[
  {
    "molid": "mol7998",
    "smiles": "CCOC1CN(C)c2c([N+](=O)[O-])c(=O)n(C)c(=N)n21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCO[C@H]1CN(C)c2c([N+](=O)[O-])c(=O)n(C)c(=N)n21",
        "std_free_energy": -7.285872936248779,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCO[C@H]1CN(C)c2c([N+](=O)[O-])c(=O)n(C)c(=[NH2+])n21",
        "std_free_energy": 1.6790021657943726,
        "relative_population": 0.20131177573691766
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCO[C@H]1C[NH+](C)c2c([N+](=O)[O-])c(=O)n(C)c(=N)n21",
        "std_free_energy": 0.300886332988739,
        "relative_population": 0.7986882242630824
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]