[
  {
    "molid": "mol7032",
    "smiles": "CNc1nc(N)n(C)c(=O)c1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nc(N)n(C)c(=O)c1[N+](=O)[O-]",
        "std_free_energy": -7.733333587646484,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1nc([NH3+])n(C)c(=O)c1[N+](=O)[O-]",
        "std_free_energy": 6.754748344421387,
        "relative_population": 0.2781786136038958
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]c1nc(N)n(C)c(=O)c1[N+](=O)[O-]",
        "std_free_energy": 6.592560768127441,
        "relative_population": 0.32716053352783236
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1[nH+]c(N)n(C)c(=O)c1[N+](=O)[O-]",
        "std_free_energy": 6.404984951019287,
        "relative_population": 0.3946608528682718
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -0.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]