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Showing structure for BMDB0063772 (Arginylglutamic acid)
6995003 -OEChem-12242200433D 42 41 0 1 0 0 0 0 0999 V2000 -0.9739 2.0857 0.7311 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8120 -2.2646 -1.7395 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.0089 -2.4772 0.5252 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6212 -0.9851 1.3951 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.5469 1.0275 1.2897 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2966 3.2847 -0.2095 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8944 0.3497 -0.8083 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6925 -0.0226 0.2720 N 0 3 0 0 0 0 0 0 0 0 0 0 7.0295 -0.3390 -0.3258 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7926 -2.1153 0.7086 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8829 1.9860 -0.8119 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0212 0.9668 -0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3361 0.5513 0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4224 1.5028 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1154 -0.3087 -0.4050 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4343 -0.5064 0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3241 0.2591 -1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6664 -0.2789 -0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9657 -1.8329 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8397 -0.8163 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9742 -0.0666 0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7080 2.2006 -1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7763 0.0656 -1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9192 1.3857 -1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4388 0.1503 1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6559 1.4269 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2407 -0.0990 0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1823 3.6222 -0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 3.2161 0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5902 4.0132 -0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1192 -1.3938 0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6065 -0.7732 1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4001 -0.0249 -1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2315 0.0401 -2.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3243 1.3536 -1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4724 0.2039 -1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7320 -1.3512 -0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7665 0.9302 -0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8621 -0.9219 -0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0967 0.6060 -0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6153 -2.7131 0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9505 -2.5138 1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 19 1 0 0 0 0 3 19 2 0 0 0 0 4 21 1 0 0 0 0 5 21 2 0 0 0 0 6 11 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 33 1 0 0 0 0 8 16 1 0 0 0 0 8 20 2 0 0 0 0 8 38 1 0 0 0 0 9 20 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 20 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 16 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 15 27 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 34 1 0 0 0 0 17 35 1 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 M CHG 4 2 -1 4 -1 6 1 8 1 M END > <PUBCHEM_COMPOUND_CID> 6995003 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 50 4 70 54 6 22 16 96 58 27 51 61 47 81 34 91 37 15 63 69 26 97 82 40 77 57 74 42 43 95 84 101 24 35 83 72 103 10 13 79 105 33 88 78 30 62 67 65 93 68 39 36 66 18 71 92 85 3 2 73 80 104 52 106 14 11 25 38 56 64 45 99 46 21 89 100 28 44 5 59 60 87 86 32 9 90 23 20 76 98 29 94 31 48 19 7 41 12 53 49 102 17 55 8 75 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.57 10 -0.97 11 0.56 14 0.57 15 0.19 16 0.33 18 -0.11 19 0.91 2 -0.9 20 1.2 21 0.91 28 0.45 29 0.45 3 -0.9 30 0.45 33 0.37 38 0.45 39 0.45 4 -0.9 40 0.45 41 0.45 42 0.45 5 -0.9 6 -0.85 7 -0.73 8 -0.84 9 -0.97 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 donor 1 8 donor 1 9 donor 3 2 3 19 anion 3 4 5 21 anion 4 8 9 10 20 cation > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 4 > <PUBCHEM_CONFORMER_ID> 006ABC3B00000001 > <PUBCHEM_MMFF94_ENERGY> 24.2355 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.248 > <PUBCHEM_SHAPE_FINGERPRINT> 11265709 11 18410291406822397812 12553582 1 18261373556192815826 12633257 1 18341333378764332863 13551218 46 18341331076688833150 14251764 30 17603585222732944250 14617045 38 18341334414347901166 15537594 2 18334007285934724122 19489759 90 16128653059466998855 21403212 168 18341334393152022465 22849341 161 18411707598883556176 23035841 295 18408321073801228690 23559900 14 18340474682170072544 23566358 27 17460324479856568477 23622692 88 18341895199141452437 2767999 5 10015860981635943170 2838139 119 10879990246637912634 351380 3 18260823787657712170 5104073 3 17986961945495611091 56633871 153 18341611499171904407 7226269 152 17775568607057352417 8863177 126 17749961097073208611 9981440 41 11455894697360036205 999808 66 17749400255917081035 > <PUBCHEM_SHAPE_MULTIPOLES> 377.92 14.02 2.55 1.21 14.82 0.57 -0.03 -6.94 3.57 0.47 -0.2 -1.24 -0.22 -0.74 > <PUBCHEM_SHAPE_SELFOVERLAP> 731.786 > <PUBCHEM_SHAPE_VOLUME> 223.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063772 (Arginylglutamic acid)
