[
  {
    "molid": "mol13518",
    "smiles": "CC(=O)N(C)CC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)N(C)CC(=O)O",
        "std_free_energy": -2.589527130126953,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)N(C)CC(O)=[OH+]",
        "std_free_energy": 11.908150672912598,
        "relative_population": 0.05182704580236155
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=[OH+])N(C)CC(=O)O",
        "std_free_energy": 9.00152587890625,
        "relative_population": 0.9481729541976385
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)N(C)CC(=O)[O-]",
        "std_free_energy": -10.617809295654297,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.49000000953674,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.1600001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.08999991416931,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]