[
  {
    "molid": "mol4835",
    "smiles": "CSc1cnc2cncnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1cnc2cncnc2n1",
        "std_free_energy": -6.622607231140137,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1cnc2cnc[nH+]c2n1",
        "std_free_energy": 2.245030403137207,
        "relative_population": 0.4037174124743153
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1cnc2cncnc2[nH+]1",
        "std_free_energy": 3.8331148624420166,
        "relative_population": 0.08248617469447656
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CSc1c[nH+]c2cncnc2n1",
        "std_free_energy": 3.0356101989746094,
        "relative_population": 0.1831188440879171
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CSc1cnc2c[nH+]cnc2n1",
        "std_free_energy": 2.4446017742156982,
        "relative_population": 0.3306775687432911
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.46,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.49000000953674,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]