[
  {
    "molid": "mol3509",
    "smiles": "Nc1ccc2c(c1)Cc1cccc(O)c1-2",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1ccc2c(c1)Cc1cccc(O)c1-2",
        "std_free_energy": -5.775633811950684,
        "relative_population": 0.9999988581143331
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccc2c(c1)Cc1cccc(O)c1-2",
        "std_free_energy": -1.9153878688812256,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc2c(c1)Cc1cccc([O-])c1-2",
        "std_free_energy": 1.9216954708099365,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.8999996185303,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.73000001907349,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]