[
  {
    "molid": "mol18919",
    "smiles": "COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NS(C)(=O)=O)n2)c(OC)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NS(C)(=O)=O)n2)c(OC)c1",
        "std_free_energy": -6.063547134399414,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c([N-]S(C)(=O)=O)n2)c(OC)c1",
        "std_free_energy": -3.949321746826172,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.28,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]