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Showing structure for CHEM023084: N-Feruloylglycyl-L-phenylalanine
131750860 -OEChem-09042102013D 51 52 0 1 0 0 0 0 0999 V2000 -5.9487 2.6451 0.4085 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0435 1.3970 -1.1257 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2125 1.5711 -1.3312 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7519 1.7067 -0.7450 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0825 -0.1628 1.6655 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9750 -0.7893 -0.7898 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7653 1.2045 0.3589 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2739 1.9041 0.6160 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8296 0.6796 -0.4663 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2269 -0.7344 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0749 -1.7094 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0462 1.5930 -0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2660 -1.8796 1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8192 -2.4397 -1.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5384 1.6085 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6451 2.1650 0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2012 -2.7798 1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7546 -3.3401 -1.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9454 -3.5101 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0144 -0.4270 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4017 0.7524 1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6084 -0.3026 0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8151 0.7387 0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7312 0.7080 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0621 0.5908 -0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6283 -1.6793 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6760 -0.6615 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9590 -1.7964 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0509 2.9478 -0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4827 0.6614 -1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6399 -0.7087 0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0434 -1.1132 -0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9581 1.3265 1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4545 -1.3188 1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4412 -2.3139 -2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8799 1.7179 1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7893 3.2479 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5712 -2.9123 1.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5549 -3.9083 -2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1160 -4.2106 -0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2110 2.6020 0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7549 3.2037 0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2244 -1.1392 1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2405 1.6710 0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1395 1.5820 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0845 -2.5749 0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4249 -2.7782 -0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2292 -1.7269 -0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7485 3.7238 -1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2054 2.9651 -1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7581 3.2050 0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 42 1 0 0 0 0 2 12 2 0 0 0 0 3 15 2 0 0 0 0 4 25 1 0 0 0 0 4 29 1 0 0 0 0 5 21 2 0 0 0 0 6 27 1 0 0 0 0 6 48 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 33 1 0 0 0 0 8 16 1 0 0 0 0 8 21 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 13 17 1 0 0 0 0 13 34 1 0 0 0 0 14 18 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 20 24 2 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 28 47 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131750860 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 181 122 19 115 32 153 104 139 13 137 68 97 124 116 106 46 169 66 113 123 101 179 21 60 89 131 64 112 103 96 129 63 167 94 77 183 138 165 135 151 164 12 40 161 174 23 35 182 147 30 58 62 175 14 140 28 85 95 49 50 51 41 114 27 160 39 9 172 80 156 100 141 3 10 118 83 105 44 157 79 37 130 117 87 26 176 177 91 20 168 17 81 144 121 184 53 67 163 136 149 111 107 33 159 76 78 90 88 5 15 84 61 150 173 142 82 11 109 38 54 119 18 65 148 16 55 93 162 43 56 125 180 146 92 22 24 170 155 2 134 145 70 171 127 59 99 158 42 47 132 31 143 34 133 75 120 73 29 98 128 102 86 25 166 154 6 69 178 126 71 45 7 74 108 152 4 36 57 72 110 8 52 48 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 43 1 -0.65 10 0.14 11 -0.14 12 0.66 13 -0.15 14 -0.15 15 0.57 16 0.36 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.03 21 0.62 22 -0.18 23 -0.14 24 -0.15 25 0.08 26 -0.15 27 0.08 28 -0.15 29 0.28 3 -0.57 33 0.37 34 0.15 35 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.37 42 0.5 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.45 5 -0.57 6 -0.53 7 -0.73 8 -0.73 9 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 3 1 2 12 anion 6 11 13 14 17 18 19 rings 6 20 24 25 26 27 28 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 36 > <PUBCHEM_CONFORMER_ID> 07DA5BCC00000001 > <PUBCHEM_MMFF94_ENERGY> 78.8826 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.884 > <PUBCHEM_SHAPE_FINGERPRINT> 10369192 42 14634873024564229971 10835480 77 18410571825369022544 11135609 99 18271523101676239150 11524674 6 17346593067512066911 117089 54 17757839201478180955 12643181 29 18341607101188268010 12788726 201 18201154330678498689 12821665 9 18118127098372950276 13402501 40 18272368646669565255 14251757 5 18410572928648168578 14461889 52 18130495419459785242 14840074 17 17822006468013785877 14931854 50 18336809967007181463 15082195 135 18190749820451093972 15183329 4 18409445860562709090 15276724 80 17895186658601386868 15320295 44 18264776648076671884 15849732 13 17822294561635476045 19958102 18 18260260833304270246 23559900 14 18271517701794689489 23576562 1 18041273374949495125 249057 3 18335138687272647261 4073 2 18186805820359041866 504579 68 18337124423332696164 5265222 85 18410572907594844209 5326457 24 18335706052932003204 58902169 19 18040723563247764884 6328613 192 18409166627484911244 6437827 68 18341895182130777902 7237137 82 18410577331294984662 > <PUBCHEM_SHAPE_MULTIPOLES> 551.63 20.41 3.8 1.16 23.38 1.46 -0.03 -4.91 6.49 -3.61 0.54 -0.54 0.16 -0.66 > <PUBCHEM_SHAPE_SELFOVERLAP> 1157.748 > <PUBCHEM_SHAPE_VOLUME> 308.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM023084: N-Feruloylglycyl-L-phenylalanine
