[
  {
    "molid": "mol5028",
    "smiles": "Cc1cc(N)nc2c1ccc1ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(N)nc2c1ccc1ccccc12",
        "std_free_energy": -5.444578647613525,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc([NH3+])nc2c1ccc1ccccc12",
        "std_free_energy": -3.4261574745178223,
        "relative_population": 0.40800065983101996
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(N)[nH+]c2c1ccc1ccccc12",
        "std_free_energy": -3.798394203186035,
        "relative_population": 0.59199934016898
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.01999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.69999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.74,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]