[
  {
    "molid": "mol20628",
    "smiles": "Cc1ccc(C[S+]([O-])c2nc3cscc3[nH]2)nc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(C[S@@+]([O-])c2[nH]c3cscc3[nH+]2)nc1",
        "std_free_energy": 0.7674343585968018,
        "relative_population": 0.5836988962415838
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc(C[S@@+]([O-])c2nc3cscc3[nH]2)[nH+]c1",
        "std_free_energy": 1.1054108142852783,
        "relative_population": 0.4163011037584162
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1ccc(C[S@@+]([O-])c2[nH]c3cscc3[nH+]2)[nH+]c1",
        "std_free_energy": 10.499597549438477,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.26,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]