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Showing structure for BMDB0064022 (Phenylalanylglutamic acid)
151134 -OEChem-12282205203D 39 39 0 1 0 0 0 0 0999 V2000 0.2581 -2.2762 1.7279 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1613 2.4237 2.2361 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5266 2.3580 0.0582 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 0.4132 -2.3654 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3627 -0.5193 -0.3622 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3302 -0.4041 0.3607 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0185 -3.6689 -0.2338 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3108 0.3174 1.1319 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1765 -2.2141 -0.2238 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7496 -0.0048 0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5885 -1.8449 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1216 -1.6636 0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1232 0.3670 -0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0024 -0.4527 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9650 1.7900 1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7253 0.6155 0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6508 -0.2707 -1.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5486 0.0178 -1.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1072 1.9011 0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0326 1.0149 -1.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7607 2.1008 -0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1851 0.0114 2.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9927 -1.8473 -1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9327 -1.0778 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4379 0.5154 1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3229 -2.5515 -0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6728 -1.9420 1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0200 0.0193 -0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0035 1.4463 -0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4632 -0.1574 -1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1677 -4.0447 0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0655 -3.9135 -0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2240 0.4715 1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8644 -1.1095 -2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8959 2.7463 0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5408 1.1707 -2.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0577 3.1018 -1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9203 3.3732 2.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7765 0.2048 -2.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 15 1 0 0 0 0 2 38 1 0 0 0 0 3 15 2 0 0 0 0 4 18 1 0 0 0 0 4 39 1 0 0 0 0 5 18 2 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 23 1 0 0 0 0 10 13 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 14 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 13 18 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 16 33 1 0 0 0 0 17 20 2 0 0 0 0 17 34 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 151134 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 169 214 164 149 216 30 8 75 26 210 132 104 163 198 180 96 100 22 191 50 177 56 237 120 175 147 117 89 49 160 242 192 188 41 107 212 159 224 145 187 239 33 74 222 86 91 57 59 61 221 195 139 185 234 218 47 223 66 17 225 113 92 238 28 217 150 21 152 79 203 204 99 114 148 141 53 176 219 122 124 158 102 98 171 95 34 76 241 88 6 52 165 54 232 3 179 125 36 93 144 209 72 193 55 170 44 37 127 65 112 16 211 83 153 236 25 167 11 186 194 115 146 60 131 155 156 5 205 101 142 62 73 196 10 184 81 166 133 178 4 97 162 138 157 90 82 9 168 206 15 71 12 123 94 43 110 108 111 197 38 227 136 161 80 64 13 207 182 181 87 129 69 215 220 20 63 2 235 118 190 119 189 128 46 140 31 135 229 233 240 45 121 32 143 106 19 105 103 85 42 116 58 23 24 183 230 172 202 48 173 151 77 18 174 134 27 35 201 109 154 40 39 199 70 208 130 126 51 68 67 7 84 231 29 137 226 200 14 213 228 78 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.57 11 0.14 12 0.57 13 0.06 14 -0.14 15 0.66 16 -0.15 17 -0.15 18 0.66 19 -0.15 2 -0.65 20 -0.15 21 -0.15 28 0.37 3 -0.57 31 0.36 32 0.36 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.5 39 0.5 4 -0.65 5 -0.57 6 -0.73 7 -0.99 8 0.36 9 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 cation 1 7 donor 3 2 3 15 anion 3 4 5 18 anion 6 14 16 17 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00024E5E00000001 > <PUBCHEM_MMFF94_ENERGY> 36.7856 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.939 > <PUBCHEM_SHAPE_FINGERPRINT> 10730089 88 18059308569125608244 12892183 10 13046496468438380477 13149001 5 18342458200703332408 13690498 29 18052274074400020070 14251751 93 17967821573510928103 14251757 17 18271524290490292432 14251757 5 18338812198823433836 14713325 29 17169857658557685714 17357779 13 17561095695895258644 18186145 218 18272644679864189681 18915476 22 17201352125595393840 19784866 170 10809336720121128610 20871999 31 18410301332422772932 21069387 34 16343706572786888518 21202864 24 11819575760870763896 21524375 3 18189877778480049379 22182313 1 18197490942439059296 23402539 116 18342460292763712740 23526113 38 17774715484728366120 23557571 272 17907283708910714467 23559900 14 18343304773945040512 2637199 183 18408319973851640731 2748010 2 17979624955742693667 350125 39 18408610283866372579 49207404 50 10665492059672630676 5262128 65 17489581294819123001 5283173 99 18411419536170649464 6049 1 18125723640940549251 7226269 152 18412260606662362024 7399639 24 17049913214862172842 81228 2 17615964843657630243 9709674 26 17985532588537030209 > <PUBCHEM_SHAPE_MULTIPOLES> 392.86 8.84 3.03 1.71 7.66 1.53 0.22 -2.65 6.11 -1.95 -0.79 1 -0.61 0.47 > <PUBCHEM_SHAPE_SELFOVERLAP> 800.803 > <PUBCHEM_SHAPE_VOLUME> 225.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0064022 (Phenylalanylglutamic acid)
