[
  {
    "molid": "mol21352",
    "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(N)cc2nc2c(C)cccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(N)cc2nc2c(C)cccc12",
        "std_free_energy": -5.082259178161621,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1cc([N-]S(C)(=O)=O)ccc1Nc1c2ccc(N)cc2nc2c(C)cccc12",
        "std_free_energy": 3.944070816040039,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.88,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]