[
  {
    "molid": "mol16059",
    "smiles": "O=C(O)C1CCCN(CCC=C(c2ccccc2)c2ccccc2)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])[C@H]1CCC[NH+](CCC=C(c2ccccc2)c2ccccc2)C1",
        "std_free_energy": -11.106810569763184,
        "relative_population": 0.9997872878603158
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)[C@H]1CCC[NH+](CCC=C(c2ccccc2)c2ccccc2)C1",
        "std_free_energy": -4.434382438659668,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])[C@H]1CCCN(CCC=C(c2ccccc2)c2ccccc2)C1",
        "std_free_energy": -5.830930233001709,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.36,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.32,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]