[
  {
    "molid": "mol646",
    "smiles": "COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1",
        "std_free_energy": -5.310044765472412,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1nc(C)nc(NC(=O)[N-]S(=O)(=O)c2ccccc2Cl)n1",
        "std_free_energy": -10.553600311279297,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.63000011444092,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.63,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]