[
  {
    "molid": "mol7075",
    "smiles": "Cc1nc(N)c([N+](=O)[O-])c(NN)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(N)c([N+](=O)[O-])c(NN)n1",
        "std_free_energy": -6.963050365447998,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc(N)c([N+](=O)[O-])c([NH2+]N)n1",
        "std_free_energy": 0.8628172874450684,
        "relative_population": 0.0699342642153468
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc(NN)c([N+](=O)[O-])c(N)[nH+]1",
        "std_free_energy": -0.8697350025177002,
        "relative_population": 0.39548308124846965
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc([NH3+])c([N+](=O)[O-])c(NN)n1",
        "std_free_energy": -0.24976837635040283,
        "relative_population": 0.21275502405251304
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1nc(N)c([N+](=O)[O-])c(NN)[nH+]1",
        "std_free_energy": -0.5417186617851257,
        "relative_population": 0.2848867313545782
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.30000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]