[
  {
    "molid": "mol20636",
    "smiles": "[O-][S+](Cc1ccccn1)c1nc2cscc2[nH]1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[O-][S@+](Cc1ccccn1)c1[nH]c2cscc2[nH+]1",
        "std_free_energy": 1.630676031112671,
        "relative_population": 0.6088797495147906
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[O-][S@+](Cc1cccc[nH+]1)c1nc2cscc2[nH]1",
        "std_free_energy": 2.073281764984131,
        "relative_population": 0.39112025048520943
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[O-][S@+](Cc1cccc[nH+]1)c1[nH]c2cscc2[nH+]1",
        "std_free_energy": 11.088430404663086,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.05,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]