[
  {
    "molid": "mol34968",
    "smiles": "CC1N=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2NC1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H]1N=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2NC1=O",
        "std_free_energy": -6.388825416564941,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H]1[NH+]=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2NC1=O",
        "std_free_energy": 1.5254695415496826,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@H]1N=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2[N-]C1=O",
        "std_free_energy": 3.4822306632995605,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.789999961853,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.61000001430511,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]