[
  {
    "molid": "mol20630",
    "smiles": "COc1cc(C[S+]([O-])c2nc3cscc3[nH]2)ncc1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(C[S@@+]([O-])c2nc3cscc3[nH]2)ncc1Cl",
        "std_free_energy": -5.587492942810059,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(C[S@@+]([O-])c2nc3cscc3[nH]2)[nH+]cc1Cl",
        "std_free_energy": 1.799607753753662,
        "relative_population": 0.31252673174428375
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(C[S@@+]([O-])c2[nH]c3cscc3[nH+]2)ncc1Cl",
        "std_free_energy": 1.011274814605713,
        "relative_population": 0.6874732682557163
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.44,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]