[
  {
    "molid": "mol7845",
    "smiles": "Cc1nc(C(C)(C)C)nc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(C(C)(C)C)nc2ccccc12",
        "std_free_energy": -7.416945934295654,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]c(C(C)(C)C)nc2ccccc12",
        "std_free_energy": 1.2289894819259644,
        "relative_population": 0.435009264369621
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc(C(C)(C)C)[nH+]c2ccccc12",
        "std_free_energy": 0.9675474762916565,
        "relative_population": 0.5649907356303789
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.8199999332428,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]