[
  {
    "molid": "mol31535",
    "smiles": "C/C(=N\\O)C(=O)NCCN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C/C(=N\\[O-])C(=O)NCC[NH3+]",
        "std_free_energy": -3.6839537620544434,
        "relative_population": 0.5299520263421379
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C/C(=N\\O)C(=O)NCCN",
        "std_free_energy": -3.56400203704834,
        "relative_population": 0.4700479736578621
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C/C(=N\\O)C(=O)NCC[NH3+]",
        "std_free_energy": -9.167778015136719,
        "relative_population": 0.9874184240044551
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C/C(=N\\[O-])C(=O)NCCN",
        "std_free_energy": 3.4650046825408936,
        "relative_population": 0.9049761026630269
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C/C(=N\\O)C(=O)[N-]CCN",
        "std_free_energy": 5.718784809112549,
        "relative_population": 0.09502389733697317
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.32,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.19,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]