[
  {
    "molid": "mol5747",
    "smiles": "NC(=NNc1ccc([N+](=O)[O-])cc1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=NNc1ccc([N+](=O)[O-])cc1)c1ccccc1",
        "std_free_energy": -5.1524152755737305,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=N[NH2+]c1ccc([N+](=O)[O-])cc1)c1ccccc1",
        "std_free_energy": -3.6504669189453125,
        "relative_population": 0.5522918839258039
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC(=[NH+]Nc1ccc([N+](=O)[O-])cc1)c1ccccc1",
        "std_free_energy": -3.4405317306518555,
        "relative_population": 0.4477081160741962
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NC(=N[N-]c1ccc([N+](=O)[O-])cc1)c1ccccc1",
        "std_free_energy": 7.1358723640441895,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.79,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]