[
  {
    "molid": "mol7106",
    "smiles": "CSc1nccc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1nccc(N)n1",
        "std_free_energy": -6.1441779136657715,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1nccc(N)[nH+]1",
        "std_free_energy": -1.2507234811782837,
        "relative_population": 0.27711378648869794
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1nccc([NH3+])n1",
        "std_free_energy": -1.4304780960083008,
        "relative_population": 0.3316840364142346
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CSc1nc(N)cc[nH+]1",
        "std_free_energy": -1.595519781112671,
        "relative_population": 0.39120217709706756
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.89,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.8899998664856,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]