[
  {
    "molid": "mol21190",
    "smiles": "CC(C)CNCc1ccccc1S(=O)(=O)c1csc(S(N)(=O)=O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)CNCc1ccccc1S(=O)(=O)c1csc(S(N)(=O)=O)c1",
        "std_free_energy": -3.556408166885376,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)C[NH2+]Cc1ccccc1S(=O)(=O)c1csc(S(N)(=O)=O)c1",
        "std_free_energy": -7.302719593048096,
        "relative_population": 0.9959961514599367
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)CNCc1ccccc1S(=O)(=O)c1csc(S([NH-])(=O)=O)c1",
        "std_free_energy": 1.8762233257293701,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.98,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]