[
  {
    "molid": "mol8368",
    "smiles": "Nc1c2ccccc2nc2cc(Cl)ccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1c2ccccc2nc2cc(Cl)ccc12",
        "std_free_energy": -4.3802595138549805,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1c2ccccc2[nH+]c2cc(Cl)ccc12",
        "std_free_energy": -9.885805130004883,
        "relative_population": 0.5897904307849239
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1c2ccccc2nc2cc(Cl)ccc12",
        "std_free_energy": -9.522706031799316,
        "relative_population": 0.410209569215076
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.29,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.28999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]