[
  {
    "molid": "mol21348",
    "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccncc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccncc12",
        "std_free_energy": -5.5643086433410645,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2ccncc12",
        "std_free_energy": -8.134848594665527,
        "relative_population": 0.44365521435532934
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc[nH+]cc12",
        "std_free_energy": -7.435761451721191,
        "relative_population": 0.22051386518695815
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2ccncc12",
        "std_free_energy": -7.803213596343994,
        "relative_population": 0.3184331994612563
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.94,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]