[
  {
    "molid": "mol7976",
    "smiles": "CSc1nc2cnc(Cl)cc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1nc2cnc(Cl)cc2[nH]1",
        "std_free_energy": -6.311230659484863,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1[nH]c2cc(Cl)ncc2[nH+]1",
        "std_free_energy": 3.0764150619506836,
        "relative_population": 0.5107650807741562
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1nc2c[nH+]c(Cl)cc2[nH]1",
        "std_free_energy": 3.1194820404052734,
        "relative_population": 0.48923491922584383
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CSc1nc2cnc(Cl)cc2[n-]1",
        "std_free_energy": -1.7473514080047607,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.75,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.32,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]