[
  {
    "molid": "mol16381",
    "smiles": "O=S(=O)(Nc1ccccc1-c1nccc2ccccc12)c1ccc(Cl)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)(Nc1ccccc1-c1nccc2ccccc12)c1ccc(Cl)cc1",
        "std_free_energy": -6.054011344909668,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=S(=O)([NH2+]c1ccccc1-c1nccc2ccccc12)c1ccc(Cl)cc1",
        "std_free_energy": 2.8080098628997803,
        "relative_population": 0.3719468553550794
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=S(=O)(Nc1ccccc1-c1[nH+]ccc2ccccc12)c1ccc(Cl)cc1",
        "std_free_energy": 2.2841360569000244,
        "relative_population": 0.6280531446449205
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]