[
  {
    "molid": "mol21341",
    "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Br)cc2nc2cc(Br)ccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Br)cc2nc2cc(Br)ccc12",
        "std_free_energy": -5.652411937713623,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccc(Br)cc2nc2cc(Br)ccc12",
        "std_free_energy": -6.88727331161499,
        "relative_population": 0.45971377787094164
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Br)cc2[nH+]c2cc(Br)ccc12",
        "std_free_energy": -6.982555389404297,
        "relative_population": 0.5056709450858708
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]