[
  {
    "molid": "mol35820",
    "smiles": "Cc1ccccc1N(CCC(=O)O)CCC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccccc1[NH+](CCC(=O)[O-])CCC(=O)O",
        "std_free_energy": -5.971887111663818,
        "relative_population": 0.9711955842122975
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccccc1[NH+](CCC(=O)O)CCC(=O)O",
        "std_free_energy": 4.225714206695557,
        "relative_population": 0.7012024105022121
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccccc1N(CCC(=O)O)CCC(O)=[OH+]",
        "std_free_energy": 5.078744411468506,
        "relative_population": 0.2987975894977879
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccccc1[NH+](CCC(=O)[O-])CCC(=O)[O-]",
        "std_free_energy": -12.303681373596191,
        "relative_population": 0.9864896415862211
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1ccccc1N(CCC(=O)[O-])CCC(=O)[O-]",
        "std_free_energy": -7.558523654937744,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.95000004768372,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.92000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.17999982833862,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]