[
  {
    "molid": "mol18305",
    "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ncccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ncccc12",
        "std_free_energy": -5.691861152648926,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2ncccc12",
        "std_free_energy": -6.3243818283081055,
        "relative_population": 0.42381475524370393
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2ncccc12",
        "std_free_energy": -6.012956619262695,
        "relative_population": 0.31040293776354055
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2[nH+]cccc12",
        "std_free_energy": -5.718026161193848,
        "relative_population": 0.23112086403953908
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.09,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]