[
  {
    "molid": "mol8031",
    "smiles": "CC(=O)Cc1nc2nc(N)nc(O)c2n(Cc2ccccc2)c1=O",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CC(=O)Cc1nc2nc(N)nc(O)c2n(Cc2ccccc2)c1=O",
        "std_free_energy": -6.548088073730469,
        "relative_population": 0.9999968695130235
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)Cc1nc2[nH+]c(N)nc(O)c2n(Cc2ccccc2)c1=O",
        "std_free_energy": 7.231939792633057,
        "relative_population": 0.18549713889673633
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)Cc1nc2nc([NH3+])nc(O)c2n(Cc2ccccc2)c1=O",
        "std_free_energy": 7.317169666290283,
        "relative_population": 0.17034223910354432
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(=O)Cc1nc2nc(N)[nH+]c(O)c2n(Cc2ccccc2)c1=O",
        "std_free_energy": 7.253583908081055,
        "relative_population": 0.18152535533135364
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(=O)Cc1[nH+]c2nc(N)nc(O)c2n(Cc2ccccc2)c1=O",
        "std_free_energy": 6.32053279876709,
        "relative_population": 0.46148357002223517
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)Cc1nc2nc(N)nc([O-])c2n(Cc2ccccc2)c1=O",
        "std_free_energy": -2.501187562942505,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.59,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]