[
  {
    "molid": "mol16246",
    "smiles": "NC1CCN(OCc2ccccc2)C1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N[C@@H]1CCN(OCc2ccccc2)C1=O",
        "std_free_energy": -5.375749588012695,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@@H]1CCN(OCc2ccccc2)C1=O",
        "std_free_energy": -6.282797813415527,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]