[
  {
    "molid": "mol34797",
    "smiles": "CC(NC(=O)CN(CCN(CC(=O)O)CC(=O)NC(C)c1ccccc1)CC(=O)O)c1ccccc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@H](NC(=O)C[NH+](CCN(CC(=O)O)CC(=O)N[C@H](C)c1ccccc1)CC(=O)[O-])c1ccccc1",
        "std_free_energy": -8.491012573242188,
        "relative_population": 0.2858011124788097
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C[C@H](NC(=O)C[NH+](CC[NH+](CC(=O)[O-])CC(=O)N[C@H](C)c1ccccc1)CC(=O)[O-])c1ccccc1",
        "std_free_energy": -9.37389850616455,
        "relative_population": 0.6910292072185661
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H](NC(=O)C[NH+](CC[NH+](CC(=O)O)CC(=O)N[C@H](C)c1ccccc1)CC(=O)[O-])c1ccccc1",
        "std_free_energy": -1.9375721216201782,
        "relative_population": 0.9837539202749189
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.49000000953674,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]