[
  {
    "molid": "mol11738",
    "smiles": "CC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)NCC(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)[O-]",
        "std_free_energy": -10.380181312561035,
        "relative_population": 0.9990420612360009
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)O",
        "std_free_energy": -1.3216311931610107,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-]",
        "std_free_energy": -9.833841323852539,
        "relative_population": 0.9999998145455465
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.86,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]