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Showing structure for BMDB0063787 (Arginyl-Gamma-glutamate)
131750732 -OEChem-09042101363D 43 42 0 1 0 0 0 0 0999 V2000 -1.0529 -0.9637 1.1166 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6263 -0.6137 1.8431 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4311 0.8172 -1.8842 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9954 2.2425 -0.2130 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7733 -0.7823 -0.3205 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3807 -2.5650 -1.5665 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6882 0.0738 1.3424 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2191 0.4871 0.3631 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1785 0.0816 1.5298 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2772 1.6118 -0.1568 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8982 -0.7154 -1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4332 -1.1308 -1.2707 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0960 0.7800 -0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2939 -0.2655 0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1427 -0.4380 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5810 -0.9394 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6741 -0.1180 0.3020 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5503 1.2261 -0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7881 -0.6299 0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7328 1.1077 -0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4787 0.7339 0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3381 -1.2964 -0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4691 -0.9722 -1.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0049 -0.5660 -2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5964 1.3599 -1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6000 1.0388 0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0828 0.6147 1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3068 -1.1270 1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3357 -1.3079 -0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0644 0.4443 -0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9296 -1.0092 -0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5809 2.3038 -0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0355 1.0311 -1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0422 -0.7842 -1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4240 -2.8303 -1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9375 -2.7631 -2.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6146 0.0896 0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6819 -0.7248 1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4575 1.6154 -2.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7255 -0.5984 2.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1644 0.2594 1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9213 2.1772 -0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2587 1.7225 0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 19 2 0 0 0 0 3 20 1 0 0 0 0 3 39 1 0 0 0 0 4 20 2 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 5 34 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 17 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 18 1 0 0 0 0 8 21 2 0 0 0 0 9 21 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 21 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 13 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 13 18 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 27 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 15 30 1 0 0 0 0 17 20 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131750732 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 46 42 115 41 79 65 47 109 133 112 119 124 85 17 24 8 120 135 122 50 74 90 107 54 34 63 136 81 40 76 94 152 67 78 126 99 130 49 20 108 131 21 61 82 80 148 98 141 29 140 104 10 52 100 23 87 96 31 51 19 37 114 92 13 35 158 14 60 116 106 56 77 16 132 155 2 72 129 11 125 91 73 55 59 110 5 68 95 117 150 113 69 121 105 32 9 143 62 58 57 33 144 27 156 88 157 139 36 30 15 134 18 123 153 39 70 75 3 66 149 102 48 28 43 84 127 83 7 53 93 111 138 4 89 64 128 45 26 101 25 44 71 154 151 118 147 38 146 103 6 145 86 137 12 97 142 22 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.57 10 -0.85 12 0.33 15 0.06 16 0.57 17 0.33 18 0.25 19 0.57 2 -0.57 20 0.66 21 0.55 3 -0.65 34 0.37 35 0.36 36 0.36 37 0.36 38 0.36 39 0.5 4 -0.57 40 0.4 41 0.4 42 0.4 43 0.4 5 -0.49 6 -0.99 7 -0.99 8 -0.7 9 -0.85 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 1 9 donor 3 3 4 20 anion 4 8 9 10 21 cation > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 6 > <PUBCHEM_CONFORMER_ID> 07DA5B4C00000001 > <PUBCHEM_MMFF94_ENERGY> 31.9362 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.093 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17748829622150972617 10613725 11 14908178647018252681 106641 1 16370731443384847225 10753850 27 8718823193884162717 10835480 77 16056585612979829466 11823591 26 18271517624927928375 11858739 19 11959730473518781796 12596602 18 17458622272880258833 12616971 3 18040980857474286742 12670543 26 14908181941120992591 13177829 20 17603590733782269577 13668630 136 11096166340087273749 13914758 101 11023837167041119555 13964095 4 13686296872813500257 14251732 16 17095245826014751017 14251740 57 11386905768121026024 14251752 14 12535348970130087225 14251757 52 18411700946374697449 14251764 18 17895197731475273391 15119646 104 10663832883361905909 15183329 4 14261355734532028463 15188451 53 8790893960629063492 15475509 8 15841558457219945233 16760501 71 17385732438539232588 17834072 8 15482666879809115339 18006028 8 11458429029107895023 18222031 100 11095883787580056970 19784866 240 11312057668635418587 200 152 12247679396036984502 20281389 69 18341043047496706584 20621476 66 17846778516157992905 20621476 78 11959737066357027908 21637258 2 7853571297113328967 22079108 93 17022903462633524186 2215653 11 15195569013492573494 22224240 67 17022903445944356771 23198884 109 14333408944025499659 23559900 14 14907884012014249674 2838139 119 18339347613414901764 29717793 49 13398630563158955330 3004659 81 11815890150354159541 3009799 131 14836117771609642458 4340502 62 16877944910263101170 5104073 3 16950837133370861392 59682541 35 16081379574115972849 59682541 52 15195291893507375364 59755656 215 14405189447557645661 > <PUBCHEM_SHAPE_MULTIPOLES> 378.81 20.39 1.65 1.49 6.28 0.16 0.05 -12.56 3.33 0.23 -0.69 -0.37 0.23 -1.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 735.353 > <PUBCHEM_SHAPE_VOLUME> 225.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063787 (Arginyl-Gamma-glutamate)
