[
  {
    "molid": "mol36839",
    "smiles": "CCCCCCCCCCCc1cc[n+](CC(=O)O)cc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCCCCCCCCCCc1cc[n+](CC(=O)[O-])cc1",
        "std_free_energy": -11.066336631774902,
        "relative_population": 0.9999997009354599
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCCCCCCCCc1cc[n+](CC(=O)O)cc1",
        "std_free_energy": -0.38637787103652954,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.52999997138977,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]