[
  {
    "molid": "mol14662",
    "smiles": "Cc1ccc(S(=O)(=O)NC(CCC(N)=O)C(=O)O)cc1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccc(S(=O)(=O)N[C@H](CCC(N)=O)C(=O)[O-])cc1",
        "std_free_energy": -10.80251693725586,
        "relative_population": 0.9999974792964588
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1ccc(S(=O)(=O)[N-][C@H](CCC(N)=O)C(=O)[O-])cc1",
        "std_free_energy": 1.1801587343215942,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.8,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 11.8000001907349,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]