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Showing structure for BMDB0064017 (Phenylalanylarginine)
150903 -OEChem-12282205143D 46 46 0 1 0 0 0 0 0999 V2000 -1.0412 1.3007 -1.9810 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2945 -2.0884 1.0575 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5490 -3.3728 -0.6122 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2739 0.0722 -0.1697 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9142 3.3926 0.0518 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9545 0.0668 0.7716 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8753 0.5446 -0.5892 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0333 0.5320 1.6845 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3638 -0.9648 -0.9405 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8239 -0.6382 -1.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7191 -0.4602 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5525 2.0911 0.2516 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0678 2.2130 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9350 1.1375 -0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1442 -0.0961 -0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7960 0.9049 0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2191 -2.2735 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9845 0.0381 -0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2795 0.5635 1.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6566 -1.1699 -0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9516 -0.6445 1.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1400 -1.5111 0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2052 0.3624 0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1975 -1.0814 -1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8576 0.2805 -1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2385 -1.4394 -1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3515 1.7516 1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3171 0.3267 0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7339 -1.3819 0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2152 0.0246 0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2866 2.5862 -0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4868 2.9626 0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5552 -0.8941 -1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.8371 -1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3103 4.0707 0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0767 3.3253 0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6231 0.2926 -1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1367 1.2294 2.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8050 -1.8439 -1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3275 -0.9107 2.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3722 -2.9330 1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6634 -2.4516 0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8630 0.7754 -0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4152 0.4582 -1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0139 0.7644 1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6838 0.4303 2.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 17 1 0 0 0 0 2 41 1 0 0 0 0 3 17 2 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 4 30 1 0 0 0 0 5 12 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 15 1 0 0 0 0 6 23 2 0 0 0 0 7 23 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 23 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 15 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 16 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 150903 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 39 183 80 125 45 76 32 120 54 116 126 19 153 81 131 100 176 34 31 111 78 23 148 82 165 98 86 21 162 108 106 99 115 130 77 73 142 129 75 16 17 117 128 97 127 62 143 46 170 84 74 22 149 101 174 50 138 41 114 156 64 140 94 88 96 72 173 35 49 26 134 28 132 20 18 89 61 68 40 109 123 110 95 177 152 91 60 118 8 169 161 30 11 104 13 51 3 150 112 137 55 146 167 37 124 105 43 67 58 122 36 158 52 180 159 66 6 113 160 42 151 59 15 71 157 102 136 29 135 155 10 44 12 144 9 56 38 2 168 24 164 184 119 154 121 139 69 92 79 133 53 87 163 14 63 179 47 85 33 70 5 25 107 147 27 83 172 182 65 175 93 48 57 141 145 171 181 103 178 7 90 4 166 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.57 12 0.33 13 0.14 14 0.57 15 0.25 16 -0.14 17 0.66 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 0.55 3 -0.57 30 0.37 35 0.36 36 0.36 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.5 42 0.15 43 0.4 44 0.4 45 0.4 46 0.4 5 -0.99 6 -0.7 7 -0.85 8 -0.85 9 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 7 donor 1 8 donor 3 2 3 17 anion 4 6 7 8 23 cation 6 16 18 19 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 00024D7700000001 > <PUBCHEM_MMFF94_ENERGY> 47.3253 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.936 > <PUBCHEM_SHAPE_FINGERPRINT> 10074138 170 18193543679012080642 10692045 39 18058439908381580498 12035758 1 18341899644369339666 12553582 1 18265918924931021375 12596602 18 17603301545039267664 12838862 33 18410565181497161959 14081887 123 18268433443245905225 14251731 8 9295288343980934888 14787075 74 18272655679138583061 15052358 14 9223235121971905155 15183329 4 9799695891819226960 16760501 71 18270960280118318552 17349148 13 17677352540198379991 17834072 8 8862942758151878281 17980427 23 17604161349682914389 19489759 90 14418129612773863141 21304303 282 15070005773712201685 22224240 67 18343866623748660555 23198884 109 15051728698949722460 23402539 116 18113338600542329325 23559900 14 18048050570563016047 34934 24 18266743489879823869 392239 28 18413113874350024705 474229 33 18410012143342063230 5104073 3 18267027145871668434 59682541 35 18341897445514876131 59755656 520 17561083614189568510 9996256 80 18201718436426813790 > <PUBCHEM_SHAPE_MULTIPOLES> 430.82 14.6 2.7 1.4 24.41 0.03 0.15 1.03 6.26 -1.86 -0.19 -0.22 0.01 0.63 > <PUBCHEM_SHAPE_SELFOVERLAP> 871.361 > <PUBCHEM_SHAPE_VOLUME> 248 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0064017 (Phenylalanylarginine)
