[
  {
    "molid": "mol30332",
    "smiles": "CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccc([N+](=O)[O-])cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=NN(c2ccccc2)C(=O)[C@H]1C(=O)c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -5.352745532989502,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nn(-c2ccccc2)c(=O)[c-]1C(=O)c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -2.61296010017395,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.48000001907349,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.48,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]