[
  {
    "molid": "mol36616",
    "smiles": "COC(=O)Nc1ccc(S(=O)(=O)NCCCCCC(=O)O)cc1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC(=O)Nc1ccc(S(=O)(=O)NCCCCCC(=O)[O-])cc1",
        "std_free_energy": -9.183879852294922,
        "relative_population": 0.9998659995849033
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "COC(=O)[N-]c1ccc(S(=O)(=O)NCCCCCC(=O)[O-])cc1",
        "std_free_energy": 0.7522431015968323,
        "relative_population": 0.5820560712820624
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "COC(=O)Nc1ccc(S(=O)(=O)[N-]CCCCCC(=O)[O-])cc1",
        "std_free_energy": 1.0842174291610718,
        "relative_population": 0.4176285737404502
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.47000026702881,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]