[
  {
    "molid": "mol7535",
    "smiles": "Oc1nc(O)c(CCN2CCOCC2)c(O)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[O-]c1nc(O)nc(O)c1CC[NH+]1CCOCC1",
        "std_free_energy": -5.458961486816406,
        "relative_population": 0.44872470909261997
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Oc1nc(O)c(CCN2CCOCC2)c(O)n1",
        "std_free_energy": -5.3835129737854,
        "relative_population": 0.41611475126711667
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "[O-]c1nc(O)c(CC[NH+]2CCOCC2)c(O)n1",
        "std_free_energy": -4.259006977081299,
        "relative_population": 0.13515943341926787
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[O-]c1nc(O)nc(O)c1CCN1CCOCC1",
        "std_free_energy": -3.592839002609253,
        "relative_population": 0.5615694720969898
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "[O-]c1nc(O)c(CCN2CCOCC2)c(O)n1",
        "std_free_energy": -3.343930721282959,
        "relative_population": 0.4378284693160287
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.37,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]