[
  {
    "molid": "mol36622",
    "smiles": "COC(=O)[C@H]1[C@@H](OC(=O)c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)[C@H]1[C@@H](OC(=O)c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2C",
        "std_free_energy": -3.4499573707580566,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)[C@H]1[C@@H](OC(=O)c2ccc(C)cc2)C[C@@H]2CC[C@H]1[NH+]2C",
        "std_free_energy": -7.734574317932129,
        "relative_population": 0.9984267341052439
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.05000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]