[
  {
    "molid": "mol23946",
    "smiles": "CC(=O)CC(=O)Nc1ccc([N+](=O)[O-])cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)CC(=O)Nc1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -6.320826053619385,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)[CH-]C(=O)Nc1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -0.039997100830078125,
        "relative_population": 0.5702279298184122
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[CH2-]C(=O)CC(=O)Nc1ccc([N+](=O)[O-])cc1",
        "std_free_energy": 1.2076612710952759,
        "relative_population": 0.16375604434230387
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC(=O)CC(=O)[N-]c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": 0.7224825024604797,
        "relative_population": 0.2660160258392839
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.65,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]