[
  {
    "molid": "mol7213",
    "smiles": "Cc1ncc(C(N)=O)c(N(C)C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ncc(C(N)=O)c(N(C)C)n1",
        "std_free_energy": -7.145062446594238,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc(N(C)C)c(C(N)=O)c[nH+]1",
        "std_free_energy": -0.9385572671890259,
        "relative_population": 0.22413285308504563
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ncc(C(N)=O)c([NH+](C)C)n1",
        "std_free_energy": -1.7011351585388184,
        "relative_population": 0.48049501873678063
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ncc(C(N)=O)c(N(C)C)[nH+]1",
        "std_free_energy": -1.2145543098449707,
        "relative_population": 0.29537212817817377
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.93,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]