[
  {
    "molid": "mol4646",
    "smiles": "CSc1ncnc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1ncnc2ccccc12",
        "std_free_energy": -7.135232925415039,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1nc[nH+]c2ccccc12",
        "std_free_energy": 2.439289093017578,
        "relative_population": 0.5896508320577867
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1[nH+]cnc2ccccc12",
        "std_free_energy": 2.8018112182617188,
        "relative_population": 0.4103491679422132
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.97000002861023,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]