[
  {
    "molid": "mol8291",
    "smiles": "CSc1nc(C)nc2c1ncn2C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1nc(C)nc2c1ncn2C",
        "std_free_energy": -7.066571235656738,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1nc(C)[nH+]c2c1ncn2C",
        "std_free_energy": 2.335906744003296,
        "relative_population": 0.3669590963390043
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1[nH+]c(C)nc2c1ncn2C",
        "std_free_energy": 2.5677802562713623,
        "relative_population": 0.29101560042949054
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CSc1nc(C)nc2c1[nH+]cn2C",
        "std_free_energy": 2.4062724113464355,
        "relative_population": 0.3420253032315052
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]