[
  {
    "molid": "mol7967",
    "smiles": "O=c1nccc2n1CCN2CCO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1nccc2n1CCN2CCO",
        "std_free_energy": -5.673194408416748,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=c1[nH+]ccc2n1CCN2CCO",
        "std_free_energy": -3.583132028579712,
        "relative_population": 0.31611031188379624
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=c1nccc2n1CC[NH+]2CCO",
        "std_free_energy": -4.354837417602539,
        "relative_population": 0.6838896881162039
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]