[
  {
    "molid": "mol23236",
    "smiles": "CCCC[N+](CCCC)(CCCC)Cc1ccc(C(=O)O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCC[N+](CCCC)(CCCC)Cc1ccc(C(=O)[O-])cc1",
        "std_free_energy": -10.821611404418945,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCC[N+](CCCC)(CCCC)Cc1ccc(C(=O)O)cc1",
        "std_free_energy": -3.9475412368774414,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.58,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]