[
  {
    "molid": "mol16164",
    "smiles": "Cc1ccc2nc(C)nc(O)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc2nc(C)nc(O)c2c1",
        "std_free_energy": -7.546916484832764,
        "relative_population": 0.999968945075831
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc2nc(C)[nH+]c(O)c2c1",
        "std_free_energy": 2.4975035190582275,
        "relative_population": 0.2551353847368047
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc2[nH+]c(C)nc(O)c2c1",
        "std_free_energy": 1.4260953664779663,
        "relative_population": 0.7448646152631953
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccc2nc(C)nc([O-])c2c1",
        "std_free_energy": 0.886086642742157,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]