[
  {
    "molid": "mol32370",
    "smiles": "Nc1ccc(-c2ccc(N=Cc3ccccc3O)cc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(-c2ccc([NH+]=Cc3ccccc3[O-])cc2)cc1",
        "std_free_energy": -2.675872802734375,
        "relative_population": 0.12345968894946502
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1ccc(-c2ccc(N=Cc3ccccc3O)cc2)cc1",
        "std_free_energy": -4.635931015014648,
        "relative_population": 0.8765317346406524
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(-c2ccc(N=Cc3ccccc3O)cc2)cc1",
        "std_free_energy": -5.63328218460083,
        "relative_population": 0.22406107892712077
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccc(-c2ccc([NH+]=Cc3ccccc3O)cc2)cc1",
        "std_free_energy": -6.875361442565918,
        "relative_population": 0.7758800600399917
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc(-c2ccc(N=Cc3ccccc3[O-])cc2)cc1",
        "std_free_energy": 6.254591464996338,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.07,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.6799998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]