[
  {
    "molid": "mol16037",
    "smiles": "O=C(O)C1CCN1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])[C@H]1CC[NH2+]1",
        "std_free_energy": -12.425826072692871,
        "relative_population": 0.9999898559352086
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)[C@H]1CC[NH2+]1",
        "std_free_energy": -1.82632577419281,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])[C@H]1CCN1",
        "std_free_energy": -5.397430419921875,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.54,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.21,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]