[
  {
    "molid": "mol5086",
    "smiles": "Cc1cc(C)c2ccc3cccnc3c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C)c2ccc3cccnc3c2n1",
        "std_free_energy": -5.187490463256836,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C)c2ccc3ccc[nH+]c3c2n1",
        "std_free_energy": -3.2958691120147705,
        "relative_population": 0.48942056268126094
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(C)c2ccc3cccnc3c2[nH+]1",
        "std_free_energy": -3.33819317817688,
        "relative_population": 0.510579437318739
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.94,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.96000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]