[
  {
    "molid": "mol13898",
    "smiles": "CC(C)(C)C1C(=O)NC(=O)NC1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)C1C(=O)NC(=O)NC1=O",
        "std_free_energy": -6.636870384216309,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)(C)C1C(=O)NC(=O)NC1=[OH+]",
        "std_free_energy": 11.682881355285645,
        "relative_population": 0.9765786597109632
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC(C)(C)C1C(=[OH+])NC(=O)NC1=[OH+]",
        "std_free_energy": 21.404949188232422,
        "relative_population": 0.500312328298
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC(C)(C)C1C(=O)NC(=[OH+])NC1=[OH+]",
        "std_free_energy": 21.406198501586914,
        "relative_population": 0.499687671702
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)(C)C1C(=O)[N-]C(=O)NC1=O",
        "std_free_energy": -3.676325798034668,
        "relative_population": 0.9904228342057915
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.98,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.88000011444092,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.70000004768372,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]