[
  {
    "molid": "mol7329",
    "smiles": "Cc1nc(NN)c([N+](=O)[O-])c(NN)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(NN)c([N+](=O)[O-])c(NN)n1",
        "std_free_energy": -6.746144771575928,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc(NN)c([N+](=O)[O-])c(N[NH3+])n1",
        "std_free_energy": 0.19661687314510345,
        "relative_population": 0.185548047703158
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc(NN)c([N+](=O)[O-])c(NN)[nH+]1",
        "std_free_energy": -1.0284755229949951,
        "relative_population": 0.6316947341779813
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc(NN)c([N+](=O)[O-])c([NH2+]N)n1",
        "std_free_energy": 0.2117721438407898,
        "relative_population": 0.18275721811886061
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.40000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]