[
  {
    "molid": "mol21332",
    "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(Br)c(N)cc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(Br)c(N)cc12",
        "std_free_energy": -5.625227451324463,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2cc(Br)c(N)cc12",
        "std_free_energy": -8.165802001953125,
        "relative_population": 0.41865392288575637
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(Br)c(N)cc12",
        "std_free_energy": -7.959054470062256,
        "relative_population": 0.3404598102454629
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(Br)c([NH3+])cc12",
        "std_free_energy": -7.512179851531982,
        "relative_population": 0.21776629980197912
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]