[
  {
    "molid": "mol36368",
    "smiles": "O=C(O)c1c2cccc1COCCOCc1cccc(n1)COCCOC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])c1c2cccc1COCCOCc1cccc([nH+]1)COCCOC2",
        "std_free_energy": -6.476910591125488,
        "relative_population": 0.935783480817004
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(O)c1c2cccc1COCCOCc1cccc(n1)COCCOC2",
        "std_free_energy": -3.7977869510650635,
        "relative_population": 0.06421651918299598
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])c1c2cccc1COCCOCc1cccc(n1)COCCOC2",
        "std_free_energy": -10.299378395080566,
        "relative_population": 0.9999995973379265
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.80000019073486,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.59999990463257,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]