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Showing structure for BMDB0064086 (Threonyltryptophan)
71728368 -OEChem-12282219123D 41 42 0 1 0 0 0 0 0999 V2000 -3.4232 0.1192 1.9445 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5321 0.3254 -1.8497 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7364 -2.5381 1.4242 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1853 -3.9359 -0.2648 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2131 -0.4860 -0.1260 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3535 -1.0384 0.8587 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6815 2.7560 -0.5557 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -1.3332 -1.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7205 -1.6460 -0.8307 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7056 -0.9310 -0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1763 0.3906 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4723 1.5520 0.2482 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2099 0.2952 0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 -1.7871 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7184 1.2231 1.0891 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0927 0.4178 -0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 -2.8193 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8210 1.6627 -0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9089 1.4128 1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9708 0.9065 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5114 2.7896 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5390 2.6642 0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9197 -2.2135 -2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4251 -0.5372 -2.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4827 -1.9524 -1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6261 1.7324 0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8958 -0.3328 0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4264 -2.8616 0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9346 2.0769 1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0306 -1.4101 1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0211 1.7801 -1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7089 1.3163 1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8464 -0.0118 -0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8184 0.7278 0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2391 1.7239 -0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8083 3.0175 -1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9274 3.5353 0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2410 3.7733 -0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0618 3.5529 0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2076 -0.0442 2.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5916 -3.3214 1.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 40 1 0 0 0 0 2 16 2 0 0 0 0 3 17 1 0 0 0 0 3 41 1 0 0 0 0 4 17 2 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 27 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 30 1 0 0 0 0 7 12 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 17 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 11 18 2 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 26 1 0 0 0 0 13 19 2 0 0 0 0 14 28 1 0 0 0 0 15 20 1 0 0 0 0 15 29 1 0 0 0 0 18 21 1 0 0 0 0 18 31 1 0 0 0 0 19 22 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 71728368 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 55 12 196 46 222 115 177 152 126 273 292 179 57 212 250 169 277 153 37 296 262 120 186 3 224 43 71 200 189 90 198 228 185 254 29 209 180 87 38 192 195 269 234 171 103 199 81 233 50 204 266 84 130 278 154 263 221 183 181 95 49 6 286 131 106 45 245 88 173 99 128 206 191 145 226 141 238 247 138 240 72 205 24 164 220 146 13 18 261 150 151 208 62 51 194 148 21 74 214 294 275 70 218 227 184 89 31 127 136 92 134 288 168 255 119 142 93 290 239 257 156 190 82 287 252 280 124 79 291 149 58 178 117 112 289 42 65 122 4 100 129 123 251 108 9 293 144 61 282 174 241 32 15 14 107 11 132 232 249 260 176 116 67 219 76 135 64 163 137 187 202 104 30 23 77 28 223 188 271 166 283 274 27 229 8 165 101 264 56 68 40 253 272 75 91 159 295 281 133 69 197 113 231 59 26 66 216 268 235 48 213 83 161 215 256 2 162 16 25 33 110 102 96 237 279 41 39 211 182 80 210 34 157 236 225 98 265 244 109 172 246 147 73 276 5 207 248 160 155 54 78 85 285 44 125 20 284 170 139 201 36 217 22 158 121 63 270 19 167 175 17 267 10 258 35 230 105 60 97 259 86 47 203 7 140 143 53 243 114 52 118 94 193 242 111 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.68 10 -0.18 12 0.33 13 -0.15 14 -0.3 15 0.28 16 0.57 17 0.66 18 -0.15 19 -0.15 2 -0.57 21 -0.15 22 -0.15 27 0.37 28 0.15 3 -0.65 30 0.27 31 0.15 32 0.15 36 0.36 37 0.36 38 0.15 39 0.15 4 -0.57 40 0.4 41 0.5 5 -0.73 6 0.03 7 -0.99 8 0.18 9 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 3 3 4 17 anion 5 6 10 11 13 14 rings 6 11 13 18 19 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 2 > <PUBCHEM_CONFORMER_ID> 04467CF000000001 > <PUBCHEM_MMFF94_ENERGY> 33.694 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.124 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17971493822573886255 10871710 139 17400377031235593660 11640471 11 17703787011580172012 12390115 104 17979079615541035044 12633257 1 18262224595494045968 12788726 201 17543642275379548966 13140716 1 18410293601254929583 13583140 156 17168405130440213056 14026960 21 18409176506231458433 14178342 30 18192133005788114482 14787075 74 18130507535230178195 14955137 171 18121220866216606842 18186145 218 18272370823906254348 18219364 16 18261663766927453885 18981168 100 17629511775925178358 20510252 161 17545595012863542508 21041028 32 17184188340578860446 21475661 188 18192993716918267165 21524375 3 18201717353583092351 21731228 192 18410855460138912683 21731516 1 10881393227690625268 22182937 141 18198345245894140048 23558518 356 18338513157120012678 23559900 14 17897749582173350101 25222932 49 14857577047808108753 4340502 62 18337680733271958755 474 4 18343017753353050343 49207404 50 18263945318237834025 5048184 11 18339928232922014968 6333272 397 18411984628906134267 6438718 38 17773314741089883308 7097593 13 18260256478344205538 81228 2 17972041597949597127 960060 61 8862652478729809017 > <PUBCHEM_SHAPE_MULTIPOLES> 414.33 7.53 3.75 1.36 3.5 1.74 0.03 -5.95 2.51 -0.74 0.05 0.61 0.09 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 874.993 > <PUBCHEM_SHAPE_VOLUME> 232.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0064086 (Threonyltryptophan)
