[
  {
    "molid": "mol30333",
    "smiles": "CC1=NN(c2ccccc2)C(=O)C1C(=O)c1cccc([N+](=O)[O-])c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=NN(c2ccccc2)C(=O)[C@H]1C(=O)c1cccc([N+](=O)[O-])c1",
        "std_free_energy": -5.635577201843262,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nn(-c2ccccc2)c(=O)[c-]1C(=O)c1cccc([N+](=O)[O-])c1",
        "std_free_energy": -1.7092859745025635,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.61999988555908,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.62,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]