[
  {
    "molid": "mol4789",
    "smiles": "Cc1nc2c(=O)ncn(C)c2nc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2c(=O)ncn(C)c2nc1C",
        "std_free_energy": -7.398754119873047,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2c(=O)[nH+]cn(C)c2nc1C",
        "std_free_energy": 2.1920480728149414,
        "relative_population": 0.25184177731629553
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc2c([nH+]c1C)c(=O)ncn2C",
        "std_free_energy": 1.9792543649673462,
        "relative_population": 0.311560870600573
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc2c(=O)ncn(C)c2[nH+]c1C",
        "std_free_energy": 1.6418377161026,
        "relative_population": 0.43659735208313144
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]