[
  {
    "molid": "mol12787",
    "smiles": "c1cc(N2CCOCC2)ccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1cc(N2CCOCC2)ccn1",
        "std_free_energy": -3.734832286834717,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1cc(N2CCOCC2)cc[nH+]1",
        "std_free_energy": -9.386096954345703,
        "relative_population": 0.9266647868820561
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1cc([NH+]2CCOCC2)ccn1",
        "std_free_energy": -6.849545955657959,
        "relative_population": 0.0733352131179438
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.79,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.77999973297119,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.81999969482422,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]