[
  {
    "molid": "mol12629",
    "smiles": "NCC(=O)N1CCCC1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]CC(=O)N1CCC[C@@H]1C(=O)[O-]",
        "std_free_energy": -11.37159538269043,
        "relative_population": 0.9999752960561208
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CC(=O)N1CCC[C@@H]1C(=O)O",
        "std_free_energy": -2.8720908164978027,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NCC(=O)N1CCC[C@@H]1C(=O)[O-]",
        "std_free_energy": -7.088379859924316,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.49,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.4899998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.83999991416931,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]