[
  {
    "molid": "mol2875",
    "smiles": "COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)CN(C)C(=O)N2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)CN(C)C(=O)N2",
        "std_free_energy": -6.134026527404785,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccccc1S(=O)(=O)[N-]c1ccc2c(c1)CN(C)C(=O)N2",
        "std_free_energy": -2.326967239379883,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.65,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Novartis"
      }
    ]
  }
]