[
  {
    "molid": "mol24623",
    "smiles": "CC(=O)OCC12CCN(CC1)CC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)OCC12CCN(CC1)CC2",
        "std_free_energy": -1.1053669452667236,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)OCC12CC[NH+](CC1)CC2",
        "std_free_energy": -9.291147232055664,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.315,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]