3199 1.0552 2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5739 1.3329 2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7102 2.6334 1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3976 -1.0341 1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3066 -0.5653 -1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9450 -0.4336 -1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2258 -1.0150 -0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1946 0.2746 -2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9118 1.8645 -2.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1543 1.6724 -2.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4175 -2.1535 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4449 -0.9212 0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5963 0.8172 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5963 2.0122 -0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4282 3.2421 0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5055 -4.3450 -0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 17 1 0 0 0 0 2 39 1 0 0 0 0 3 17 2 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 28 1 0 0 0 0 5 9 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 6 36 1 0 0 0 0 7 18 1 0 0 0 0 7 19 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 9 12 1 0 0 0 0 9 21 1 0 0 0 0 10 15 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 18 2 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 18218219 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 9 19 106 297 22 190 77 86 42 90 242 170 99 69 267 295 229 293 48 159 33 95 63 292 217 27 271 204 239 182 81 71 203 148 89 98 247 100 171 246 128 57 154 269 284 11 169 139 122 156 227 174 84 165 75 117 258 66 215 123 236 245 13 178 177 211 43 188 31 145 158 102 225 282 61 58 125 142 3 249 248 161 180 105 126 41 28 220 109 255 8 289 149 173 155 261 233 111 176 214 32 213 187 78 39 110 103 283 72 253 97 273 94 135 73 47 6 275 231 160 228 119 17 241 134 92 2 252 205 20 131 186 120 88 175 50 132 15 287 244 181 35 18 212 224 23 116 147 197 14 163 64 46 237 235 56 30 137 152 264 201 107 45 200 130 7 238 25 185 221 168 124 60 219 285 65 157 265 12 55 278 263 194 272 24 207 37 164 192 1 118 141 223 196 10 34 274 280 4 151 250 268 74 189 76 210 101 112 296 54 38 259 29 198 68 193 26 80 52 184 191 85 51 21 195 290 79 281 256 232 183 136 140 288 138 208 53 291 87 59 70 286 199 216 153 218 257 44 276 294 279 129 40 115 5 254 206 222 172 270 127 146 143 36 277 67 113 266 91 16 104 62 262 234 209 162 114 240 202 49 108 260 251 83 226 93 133 167 179 82 121 150 230 96 243 166 144 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.57 12 0.57 13 0.36 14 0.18 16 -0.33 17 0.66 18 0.08 19 0.04 2 -0.65 28 0.37 3 -0.57 34 0.36 35 0.36 36 0.27 37 0.15 38 0.15 39 0.5 4 -0.73 5 -0.99 6 0.03 7 -0.57 9 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 11 hydrophobe 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 donor 3 2 3 17 anion 3 6 7 19 cation 5 6 7 16 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 4 > <PUBCHEM_CONFORMER_ID> 0115FCEB00000009 > <PUBCHEM_MMFF94_ENERGY> 23.6275 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.955 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18193271012622396852 10681291 71 18340220591393241989 12173636 292 18412536630787542823 12553582 1 17834109028086367487 12788726 201 18044934807897476819 13899415 154 17685225258603015147 14123250 116 18261678180790362564 14178342 30 18265033899253255144 14787075 74 17389669914311555571 1741750 31 18412538816857155562 18785283 64 17977115560918066595 20510252 161 18342735247842781603 20671657 1 18335136454248082952 20739085 24 17544194883410554314 21524375 3 18269264673793904183 23419403 2 16696448526441188399 23557571 272 18126287686384625596 23558518 356 18334569161750877458 2637199 183 18264220118661435884 312423 11 17895186757813097218 352729 6 18339633460900401839 44154327 71 18263085431099142141 458136 41 18125738794028203121 474 4 18122058707193332805 5048184 11 18335141981417864676 6049 1 17773321338470665032 621550 5 17411645853215622058 7364860 26 17693372236000408047 7808743 9 18337115652335004132 81228 2 18191011507795475723 > <PUBCHEM_SHAPE_MULTIPOLES> 353.48 7.17 3.91 1.24 3.48 1.57 0.02 -4.82 1.33 -3.84 -0.01 1.41 -0.25 -0.9 > <PUBCHEM_SHAPE_SELFOVERLAP> 711.079 > <PUBCHEM_SHAPE_VOLUME> 208.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063946 (Isoleucyl-Histidine)
