[
  {
    "molid": "mol35693",
    "smiles": "Cc1ccc(N(CCC(=O)O)CCC(=O)O)cc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc([NH+](CCC(=O)[O-])CCC(=O)O)cc1C",
        "std_free_energy": -5.394513130187988,
        "relative_population": 0.9541616490886701
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc([NH+](CCC(=O)O)CCC(=O)O)cc1C",
        "std_free_energy": 3.6078622341156006,
        "relative_population": 0.5948055002852438
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc(N(CCC(=O)O)CCC(O)=[OH+])cc1C",
        "std_free_energy": 3.991729497909546,
        "relative_population": 0.40519449971475613
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.82999992370605,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]