[
  {
    "molid": "mol20632",
    "smiles": "COc1ccnc(C[S+]([O-])c2nc3cscc3[nH]2)c1Br",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccnc(C[S@+]([O-])c2nc3cscc3[nH]2)c1Br",
        "std_free_energy": -5.428564548492432,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc[nH+]c(C[S@+]([O-])c2nc3cscc3[nH]2)c1Br",
        "std_free_energy": 1.3336825370788574,
        "relative_population": 0.3886615890131596
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccnc(C[S@+]([O-])c2[nH]c3cscc3[nH+]2)c1Br",
        "std_free_energy": 0.8807408809661865,
        "relative_population": 0.6113384109868405
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]