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Showing structure for FDB111848 (Glutaminylisoleucine)
57315376 -OEChem-12232223283D 39 38 0 1 0 0 0 0 0999 V2000 -2.0886 -2.2491 -1.4901 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5633 0.4733 1.2885 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3740 -2.6579 0.3250 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4039 0.6088 0.2918 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8474 -0.1933 -0.4309 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7785 2.2601 -1.2834 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1974 -1.6639 0.5631 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9686 0.3171 0.7783 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9008 -0.7370 0.3954 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4395 1.0766 -0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4808 1.2768 1.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2378 0.8997 -0.9977 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3077 0.3718 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7045 0.9428 -0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5342 -1.9671 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5445 2.0877 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2616 -0.4349 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7236 -0.4114 0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8363 -0.2117 1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -1.1143 1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8094 0.3588 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6053 1.6148 -0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7342 1.9789 1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3115 1.8611 2.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0379 0.7232 2.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9758 -0.2136 -1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1528 0.2813 -1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8136 1.6103 0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3221 1.3752 -1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3884 1.6177 0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1849 2.9227 0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9134 2.5044 -1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6979 -0.8709 0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1617 -1.1113 -1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1617 2.2274 -1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3703 2.6764 -2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5184 -3.0491 -1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6147 -2.4938 0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1581 -1.7970 0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 37 1 0 0 0 0 2 13 2 0 0 0 0 3 15 2 0 0 0 0 4 18 2 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 26 1 0 0 0 0 6 12 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 18 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 19 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 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 14 17 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 57315376 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 63 48 73 33 19 3 84 44 60 78 34 47 40 11 30 4 57 66 28 45 74 72 70 20 83 42 85 53 52 29 50 38 81 26 43 82 59 71 54 25 79 80 75 14 39 77 2 35 65 7 23 64 49 56 67 62 41 61 16 24 31 18 58 22 9 68 69 76 17 55 46 6 36 8 27 21 51 12 13 32 15 37 5 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.65 12 0.33 13 0.57 15 0.66 17 0.06 18 0.57 2 -0.57 26 0.37 3 -0.57 35 0.36 36 0.36 37 0.5 38 0.37 39 0.37 4 -0.57 5 -0.73 6 -0.99 7 -0.8 9 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 11 hydrophobe 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 1 7 donor 3 1 3 15 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 6 > <PUBCHEM_CONFORMER_ID> 036A903000000001 > <PUBCHEM_MMFF94_ENERGY> 24.0369 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.883 > <PUBCHEM_SHAPE_FINGERPRINT> 10014705 185 18410011039535513528 10062212 137 18410008857840002082 10366900 7 16702017557040884210 12346177 29 18342737433559181191 124424 183 17560798822949231944 12500047 106 18272083885741711927 13167823 11 18410575123924692874 13583140 156 17632005442595885424 13675066 3 17894920619964120752 13931106 250 17418087771757939551 14251751 93 18333734615471879379 15099037 8 18264210398950017471 15375358 24 17489591125851154806 19141452 34 18335701611466294542 19489759 90 17274819104339776328 20281475 54 18334015008443606204 20645476 183 18334292046708680635 22485316 2 18408602561456924586 23402539 116 18335978701239425428 23559900 14 17703244944543740868 23598288 3 18270406125909298687 23598291 2 18114187491969463124 312423 11 17823429364471342533 34934 24 18260545572133703306 5104073 3 18411978079386924858 53777708 50 18189909796959905869 5486654 2 10303513018803284541 559249 180 18337667529519604467 573450 72 18412260644916205866 58051976 100 18409169934699315751 633830 44 16805327712388924032 6992083 37 18336278876619969213 7615 1 18264500661414206164 > <PUBCHEM_SHAPE_MULTIPOLES> 332.01 10.08 2.37 1.23 11.52 1.08 -0.19 0.36 -1.41 -2.53 0.56 -0.58 -0.26 -0.81 > <PUBCHEM_SHAPE_SELFOVERLAP> 640.316 > <PUBCHEM_SHAPE_VOLUME> 200.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB111848 (Glutaminylisoleucine)
