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Showing structure for BMDB0063769 (Arginylaspartic acid)
7009611 -OEChem-12242200403D 39 38 0 1 0 0 0 0 0999 V2000 1.1505 -2.0168 1.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1845 2.3827 0.4234 O 0 5 0 0 0 0 0 0 0 0 0 0 3.4257 2.5942 0.7900 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3986 -0.4882 -1.3884 O 0 5 0 0 0 0 0 0 0 0 0 0 3.4104 0.5355 -1.8482 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8048 -3.2673 0.1642 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3853 -0.2719 0.0966 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3074 -0.0532 -0.1561 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.4483 0.2069 -1.2823 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5351 2.0069 0.0143 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2973 -1.9539 -0.3235 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4637 -0.9656 -0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1179 -0.5693 0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8157 -1.4415 0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2289 0.4590 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4603 0.4149 0.7745 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7982 -0.1936 0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3486 1.9476 0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4306 0.7109 -0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2563 -0.0375 -1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1260 -2.1558 -1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1156 -0.0540 -0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2155 -1.4040 -1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3693 -0.1486 1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5394 -1.4572 1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5632 -3.6248 -0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1657 -3.2095 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0588 -3.9758 0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8160 1.3584 0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6479 0.7134 1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3412 0.2135 1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0805 0.0995 -0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7913 -1.2716 0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5945 0.2348 0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2718 -1.0049 -0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4018 -0.7369 -1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2642 0.7682 -1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8221 2.4241 0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3438 2.5833 -0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 18 1 0 0 0 0 3 18 2 0 0 0 0 4 20 1 0 0 0 0 5 20 2 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 32 1 0 0 0 0 8 15 1 0 0 0 0 8 19 2 0 0 0 0 8 35 1 0 0 0 0 9 19 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 19 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 31 1 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 M CHG 4 2 -1 4 -1 6 1 8 1 M END > <PUBCHEM_COMPOUND_CID> 7009611 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 52 17 16 43 51 59 32 72 67 62 60 20 6 30 69 3 49 58 47 28 36 48 63 34 10 19 31 13 4 73 53 24 7 25 71 42 26 68 8 70 54 56 45 65 39 33 15 61 2 74 35 11 21 41 29 40 22 27 57 46 64 44 38 14 37 9 50 12 55 5 66 23 18 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.57 10 -0.97 11 0.56 14 0.57 15 0.33 16 0.19 17 -0.11 18 0.91 19 1.2 2 -0.9 20 0.91 26 0.45 27 0.45 28 0.45 3 -0.9 32 0.37 35 0.45 36 0.45 37 0.45 38 0.45 39 0.45 4 -0.9 5 -0.9 6 -0.85 7 -0.73 8 -0.84 9 -0.97 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <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 18 anion 3 4 5 20 anion 4 8 9 10 19 cation > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 006AF54B00000001 > <PUBCHEM_MMFF94_ENERGY> 24.1976 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.249 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18187083936518657761 10693767 8 17916582020980830831 11089746 13 18411128143533651399 12011746 2 18335423447972822141 12596602 18 14273461362297728741 13911882 115 7853573526175410452 14123255 52 18410849997346629379 14251751 18 14333116495011956405 14341114 328 14273740676451851684 14528608 73 18412255134942481581 15238133 3 18113328692042410336 15342816 4 12535359990747117434 17834072 8 18272656744511732854 18186145 218 18271816768962179962 21069387 34 14979694186213710342 212847 35 18259702289881175882 21315764 119 16343428298257438125 21524375 3 18335422352703777851 221357 26 18272369741717466077 22224240 67 11314320489762492604 22393880 68 18272362071459419085 23558518 356 17973439103140657642 2637199 183 18410294696418771243 3060560 45 18201998807053571294 465052 167 11383834844823015428 474 4 18411410692785085747 633830 44 18338227275437582966 > <PUBCHEM_SHAPE_MULTIPOLES> 357.34 12.18 2.6 1.26 14.6 0.25 -0.27 -5.83 -5.38 -0.48 0.73 -0.89 0.1 0.51 > <PUBCHEM_SHAPE_SELFOVERLAP> 694.417 > <PUBCHEM_SHAPE_VOLUME> 209.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063769 (Arginylaspartic acid)
