[
  {
    "molid": "mol7480",
    "smiles": "Cc1cc(C)nc(NC(C)C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C)nc(NC(C)C)n1",
        "std_free_energy": -5.500852584838867,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C)[nH+]c(NC(C)C)n1",
        "std_free_energy": -3.2172796726226807,
        "relative_population": 0.5526452789079925
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(C)nc([NH2+]C(C)C)n1",
        "std_free_energy": -3.0059151649475098,
        "relative_population": 0.44735472109200747
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.23,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]