[
  {
    "molid": "mol18297",
    "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(Br)ccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(Br)ccc12",
        "std_free_energy": -5.369471549987793,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2cc(Br)ccc12",
        "std_free_energy": -7.956713676452637,
        "relative_population": 0.4976695616219429
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(Br)ccc12",
        "std_free_energy": -7.897309303283691,
        "relative_population": 0.4689667886106668
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]