[
  {
    "molid": "mol37432",
    "smiles": "COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OC(C)(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OC(C)(C)C",
        "std_free_energy": -5.6888909339904785,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)OC(C)(C)C",
        "std_free_energy": -5.4598493576049805,
        "relative_population": 0.984947441904765
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.46999979019165,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]