[
  {
    "molid": "mol8110",
    "smiles": "CC(=O)Nc1nc(NC(C)=O)c2c(n1)N(C(C)=O)CCN2C(C)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)Nc1nc(NC(C)=O)c2c(n1)N(C(C)=O)CCN2C(C)=O",
        "std_free_energy": -7.13604736328125,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)Nc1nc(NC(C)=O)c2c([nH+]1)N(C(C)=O)CCN2C(C)=O",
        "std_free_energy": 3.6740455627441406,
        "relative_population": 0.4470745187235959
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)Nc1nc2c(c(NC(C)=O)[nH+]1)N(C(C)=O)CCN2C(C)=O",
        "std_free_energy": 3.461547613143921,
        "relative_population": 0.5529254812764042
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]