[
  {
    "molid": "mol34704",
    "smiles": "CC(=O)CC(=O)C1=NC(C)(C)N([O])C1(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)CC(=O)C1=NC(C)(C)N([O])C1(C)C",
        "std_free_energy": -5.143864154815674,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)CC(=O)C1=NC(C)(C)[NH+]([O])C1(C)C",
        "std_free_energy": 4.990089416503906,
        "relative_population": 0.2835077261643401
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(=O)CC(=O)C1=[NH+]C(C)(C)N([O])C1(C)C",
        "std_free_energy": 4.172976970672607,
        "relative_population": 0.6418481963277107
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.44999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]