[
  {
    "molid": "mol7851",
    "smiles": "Cc1ccc2nc(C)nc(C(N)=O)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc2nc(C)nc(C(N)=O)c2c1",
        "std_free_energy": -7.558455467224121,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc2[nH+]c(C)nc(C(N)=O)c2c1",
        "std_free_energy": 1.5723158121109009,
        "relative_population": 0.7501008188692649
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc2nc(C)[nH+]c(C(N)=O)c2c1",
        "std_free_energy": 2.6714658737182617,
        "relative_population": 0.24989918113073506
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.78999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.15999984741211,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]