[
  {
    "molid": "mol25111",
    "smiles": "CNC(=O)c1c(O)c(O)cc(C)[n+]1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNC(=O)c1c([O-])c(O)cc(C)[n+]1C",
        "std_free_energy": -3.575078248977661,
        "relative_population": 0.4651119534988955
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CNC(=O)c1c(O)c([O-])cc(C)[n+]1C",
        "std_free_energy": -3.714857578277588,
        "relative_population": 0.5348880465011044
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNC(=O)c1c(O)c(O)cc(C)[n+]1C",
        "std_free_energy": 4.113813400268555,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.77,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]