[
  {
    "molid": "mol25197",
    "smiles": "CCCOc1cc[n+]([O-])c(C(=O)O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCOc1cc[n+](O)c(C(=O)[O-])c1",
        "std_free_energy": -1.2228660583496094,
        "relative_population": 0.1568650379653624
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCCOc1cc[n+]([O-])c(C(=O)O)c1",
        "std_free_energy": -2.9046072959899902,
        "relative_population": 0.8431349620346376
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCOc1cc[n+]([O-])c(C(=O)[O-])c1",
        "std_free_energy": -10.99298095703125,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.95000004768372,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.965,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]