[
  {
    "molid": "mol18265",
    "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccc(C)cc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccc(C)cc12",
        "std_free_energy": -4.9718217849731445,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2ccc(C)cc12",
        "std_free_energy": -9.077678680419922,
        "relative_population": 0.4206401434332575
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2ccc(C)cc12",
        "std_free_energy": -9.33551025390625,
        "relative_population": 0.5443591740779719
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]