[
  {
    "molid": "mol8151",
    "smiles": "Cn1c(=O)cnc2c(O)nc(O)nc21",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "Cn1c(=O)cnc2c(O)nc(O)nc21",
        "std_free_energy": -5.683091640472412,
        "relative_population": 0.9999991268532892
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1c(=O)cnc2c([O-])nc(O)nc21",
        "std_free_energy": -3.9241206645965576,
        "relative_population": 0.5202404382170261
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Cn1c(=O)cnc2c(O)nc([O-])nc21",
        "std_free_energy": -3.843069314956665,
        "relative_population": 0.47973781516157477
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cn1c(=O)cnc2c([O-])nc([O-])nc21",
        "std_free_energy": 5.750669956207275,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.79999995231628,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.61999988555908,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 11.7,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.9799995422363,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]