[
  {
    "molid": "mol7114",
    "smiles": "Cn1cc(-c2ccc(N)cc2)cnc1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cc(-c2ccc(N)cc2)cnc1=O",
        "std_free_energy": -6.722322463989258,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cc(-c2ccc(N)cc2)c[nH+]c1=O",
        "std_free_energy": -0.12918207049369812,
        "relative_population": 0.37911620223375603
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cc(-c2ccc([NH3+])cc2)cnc1=O",
        "std_free_energy": -0.6224832534790039,
        "relative_population": 0.620883797766244
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]