[
  {
    "molid": "mol8381",
    "smiles": "CNc1c2ccccc2nc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1c2ccccc2nc2ccccc12",
        "std_free_energy": -4.032622814178467,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1c2ccccc2[nH+]c2ccccc12",
        "std_free_energy": -11.895586013793945,
        "relative_population": 0.5574152638256369
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]c1c2ccccc2nc2ccccc12",
        "std_free_energy": -11.664907455444336,
        "relative_population": 0.44258473617436306
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH2+]c1c2ccccc2[nH+]c2ccccc12",
        "std_free_energy": 21.392276763916016,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.43,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.42999994754791,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]