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Showing structure for BMDB0063957 (Isoleucyl-Gamma-glutamate)
131750772 -OEChem-09042101443D 39 38 0 1 0 0 0 0 0999 V2000 2.2901 1.6882 0.9367 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3816 1.3136 1.6895 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7365 1.2981 -0.7689 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8144 -0.7837 -1.6743 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8340 1.6745 -1.3646 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6852 0.4311 -0.1895 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1547 -1.9562 0.7141 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6514 -0.7719 -0.7881 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9213 0.5575 -1.1210 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5252 -0.6665 0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6460 -1.9272 -0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9618 0.9670 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2817 -1.9481 0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8564 0.1222 1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6481 -0.0868 0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1893 -0.4952 0.6728 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3970 0.6375 0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6187 -0.0541 -0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3161 -1.0001 -1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3460 0.4145 -2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9105 -0.4058 1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2584 0.1387 0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0670 -1.8857 0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9528 -1.9251 -1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1621 -2.8928 -0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8688 -2.2876 -0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9709 -1.7735 1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6034 -2.7520 1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6100 -0.2538 2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0068 1.2032 1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4149 -1.1560 0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8819 0.2665 -0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3078 2.4799 -1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4846 1.4267 -2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9770 -0.1735 1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5244 -0.1463 -1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8968 -2.2665 1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0882 -2.3267 0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0000 1.6052 -1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 17 2 0 0 0 0 3 18 1 0 0 0 0 3 39 1 0 0 0 0 4 18 2 0 0 0 0 5 9 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 6 36 1 0 0 0 0 7 16 1 0 0 0 0 7 37 1 0 0 0 0 7 38 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 12 1 0 0 0 0 9 20 1 0 0 0 0 10 13 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 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131750772 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 87 96 31 121 95 34 84 61 53 17 101 118 22 78 37 107 72 81 5 119 51 7 56 105 2 59 113 52 100 43 111 11 79 68 15 23 93 83 114 29 91 90 8 14 57 44 104 77 82 60 74 62 50 19 98 38 86 120 9 28 26 36 65 30 75 6 4 25 13 115 33 80 102 58 32 76 94 66 99 18 92 63 47 16 48 42 112 71 69 97 3 40 110 27 41 12 20 116 35 24 21 103 106 117 49 67 89 88 70 45 39 64 54 10 108 55 109 85 73 46 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.57 12 0.57 15 0.06 16 0.33 17 0.57 18 0.66 2 -0.57 3 -0.65 33 0.36 34 0.36 36 0.37 37 0.36 38 0.36 39 0.5 4 -0.57 5 -0.99 6 -0.49 7 -0.99 9 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 11 hydrophobe 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 1 7 cation 1 7 donor 3 3 4 18 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 3 > <PUBCHEM_CONFORMER_ID> 07DA5B7400000001 > <PUBCHEM_MMFF94_ENERGY> 22.0723 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.958 > <PUBCHEM_SHAPE_FINGERPRINT> 10447042 23 18413105053003974638 10670039 82 13407069267294142254 11543360 7 18041850639411312309 11796584 16 18261110746891240378 12553582 1 17489039222379545245 12596602 18 14477240461795639087 12892183 10 12967138206958934865 12916748 109 16009037232562887097 13237642 15 13686293578083135991 14251751 18 18334856129906129826 14251764 75 11022379274721401506 14252887 29 16271935887297046604 14863182 85 17917159312610437374 15183329 4 16950561030622699514 15239154 128 13984660373711944069 15788980 27 18413106160825825757 1601671 61 11386367041302663898 17834072 8 16877940516638040511 17857418 61 18201997724779639883 1798214 20 18273495650155902751 18186145 218 15647054893126593173 18222031 100 17132122342029962196 18785283 64 14476091523879361482 200 152 18413390916820005425 20369508 70 18202283628157900248 20645477 70 18261121776641309498 21501925 9 17561084696172900824 22224240 67 17845923088418798426 22646028 1 17632864130954008645 23402539 116 18187364290081538853 23559900 14 17968098642283924120 23596394 208 18408603681905474537 251288 83 16558747906360177114 3060560 45 12324246079324232098 32948 21 16878225281607088342 339767 52 17417798527037612607 4990 188 16732987535124770464 5104073 3 17274544347108875931 5281201 14 17603876636416711853 59682541 52 18268973342479010775 633830 44 16153427280964741715 6442390 28 13182730455750366340 90127 26 16081375171758644149 > <PUBCHEM_SHAPE_MULTIPOLES> 332.01 12.47 1.85 1.38 5.3 0.34 -0.08 4.55 -2.03 -1.44 0.07 0.36 -0.17 -0.44 > <PUBCHEM_SHAPE_SELFOVERLAP> 639.62 > <PUBCHEM_SHAPE_VOLUME> 199.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063957 (Isoleucyl-Gamma-glutamate)
