[
  {
    "molid": "mol16372",
    "smiles": "O=S(=O)(Nc1ccn(Cc2cccc3ccccc23)n1)c1ccc(Br)s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)(Nc1ccn(Cc2cccc3ccccc23)n1)c1ccc(Br)s1",
        "std_free_energy": -5.406858444213867,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=S(=O)([NH2+]c1ccn(Cc2cccc3ccccc23)n1)c1ccc(Br)s1",
        "std_free_energy": 5.084620475769043,
        "relative_population": 0.8653672558664357
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=S(=O)(Nc1ccn(Cc2cccc3ccccc23)[nH+]1)c1ccc(Br)s1",
        "std_free_energy": 6.945223808288574,
        "relative_population": 0.13463274413356427
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.93,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]