[
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    "molid": "mol35564",
    "smiles": "Cc1ccc(N=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(N=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])[nH+]c1",
        "std_free_energy": -5.484027862548828,
        "relative_population": 0.7746626296964086
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1ccc(N=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)nc1",
        "std_free_energy": -2.9435067176818848,
        "relative_population": 0.061063021682668674
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1ccc([NH+]=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])nc1",
        "std_free_energy": -3.933138132095337,
        "relative_population": 0.16427434862092274
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccc(N=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])nc1",
        "std_free_energy": -7.603059768676758,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.88800001144409,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]