[
  {
    "molid": "mol34568",
    "smiles": "c1c(N2CCOCC2)cc(N2CCOCC2)cc1N1CCOCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1c(N2CCOCC2)cc(N2CCOCC2)cc1N1CCOCC1",
        "std_free_energy": -7.346797943115234,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1c(N2CCOCC2)cc([NH+]2CCOCC2)cc1N1CCOCC1",
        "std_free_energy": -4.549499988555908,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1c(N2CCOCC2)cc([NH+]2CCOCC2)cc1[NH+]1CCOCC1",
        "std_free_energy": 6.410684585571289,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.40000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.07000005245209,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.45000004768372,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]