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Showing structure for BMDB0064018 (Phenylalanylasparagine)
10468817 -OEChem-12282205193D 37 37 0 1 0 0 0 0 0999 V2000 -0.5841 1.0012 2.1018 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8961 -2.6837 1.7266 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3070 -2.4314 0.1260 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0390 1.2320 -0.2675 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0703 0.2540 -0.0390 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1428 3.3617 0.5448 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3001 0.3435 -2.3727 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5866 2.0029 0.2318 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9995 1.7733 0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0427 -0.7363 0.3572 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4123 1.0525 0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7158 0.6271 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1244 -0.9559 -0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3021 -2.0141 0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5893 -0.6513 0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4851 0.8762 -1.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8660 0.3154 -1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2504 -1.7097 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1460 -0.1823 -1.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0286 -1.4752 -1.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5814 1.8876 -0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6118 2.6758 0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9818 1.6057 1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5124 -0.3714 1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8147 0.3057 -1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8638 -1.6815 -0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6717 -1.3851 -1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7640 3.5329 0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7852 4.0359 0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9870 -0.8445 1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5804 1.8788 -1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1585 -2.7163 0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7514 -0.0001 -2.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5430 -2.2994 -1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8031 1.1458 -2.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1472 -0.4273 -3.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4256 -3.5179 1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 14 1 0 0 0 0 2 37 1 0 0 0 0 3 14 2 0 0 0 0 4 17 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 17 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 21 1 0 0 0 0 9 12 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 24 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 15 18 1 0 0 0 0 15 30 1 0 0 0 0 16 19 2 0 0 0 0 16 31 1 0 0 0 0 18 20 2 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10468817 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 132 191 49 208 174 173 222 80 165 176 34 146 237 131 199 161 194 12 10 163 235 126 196 273 61 202 259 66 169 88 115 175 119 232 107 41 130 225 230 204 121 153 156 262 171 261 92 168 185 240 265 234 224 236 79 167 177 139 257 84 77 91 122 124 46 71 129 210 47 70 55 221 214 226 67 58 141 183 195 180 14 53 56 190 21 181 148 16 212 57 2 256 140 216 76 182 239 82 38 251 154 136 63 172 258 116 106 227 151 6 159 22 40 162 74 95 274 198 81 39 155 18 229 166 243 135 197 52 118 149 65 249 94 233 27 8 19 189 26 220 219 215 43 112 85 101 7 113 150 111 209 125 110 269 50 114 62 89 33 102 250 260 244 272 255 78 93 17 228 72 83 75 36 54 45 187 35 164 134 128 11 275 20 188 103 59 3 24 109 246 30 28 98 206 157 86 145 87 97 4 158 193 245 51 13 48 64 238 270 211 268 178 42 23 138 99 152 5 200 68 31 252 263 184 203 254 25 223 192 231 186 248 160 264 60 205 266 32 213 144 9 217 69 147 137 29 242 253 96 143 241 123 142 133 207 73 100 120 247 15 117 44 201 105 218 104 90 179 267 127 37 170 271 108 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.57 10 0.36 11 0.57 12 -0.14 13 0.06 14 0.66 15 -0.15 16 -0.15 17 0.57 18 -0.15 19 -0.15 2 -0.65 20 -0.15 25 0.37 28 0.36 29 0.36 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.37 36 0.37 37 0.5 4 -0.57 5 -0.73 6 -0.99 7 -0.8 8 0.33 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 1 7 donor 3 2 3 14 anion 6 12 15 16 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 4 > <PUBCHEM_CONFORMER_ID> 009FBDD100000001 > <PUBCHEM_MMFF94_ENERGY> 39.9454 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.805 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 17560801022499819717 10764073 3 17978551678255703763 12035759 4 18050844421119687985 12363563 72 17917999360493692364 12553582 1 18340785762181813608 12788726 201 18198067984470712136 12892183 10 12319463139123679244 14251757 17 18338513144424462699 15375358 24 18270951466465047320 16752209 62 18265892458567330272 17357779 13 18060428997265363934 18186145 218 18409721868330602501 192875 21 18264481785507843002 19862831 5 18408045100150097158 20626108 58 15410031002932472709 20645477 70 18059294391259313324 20871999 31 18339932515299522596 21069387 34 17632295726418553973 23526113 38 18058717121943040529 23559900 14 18410575119909423872 238 59 17550643939681926734 2748010 2 18268149953634075314 5161694 15 18335696174064143173 6049 1 18046632475583535929 6442390 28 11098149820409348936 81228 2 18270684164775353968 960060 61 18343298175926046372 9709674 26 18195803192190675367 9882013 296 8934995984250290477 9981440 41 16907180074680886105 > <PUBCHEM_SHAPE_MULTIPOLES> 373.17 7.98 2.82 1.62 1 0.39 0.29 -1.5 5.29 -0.09 -1.08 0.83 -0.11 0.93 > <PUBCHEM_SHAPE_SELFOVERLAP> 764.196 > <PUBCHEM_SHAPE_VOLUME> 213.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0064018 (Phenylalanylasparagine)
