[
  {
    "molid": "mol24679",
    "smiles": "Cc1ccc(OS(=O)(=O)CC23CCN(CC2)CC3)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(OS(=O)(=O)CC23CCN(CC2)CC3)cc1",
        "std_free_energy": -2.6408770084381104,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(OS(=O)(=O)CC23CC[NH+](CC2)CC3)cc1",
        "std_free_energy": -8.33169937133789,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]