[
  {
    "molid": "mol7281",
    "smiles": "Cn1c(N)nc(=O)c([N+](=O)[O-])c1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(N)nc(=O)c([N+](=O)[O-])c1N",
        "std_free_energy": -7.444561004638672,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c(N)nc(=O)c([N+](=O)[O-])c1[NH3+]",
        "std_free_energy": 3.6394786834716797,
        "relative_population": 0.21080539481016325
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c([NH3+])nc(=O)c([N+](=O)[O-])c1N",
        "std_free_energy": 4.08547306060791,
        "relative_population": 0.13495495165168983
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1c(N)[nH+]c(=O)c([N+](=O)[O-])c1N",
        "std_free_energy": 2.5069403648376465,
        "relative_population": 0.654239653538147
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]