[
  {
    "molid": "mol8240",
    "smiles": "CC(=O)Nc1nc(O)c2nc(C)n(C)c2n1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC(=O)Nc1nc(O)c2nc(C)n(C)c2n1",
        "std_free_energy": -7.500535011291504,
        "relative_population": 0.9999149709832432
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)Nc1nc(O)c2nc(C)n(C)c2[nH+]1",
        "std_free_energy": 2.189460039138794,
        "relative_population": 0.45238209535031243
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(=O)Nc1nc2c(nc(C)n2C)c(O)[nH+]1",
        "std_free_energy": 3.0679171085357666,
        "relative_population": 0.18793010222650275
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(=O)Nc1nc(O)c2[nH+]c(C)n(C)c2n1",
        "std_free_energy": 2.418754816055298,
        "relative_population": 0.3596863456183298
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)Nc1nc([O-])c2nc(C)n(C)c2n1",
        "std_free_energy": -1.1524211168289185,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.93,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]