[
  {
    "molid": "mol34879",
    "smiles": "COc1ncnc2c1N=C(N)C(C)(C)S2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ncnc2c1N=C(N)C(C)(C)S2",
        "std_free_energy": -6.540201187133789,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1[nH+]cnc2c1N=C(N)C(C)(C)S2",
        "std_free_energy": 1.2156586647033691,
        "relative_population": 0.15197985693877708
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ncnc2c1[NH+]=C(N)C(C)(C)S2",
        "std_free_energy": -0.02519065886735916,
        "relative_population": 0.5256298803291508
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1nc[nH+]c2c1N=C(N)C(C)(C)S2",
        "std_free_energy": 0.4636438488960266,
        "relative_population": 0.3223902627320721
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.23000001907349,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]