[
  {
    "molid": "mol4713",
    "smiles": "Cc1nc2c(N)nc(=N)n(C)c2nc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2c(N)nc(=N)n(C)c2nc1C",
        "std_free_energy": -3.0835418701171875,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2c(N)nc(=N)n(C)c2[nH+]c1C",
        "std_free_energy": -5.455904006958008,
        "relative_population": 0.0773766164642384
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc2c([nH+]c1C)c(N)nc(=N)n2C",
        "std_free_energy": -6.243762016296387,
        "relative_population": 0.17012656013030142
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc2c(N)nc(=[NH2+])n(C)c2nc1C",
        "std_free_energy": -5.820074558258057,
        "relative_population": 0.11136968615758815
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc2c(N)[nH+]c(=N)n(C)c2nc1C",
        "std_free_energy": -7.4658203125,
        "relative_population": 0.5774379135587419
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1nc2c([NH3+])nc(=N)n(C)c2nc1C",
        "std_free_energy": -5.261234760284424,
        "relative_population": 0.06368922368913008
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]