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Showing structure for BMDB0064154 (N-gamma-Glutamylglutamine)
21122973 -OEChem-12232223263D 36 35 0 1 0 0 0 0 0999 V2000 1.4307 2.3604 -0.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3589 2.3351 0.1964 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4531 -0.3647 1.6382 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4523 -0.2640 -1.6602 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9473 -2.2791 0.5188 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1602 -2.2224 -0.5559 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 0.4852 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6371 -0.9745 -1.8218 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7317 -0.9804 1.8294 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7737 0.8492 -0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7025 0.8170 0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4191 0.1544 -0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3360 0.1441 0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9243 -0.1387 -0.6549 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9016 -0.1210 0.6592 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2740 1.1427 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1802 1.1197 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0904 -1.0646 0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1763 -0.9983 -0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7312 1.5465 -1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9688 1.4623 0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8922 1.4525 -0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6461 1.5040 1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1954 -0.4698 -1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4179 -0.4901 0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1287 -0.5121 1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3413 -0.4771 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8676 0.3938 -0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8009 0.4860 0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0552 -0.5319 -0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4386 -1.5731 -2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5168 -0.3834 -2.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5960 -1.4901 2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5638 -0.4051 2.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5759 -0.9488 2.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6289 -0.8328 -2.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 17 2 0 0 0 0 3 18 1 0 0 0 0 3 35 1 0 0 0 0 4 19 1 0 0 0 0 4 36 1 0 0 0 0 5 18 2 0 0 0 0 6 19 2 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 30 1 0 0 0 0 8 14 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 15 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 17 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 18 1 0 0 0 0 14 28 1 0 0 0 0 15 19 1 0 0 0 0 15 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 21122973 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 99 28 40 4 38 77 21 42 63 59 102 47 69 17 74 67 96 58 25 27 107 71 2 18 76 86 73 93 13 31 106 29 81 110 111 83 39 52 55 57 75 23 105 53 112 90 56 87 30 8 61 9 94 11 49 35 91 33 64 78 101 104 51 62 3 65 7 41 32 82 36 20 89 108 14 46 26 84 98 109 97 80 6 70 95 45 10 24 54 48 12 79 100 44 22 16 34 103 37 5 68 88 92 85 66 15 50 72 60 19 43 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.57 12 0.06 13 0.06 14 0.33 15 0.33 16 0.57 17 0.57 18 0.66 19 0.66 2 -0.57 3 -0.65 30 0.37 31 0.36 32 0.36 33 0.36 34 0.36 35 0.5 36 0.5 4 -0.65 5 -0.57 6 -0.57 7 -0.49 8 -0.99 9 -0.99 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 3 3 5 18 anion 3 4 6 19 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 2 > <PUBCHEM_CONFORMER_ID> 01424F9D00000001 > <PUBCHEM_MMFF94_ENERGY> 20.2849 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.094 > <PUBCHEM_SHAPE_FINGERPRINT> 100836 57 9223229658805133396 10378564 45 12973874889333331128 10447042 23 18113617885386444830 10670039 82 9367076588136282010 10753850 27 18411697716838365619 10803635 8 17312818290947362915 10912923 1 18130235929334446609 11089746 13 12613036136642897564 12523318 42 15123507051937201231 12555020 224 18113898286521468747 12596602 18 15626225710305974667 12616971 3 18270977824937961577 12670543 26 16370719314360280045 13533116 47 18407759227532908114 13862211 1 18410854360622068619 13955234 65 18123757705766626632 1420 369 18342741810215102300 14251740 57 18129666271380899246 14251752 14 17822004273317432125 14528608 73 11963392967988324352 15183329 4 15647047144826015729 15188451 53 16773507863577609223 17834072 32 9871454427294741056 17857418 61 18410853261126219691 17870717 6 16877942772265984947 18222031 100 18342182154828989028 18785283 64 16414335935817705040 20028762 73 18202562899510992102 20374829 77 18410573989963584533 20645477 56 11600007630535863049 220451 1 18411149029759307657 22061861 79 17240482502728588526 22079108 93 14764338349591798620 23402539 116 18413672405219999917 23402655 69 11458421366506593313 23559900 14 17894914087150311921 2767999 5 9079115522917104747 2838139 119 11530759344557029046 2916195 48 12607404382097703947 29717793 49 17385442098928987412 312425 54 17203057300341558403 314194 84 18408892853484574978 351380 3 18411703183614523014 4259306 186 18113339699790180512 49783359 22 17418376896034116805 5104073 3 17774730882666144345 531348 171 18041550352931409207 542803 24 9295289438912836693 559249 180 18410572847787009921 57483677 66 18410577283691609239 59682541 52 15213283219194047802 7062679 6 8214150659433239671 960060 61 17095249116170592260 > <PUBCHEM_SHAPE_MULTIPOLES> 340.85 16.17 1.96 1.26 1.13 0.07 0.01 -9.71 0.12 -0.1 -0.02 0.06 -0.46 -0.64 > <PUBCHEM_SHAPE_SELFOVERLAP> 666.499 > <PUBCHEM_SHAPE_VOLUME> 201.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0064154 (N-gamma-Glutamylglutamine)
