[
  {
    "molid": "mol31392",
    "smiles": "CN(O)C(=O)CCN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(O)C(=O)CCN",
        "std_free_energy": -3.2472493648529053,
        "relative_population": 0.3880658066381521
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN([O-])C(=O)CC[NH3+]",
        "std_free_energy": -3.7026991844177246,
        "relative_population": 0.611934193361848
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(O)C(=O)CC[NH3+]",
        "std_free_energy": -8.798226356506348,
        "relative_population": 0.998098620255665
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN([O-])C(=O)CCN",
        "std_free_energy": 3.103343963623047,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.88,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]