[
  {
    "molid": "mol31935",
    "smiles": "CCN(CCCOCCOCCc1ccccc1)CCc1ccc(O)c2nc(O)sc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[NH+](CCCOCCOCCc1ccccc1)CCc1ccc([O-])c2nc(O)sc12",
        "std_free_energy": -4.923050880432129,
        "relative_population": 0.29025847495614904
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC[NH+](CCCOCCOCCc1ccccc1)CCc1ccc(O)c2nc([O-])sc12",
        "std_free_energy": -5.790759563446045,
        "relative_population": 0.6912354487492413
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC[NH+](CCCOCCOCCc1ccccc1)CCc1ccc(O)c2nc(O)sc12",
        "std_free_energy": -6.865152835845947,
        "relative_population": 0.9625560065628905
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]