[
  {
    "molid": "mol13004",
    "smiles": "CSC1=NC(C)(C)C(O)=N1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CSC1=NC(C)(C)C(O)=N1",
        "std_free_energy": -6.800651550292969,
        "relative_population": 0.9996033650115731
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CSC1=NC(C)(C)C([O-])=N1",
        "std_free_energy": -0.9962084293365479,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.48,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.4799995,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.47999954223633,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]