[
  {
    "molid": "mol25112",
    "smiles": "CNC(=O)c1c(O)c(=O)cc(C)n1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNC(=O)c1c(O)c(=O)cc(C)n1C",
        "std_free_energy": -7.0916829109191895,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNC(=O)c1c(O)c(=[OH+])cc(C)n1C",
        "std_free_energy": 2.84348726272583,
        "relative_population": 0.8843106449580528
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNC(=[OH+])c1c(O)c(=O)cc(C)n1C",
        "std_free_energy": 4.877387046813965,
        "relative_population": 0.11568935504194724
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CNC(=O)c1c([O-])c(=O)cc(C)n1C",
        "std_free_energy": -2.1066484451293945,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.44,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.77,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]