[
  {
    "molid": "mol38502",
    "smiles": "N=C(NN=Cc1ccccc1O)N[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N=C([N-][N+](=O)[O-])NN=Cc1ccccc1O",
        "std_free_energy": -6.315117359161377,
        "relative_population": 0.9540228267083721
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N=C([N-][N+](=O)[O-])NN=Cc1ccccc1[O-]",
        "std_free_energy": -0.5275868773460388,
        "relative_population": 0.8705260516975353
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "[N-]=C([N-][N+](=O)[O-])NN=Cc1ccccc1O",
        "std_free_energy": 2.117410898208618,
        "relative_population": 0.06181214773794425
      },
      {
        "id": "-2_5",
        "charge": -2,
        "smiles": "N=C([N-]N=Cc1ccccc1O)[N-][N+](=O)[O-]",
        "std_free_energy": 2.11901593208313,
        "relative_population": 0.0617130167225686
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]