[
  {
    "molid": "mol7130",
    "smiles": "NNc1nc(Cc2ccccc2)nc(NN)c1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NNc1nc(Cc2ccccc2)nc(NN)c1[N+](=O)[O-]",
        "std_free_energy": -7.0762529373168945,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NNc1nc(Cc2ccccc2)[nH+]c(NN)c1[N+](=O)[O-]",
        "std_free_energy": 0.6181954145431519,
        "relative_population": 0.48817736156691427
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NNc1nc(Cc2ccccc2)nc([NH2+]N)c1[N+](=O)[O-]",
        "std_free_energy": 1.410382628440857,
        "relative_population": 0.22107269227578916
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NNc1nc(Cc2ccccc2)nc(N[NH3+])c1[N+](=O)[O-]",
        "std_free_energy": 1.1364105939865112,
        "relative_population": 0.2907499461572965
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.06,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]