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Showing structure for BMDB0063936 (Histidinyl-Gamma-glutamate)
131750770 -OEChem-09042101433D 37 37 0 1 0 0 0 0 0999 V2000 -1.7195 -0.9205 1.5554 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8579 0.1019 2.0186 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4843 -1.1096 0.4502 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4529 -0.2804 -1.6650 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0186 -0.6384 -0.0131 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7966 -3.0117 -0.8419 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0537 0.4835 0.4146 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4985 2.1408 -0.8082 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2805 2.2977 -0.6065 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1254 -1.5884 -0.7446 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3309 0.7989 0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6318 -1.3981 -0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2313 0.2164 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6537 1.0910 0.1978 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2989 -1.0108 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0436 0.0532 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9724 -0.1092 0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2278 -0.1441 -0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5820 1.1905 -1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1591 1.8374 0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8453 -1.0951 -1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9649 1.7204 1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5239 0.0996 1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2027 -1.8555 -1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9307 -1.9143 0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5738 -0.7089 -0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9652 0.9282 -0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3933 1.4402 0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2127 -0.7674 -0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8166 -3.1181 -1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3374 -3.4356 -1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6211 -0.0916 1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7839 1.2745 -1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4120 2.3930 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 2.9833 -0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8905 2.4232 0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8612 -1.9163 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 17 2 0 0 0 0 3 18 1 0 0 0 0 3 37 1 0 0 0 0 4 18 2 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 5 29 1 0 0 0 0 6 10 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 16 1 0 0 0 0 7 20 1 0 0 0 0 7 32 1 0 0 0 0 8 14 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 19 1 0 0 0 0 9 20 2 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 14 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 16 19 2 0 0 0 0 19 33 1 0 0 0 0 20 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131750770 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 40 71 19 39 46 118 75 21 109 110 99 127 124 66 85 41 22 50 97 56 119 108 98 35 9 27 123 43 117 13 82 106 120 55 105 74 126 48 59 107 60 49 37 8 69 113 72 36 95 122 4 26 96 31 92 76 87 6 34 88 54 29 84 52 81 78 24 7 128 45 51 68 58 57 67 25 47 101 5 44 2 115 90 10 3 104 53 103 62 38 63 83 80 89 93 70 42 15 77 23 91 111 33 11 129 100 30 32 114 20 14 121 94 17 125 28 116 61 86 64 18 65 112 102 73 12 79 16 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.57 10 0.33 12 0.18 13 0.06 14 0.33 15 0.57 16 -0.33 17 0.57 18 0.66 19 0.08 2 -0.57 20 0.04 29 0.37 3 -0.65 30 0.36 31 0.36 32 0.27 33 0.15 34 0.36 35 0.36 36 0.15 37 0.5 4 -0.57 5 -0.49 6 -0.99 7 0.03 8 -0.99 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 1 7 donor 1 8 cation 1 8 donor 3 3 4 18 anion 3 7 9 20 cation 5 7 9 16 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 18 > <PUBCHEM_CONFORMER_ID> 07DA5B7200000001 > <PUBCHEM_MMFF94_ENERGY> 19.8327 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.033 > <PUBCHEM_SHAPE_FINGERPRINT> 10447042 23 16200153184383410484 10613725 11 18408602535660838138 10753850 27 11599712987985994773 10803635 8 18202281415996664998 11405975 8 18335976549903720426 11796584 16 18131350826257815246 11858739 19 17274829030499729934 12596602 18 15502096336820152153 13237642 15 11674877797103305372 14251732 16 9078821992584431206 14251752 14 18336547132304287310 14573314 32 18272369780503553516 14713325 29 18337956792005518835 14787075 74 10231745708920120214 14848178 5 11959728278495497333 15183329 4 18413386519026695406 15188451 53 10807935929623095108 17349148 13 13901913344745414748 1768 85 13696737899608333942 17834072 8 18202568367383257934 17844677 252 18262806292800177600 17857418 61 12391513074886927268 17959699 21 18408323306720174480 18222031 100 13901914427525664144 200 152 14692853601053965051 20281389 69 18260263036363789669 20621476 91 10879703235585338630 20645477 56 18341894108625966907 20645477 70 15984543437768855448 21202864 24 14418143928058168713 21756936 100 17894346692037004137 23559900 14 17632009845243078936 3004659 81 18272371975854450694 3009799 131 15984814917934675642 32948 21 18272367581617551832 339767 52 11815891241271045677 4325135 7 9511453438272051178 44062 13 18130785710944583766 5283173 99 18201998824323182944 542803 24 18040152929038603090 559249 180 18272083886169674950 59682541 52 16916494840664372933 59755656 520 17168146727943284730 633830 44 17749667493499068194 8988823 20 14692563313474458018 90127 26 18261961850779977472 > <PUBCHEM_SHAPE_MULTIPOLES> 363.21 14.03 2.19 1.26 9.69 0.3 -0.23 -5.41 3.21 -2.2 0.63 0.58 0.04 -0.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 736.342 > <PUBCHEM_SHAPE_VOLUME> 210.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063936 (Histidinyl-Gamma-glutamate)
