[
  {
    "molid": "mol5077",
    "smiles": "Clc1cc2cccnc2c2ncccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Clc1cc2cccnc2c2ncccc12",
        "std_free_energy": -6.507230281829834,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Clc1cc2cccnc2c2[nH+]cccc12",
        "std_free_energy": -0.5645318031311035,
        "relative_population": 0.5201503365333391
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Clc1cc2ccc[nH+]c2c2ncccc12",
        "std_free_energy": -0.4838867783546448,
        "relative_population": 0.47984966346666086
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.24,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.22,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.2199998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.17999982833862,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.26000022888184,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]