[
  {
    "molid": "mol7994",
    "smiles": "CCOC1CNc2c([N+](=O)[O-])c(=O)nc(N)n21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCO[C@@H]1CNc2c([N+](=O)[O-])c(=O)nc(N)n21",
        "std_free_energy": -7.202305793762207,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCO[C@@H]1CNc2c([N+](=O)[O-])c(=O)[nH+]c(N)n21",
        "std_free_energy": 4.525884628295898,
        "relative_population": 0.5819597909508513
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCO[C@@H]1C[NH2+]c2c([N+](=O)[O-])c(=O)nc(N)n21",
        "std_free_energy": 5.430703639984131,
        "relative_population": 0.23546972429690793
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCO[C@@H]1CNc2c([N+](=O)[O-])c(=O)nc([NH3+])n21",
        "std_free_energy": 5.685149669647217,
        "relative_population": 0.18257048475224089
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]