[
  {
    "molid": "mol1642",
    "smiles": "CC(=O)c1cc(N)ccc1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)c1cc(N)ccc1[N+](=O)[O-]",
        "std_free_energy": -6.971114635467529,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)c1cc([NH3+])ccc1[N+](=O)[O-]",
        "std_free_energy": 4.751683235168457,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -0.14,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]