[
  {
    "molid": "mol4639",
    "smiles": "Cc1ncc2ccccc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ncc2ccccc2n1",
        "std_free_energy": -7.651843547821045,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2ccccc2c[nH+]1",
        "std_free_energy": 0.19744767248630524,
        "relative_population": 0.33797018858294636
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ncc2ccccc2[nH+]1",
        "std_free_energy": -0.47490522265434265,
        "relative_population": 0.6620298114170536
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.95000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.51999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]