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Showing structure for BMDB0062566 (Lys-Asp-Tyr)
24889972 -OEChem-12262200313D 58 58 0 1 0 0 0 0 0999 V2000 -0.4002 -1.7676 -1.6582 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7754 0.3149 1.7139 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0576 3.7208 0.5889 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3604 -0.6351 -0.9090 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3126 5.0609 1.1082 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9437 -2.6308 0.0958 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7626 0.1120 -1.3090 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6393 -1.8827 0.3015 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5806 1.6458 -0.0087 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4278 -4.6713 -1.2047 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1621 -1.2152 2.3406 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4267 -3.4983 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0906 -3.6743 -0.1906 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8095 -2.4729 1.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3564 -0.6378 0.1444 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3299 -2.3654 1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 -2.3488 -0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8189 2.8292 0.3159 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4928 0.4730 0.7282 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7226 -0.6767 0.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0738 3.2509 -0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7116 -1.3163 2.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3241 2.4131 -0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7335 3.9787 0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7285 -1.4304 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4877 2.7976 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3159 1.2551 -1.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6430 2.0241 -0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4713 0.4814 -1.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6349 0.8661 -1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8715 -3.1938 -0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8734 -4.4674 0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5096 -4.0066 0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.7617 2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4075 -1.4872 0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4776 -0.4626 -0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7376 -3.3425 1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7732 -2.1068 0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2091 2.6221 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7757 -2.3955 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6748 -1.1456 1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1133 0.3351 0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4869 3.2117 -1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3779 4.3011 -0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2346 1.7006 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2916 -1.5828 3.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3058 -0.3389 1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4355 -4.8256 -1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 -5.5651 -0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5057 3.6961 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4164 0.9468 -2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5480 -2.1125 2.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4002 -0.5498 3.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5459 2.3276 0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4515 -0.4196 -2.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6072 4.4896 0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0055 -1.1365 -1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5761 -0.6532 -1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 19 2 0 0 0 0 3 24 1 0 0 0 0 3 56 1 0 0 0 0 4 25 1 0 0 0 0 4 57 1 0 0 0 0 5 24 2 0 0 0 0 6 25 2 0 0 0 0 7 30 1 0 0 0 0 7 58 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 40 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 45 1 0 0 0 0 10 13 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 22 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 36 1 0 0 0 0 16 22 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 18 21 1 0 0 0 0 18 24 1 0 0 0 0 18 39 1 0 0 0 0 20 25 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 24889972 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 34 5 14 42 18 36 23 24 28 10 16 37 40 22 38 17 2 30 33 31 19 45 41 4 32 20 9 43 25 6 27 21 8 29 15 44 11 3 12 39 13 35 26 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 40 1 -0.57 10 -0.99 11 -0.99 13 0.33 15 0.36 17 0.57 18 0.36 19 0.57 2 -0.57 20 0.06 21 0.14 22 0.27 23 -0.14 24 0.66 25 0.66 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 0.08 4 -0.65 40 0.37 45 0.37 48 0.36 49 0.36 5 -0.57 50 0.15 51 0.15 52 0.36 53 0.36 54 0.15 55 0.15 56 0.5 57 0.5 58 0.45 6 -0.57 7 -0.53 8 -0.73 9 -0.73 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 15 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 1 acceptor 1 10 cation 1 10 donor 1 11 cation 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 donor 3 3 5 24 anion 3 4 6 25 anion 6 23 26 27 28 29 30 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <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> 8 > <PUBCHEM_CONFORMER_ID> 017BCA7400000001 > <PUBCHEM_MMFF94_ENERGY> 43.9318 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.319 > <PUBCHEM_SHAPE_FINGERPRINT> 1100329 8 17979079610464514525 11513181 2 18199194975473568718 12788726 201 18339370746330212756 133893 2 17169294583933758718 140371 6 18193270802717761679 14117953 113 18338227155363719327 14394314 77 18267016339702692793 15927050 60 17836668334741895861 19319366 153 17753904014684983948 20600515 1 17914316120693988747 21421861 104 18192174628084065025 23559900 14 17409660182445246137 3027735 51 18340220608778599453 3187 122 18118102706852685107 3298306 158 18044377368819541203 35225 105 17702077280269325474 463206 1 18192432102356413314 6287921 2 17331676847761446176 > <PUBCHEM_SHAPE_MULTIPOLES> 556.38 8.25 6.53 1.76 2.34 2.12 -0.31 -3 -1.24 1.72 -0.55 -1.97 -0.36 -2.83 > <PUBCHEM_SHAPE_SELFOVERLAP> 1124.538 > <PUBCHEM_SHAPE_VOLUME> 322.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0062566 (Lys-Asp-Tyr)
