[
  {
    "molid": "mol34642",
    "smiles": "c1ccc(C2COCCN3CCOCCOCCN(CCOCCOCC3)CCO2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc([C@@H]2COCCN3CCOCCOCCN(CCOCCOCC3)CCO2)cc1",
        "std_free_energy": -4.805171012878418,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc([C@@H]2COCCN3CCOCCOCC[NH+](CCOCCOCC3)CCO2)cc1",
        "std_free_energy": -7.206830024719238,
        "relative_population": 0.7099092288712254
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc([C@@H]2COCC[NH+]3CCOCCOCCN(CCOCCOCC3)CCO2)cc1",
        "std_free_energy": -6.311886787414551,
        "relative_population": 0.29009077112877457
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.6899995803833,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]