[
  {
    "molid": "mol35175",
    "smiles": "CCC1=C(C)C(=O)N/C1=C/c1[nH]c(C(C)(C)c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC1=C(C)C(=O)N/C1=C/c1[nH]c(C(C)(C)c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C",
        "std_free_energy": -3.4087092876434326,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCC1=C(C)C(=O)N/C1=C/c1[nH]c(C(C)(C)c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)[O-])c1C",
        "std_free_energy": -8.38032341003418,
        "relative_population": 0.999943204815908
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.19999980926514,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]