[
  {
    "molid": "mol4642",
    "smiles": "Cc1ccc2ncncc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc2ncncc2c1",
        "std_free_energy": -7.465561866760254,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc2nc[nH+]cc2c1",
        "std_free_energy": 0.6599225401878357,
        "relative_population": 0.40920803516659715
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc2[nH+]cncc2c1",
        "std_free_energy": 0.2926822602748871,
        "relative_population": 0.5907919648334029
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.39000010490417,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.13000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.41,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]