[
  {
    "molid": "mol6485",
    "smiles": "CCOC(=O)CNc1ncccc1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)CNc1ncccc1[N+](=O)[O-]",
        "std_free_energy": -7.49716854095459,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)C[NH2+]c1ncccc1[N+](=O)[O-]",
        "std_free_energy": 5.87780237197876,
        "relative_population": 0.1865214137283182
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOC(=O)CNc1[nH+]cccc1[N+](=O)[O-]",
        "std_free_energy": 4.405028820037842,
        "relative_population": 0.8134785862716819
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]