[
  {
    "molid": "mol32921",
    "smiles": "CCc1ccc(C(=O)C(C)CN2CCCC2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1ccc(C(=O)[C@H](C)CN2CCCC2)cc1",
        "std_free_energy": -2.7508139610290527,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1ccc(C(=O)[C@H](C)C[NH+]2CCCC2)cc1",
        "std_free_energy": -8.357994079589844,
        "relative_population": 0.9980910186940584
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.18000030517578,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]