[
  {
    "molid": "mol7210",
    "smiles": "Cc1nc(=N)n(C)cc1C(N)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(=N)n(C)cc1C(N)=O",
        "std_free_energy": -3.1240713596343994,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]c(=N)n(C)cc1C(N)=O",
        "std_free_energy": -8.283164024353027,
        "relative_population": 0.4112972048204966
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc(=[NH2+])n(C)cc1C(N)=O",
        "std_free_energy": -8.641769409179688,
        "relative_population": 0.5887027951795034
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]