[
  {
    "molid": "mol24843",
    "smiles": "CC[N+](O)(CC)c1cccc([N+](=O)[O-])c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[N+]([O-])(CC)c1cccc([N+](=O)[O-])c1",
        "std_free_energy": -5.786591529846191,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[N+](O)(CC)c1cccc([N+](=O)[O-])c1",
        "std_free_energy": 2.014979362487793,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.79,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]