[
  {
    "molid": "mol21155",
    "smiles": "CC(C)CN(C)Cc1cc(C(=O)c2csc(S(N)(=O)=O)c2)ccc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)C[NH+](C)Cc1cc(C(=O)c2csc(S(N)(=O)=O)c2)ccc1[O-]",
        "std_free_energy": -6.4184889793396,
        "relative_population": 0.9718305921098676
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)CN(C)Cc1cc(C(=O)c2csc(S([NH-])(=O)=O)c2)ccc1O",
        "std_free_energy": 1.501184105873108,
        "relative_population": 0.2826861166246972
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(C)CN(C)Cc1cc(C(=O)c2csc(S(N)(=O)=O)c2)ccc1[O-]",
        "std_free_energy": 0.5700077414512634,
        "relative_population": 0.7173138833753028
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]