[
  {
    "molid": "mol4643",
    "smiles": "Cc1ccc2cncnc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc2cncnc2c1",
        "std_free_energy": -7.311645030975342,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc2cnc[nH+]c2c1",
        "std_free_energy": 0.02469923347234726,
        "relative_population": 0.6723530711815666
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc2c[nH+]cnc2c1",
        "std_free_energy": 0.7435462474822998,
        "relative_population": 0.32764692881843344
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.49,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.15000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]