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Showing structure for BMDB0063783 (Arginylthreonine)
25109623 -OEChem-12242200503D 40 39 0 1 0 0 0 0 0999 V2000 -3.9924 -0.6461 -1.9580 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0222 0.8927 1.8989 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2956 -2.2805 1.4371 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8779 -2.2540 -0.3346 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9280 0.5165 -0.2023 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0176 3.1675 0.4341 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0754 -0.0660 -0.5219 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3304 0.2054 -0.9832 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7632 -1.4652 0.4598 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1302 1.7855 -0.0358 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5269 1.2311 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0825 -0.2183 0.2564 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6657 -0.2430 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2875 -0.0846 -0.6801 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9788 1.0183 0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0435 -0.8098 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7295 1.3617 -0.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6609 -1.6690 0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3027 -0.4422 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0228 1.7710 -1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2798 1.8366 -0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7312 1.3198 1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3453 0.1617 1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4774 -0.3389 -1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9141 -0.8518 0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1226 -0.6625 -0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7841 0.6043 -1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0614 -1.8666 -0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2101 -0.7451 1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8696 3.5627 0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7463 3.7351 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9669 1.9488 -1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9479 1.8390 0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6314 1.4050 -1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7925 -0.5686 -2.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0381 -3.2236 1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1490 0.9834 -1.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -0.0728 -0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1391 -2.0476 1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7543 -1.6708 0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 35 1 0 0 0 0 2 15 2 0 0 0 0 3 18 1 0 0 0 0 3 36 1 0 0 0 0 4 18 2 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 27 1 0 0 0 0 6 10 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 16 1 0 0 0 0 7 19 2 0 0 0 0 8 19 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 19 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 23 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 17 1 0 0 0 0 14 26 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 25109623 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 16 97 58 93 51 80 18 34 86 74 101 48 71 39 24 49 45 22 21 7 89 32 76 3 85 6 92 83 10 105 36 72 54 56 65 8 98 88 62 66 40 81 37 19 87 82 78 31 84 91 67 35 95 20 69 102 73 13 42 57 4 33 14 60 26 30 61 100 17 23 53 79 68 59 55 104 75 52 27 25 90 44 94 29 50 46 43 99 5 41 70 64 12 47 15 38 77 2 63 103 96 28 11 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.68 10 0.33 12 0.36 14 0.28 15 0.57 16 0.25 18 0.66 19 0.55 2 -0.57 27 0.37 3 -0.65 30 0.36 31 0.36 35 0.4 36 0.5 37 0.4 38 0.4 39 0.4 4 -0.57 40 0.4 5 -0.73 6 -0.99 7 -0.7 8 -0.85 9 -0.85 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 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 8 donor 1 9 donor 3 3 4 18 anion 4 7 8 9 19 cation > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 4 > <PUBCHEM_CONFORMER_ID> 017F247700000001 > <PUBCHEM_MMFF94_ENERGY> 31.5402 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.014 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17489585641283724642 10803635 8 18040711450606624159 10906281 52 18199764565187543789 11046707 91 18413111654189302208 11315181 36 17846498123729377224 12788726 201 18198053673528931825 12892183 10 12823024118294636148 12916748 109 8142085386072608816 14251752 14 18042398045545832277 14251757 5 18261107439924697381 15880784 105 16558459881215682346 17834072 8 18342729690371703453 18222031 100 17917710197905479076 19784866 240 17203041997916051191 200 152 18335702719805448020 20374829 77 18271800207399435660 20645477 56 10665238046611393648 20871999 31 18337383842856341101 221490 88 18191031311905371904 23402539 116 18201996607977217534 23557571 272 18058457517383237308 23559900 14 18411130377159927296 2916195 48 12973608845799653308 339767 52 18408598159157982074 4921388 177 16153999040001816675 5283173 99 18187358797013968492 9709674 26 18194672903259636487 9996256 80 7853566911830926704 > <PUBCHEM_SHAPE_MULTIPOLES> 342.63 12.23 2.31 1.19 16.71 0.45 0.04 -3.9 -4.23 -1.43 0.58 -1.03 -0.1 0.3 > <PUBCHEM_SHAPE_SELFOVERLAP> 663.479 > <PUBCHEM_SHAPE_VOLUME> 205.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063783 (Arginylthreonine)
