[
  {
    "molid": "mol34978",
    "smiles": "CCC(=O)C1(c2cccc(OC(C)=O)c2)CCN(C)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC(=O)C1(c2cccc(OC(C)=O)c2)CCN(C)CC1",
        "std_free_energy": -2.544210910797119,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCC(=O)C1(c2cccc(OC(C)=O)c2)CC[NH+](C)CC1",
        "std_free_energy": -8.286438941955566,
        "relative_population": 0.9966831611167051
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]