[
  {
    "molid": "mol29611",
    "smiles": "CC/C=C(\\C)C1(CC)C(=O)NC(=O)NC1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC/C=C(\\C)C1(CC)C(=O)NC(=O)NC1=O",
        "std_free_energy": -6.353631019592285,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC/C=C(\\C)C1(CC)C(=O)[N-]C(=O)NC1=O",
        "std_free_energy": -3.737394094467163,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC/C=C(\\C)C1(CC)C(=O)[N-]C(=O)[N-]C1=O",
        "std_free_energy": 7.485321044921875,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 12.0600004196167,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]