[
  {
    "molid": "mol24440",
    "smiles": "COCCN(CCOC)CCOC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COCCN(CCOC)CCOC",
        "std_free_energy": -4.3152008056640625,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COCC[NH+](CCOC)CCOC",
        "std_free_energy": -7.110326290130615,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]