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Showing structure for BMDB0062233 (Glutaminylphenylalanine)
57288566 -OEChem-12232223413D 40 40 0 1 0 0 0 0 0999 V2000 0.4470 -0.5612 -1.5382 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9000 2.9556 0.8114 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6639 4.0054 -0.4387 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5142 -1.5085 -0.4929 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0738 0.5579 0.4284 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5787 -2.7280 0.3768 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6983 0.7316 -0.0136 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8670 1.6109 -0.1635 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2717 -1.4513 0.5572 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7420 -1.6057 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2905 1.6191 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5225 -0.4497 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5404 -0.3033 0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0152 0.3108 0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2164 2.9705 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7730 0.1070 -0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9270 -0.6942 1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0054 -0.4554 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4426 -1.1019 -1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5965 -1.9030 0.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3543 -2.1068 -0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9019 1.4509 -1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2241 -1.1663 1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2214 -2.3736 0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8023 -1.9668 -0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2642 1.8496 1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8755 2.4316 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0751 0.5924 1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1118 0.4594 -0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4853 0.0769 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3692 -2.6572 0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0426 -3.4497 0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8472 0.8818 -1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3419 -0.5486 2.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0320 -1.2609 -2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5273 -2.6857 1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8753 -3.0482 -0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2833 3.8521 0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2555 1.5932 0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6873 0.7801 -0.2347 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 2 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 28 1 0 0 0 0 6 9 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 18 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 22 1 0 0 0 0 9 10 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> 57288566 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 108 38 78 4 104 96 89 63 109 42 71 30 64 105 17 94 24 98 83 47 7 56 97 57 91 90 67 51 93 20 43 9 92 8 44 29 80 37 70 74 55 79 107 15 99 103 16 48 39 14 54 53 68 49 36 28 13 100 23 76 86 106 101 11 110 5 82 3 88 58 6 21 41 62 59 26 72 19 81 85 52 27 22 61 77 25 34 95 33 35 46 75 12 60 2 40 18 73 102 32 50 45 84 69 10 31 87 66 65 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 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 0.57 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 0.37 4 -0.57 40 0.37 5 -0.73 6 -0.99 7 -0.8 8 0.36 9 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 1 7 donor 3 2 3 15 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> 6 > <PUBCHEM_CONFORMER_ID> 036A277600000001 > <PUBCHEM_MMFF94_ENERGY> 38.0065 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.807 > <PUBCHEM_SHAPE_FINGERPRINT> 10670039 82 18335999588672935508 10906281 52 18199755730846212285 12553582 1 18336822009931552851 12788726 201 18119799219277496289 14081887 123 18265884761869605754 14787075 74 18334016124834546074 17349148 13 17749403541841426910 18222031 100 18201143438467524223 18927931 339 18339372859396171798 19591789 44 18339078293474836480 23402539 116 18341895181798286630 23557571 272 18128540366566782492 23558518 356 17972051240425243010 23559900 14 18265040496449641641 23622692 118 18200869703886895135 34934 24 18265614291168838793 474229 33 18410854374019011222 5283173 99 17969489429882682365 532947 4 18195520622087559920 6669772 16 17690568906393885364 81228 2 18053958246977191729 > <PUBCHEM_SHAPE_MULTIPOLES> 393.75 10.19 3.45 1 10.65 3.38 -0.1 -5.9 -1.37 -0.72 0.28 -0.73 -0.18 0.26 > <PUBCHEM_SHAPE_SELFOVERLAP> 800.528 > <PUBCHEM_SHAPE_VOLUME> 226.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0062233 (Glutaminylphenylalanine)
