[
  {
    "molid": "mol7023",
    "smiles": "Nc1ncc(-c2ccc(Cl)cc2)cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncc(-c2ccc(Cl)cc2)cn1",
        "std_free_energy": -8.335284233093262,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ncc(-c2ccc(Cl)cc2)cn1",
        "std_free_energy": -0.23116883635520935,
        "relative_population": 0.49652100008514094
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ncc(-c2ccc(Cl)cc2)c[nH+]1",
        "std_free_energy": -0.24508506059646606,
        "relative_population": 0.503478999914859
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.14,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.14000010490417,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]