[
  {
    "molid": "mol4722",
    "smiles": "Cc1nc2c(N)nc(=O)n(C)c2nc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2c(N)nc(=O)n(C)c2nc1C",
        "std_free_energy": -7.601222038269043,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2c(N)nc(=O)n(C)c2[nH+]c1C",
        "std_free_energy": -0.23726385831832886,
        "relative_population": 0.33553021206633016
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc2c([NH3+])nc(=O)n(C)c2nc1C",
        "std_free_energy": 0.36997395753860474,
        "relative_population": 0.18281490398969452
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc2c([nH+]c1C)c(N)nc(=O)n2C",
        "std_free_energy": 0.10481385886669159,
        "relative_population": 0.23832476111769765
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc2c(N)[nH+]c(=O)n(C)c2nc1C",
        "std_free_energy": 0.08402909338474274,
        "relative_population": 0.2433301228262777
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.38,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.66,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]