[
  {
    "molid": "mol16602",
    "smiles": "COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)[nH+]c2c1",
        "std_free_energy": -1.072326898574829,
        "relative_population": 0.4258351221366833
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2[nH]c([S@@+]([O-])Cc3[nH+]cc(C)c(OC)c3C)nc2c1",
        "std_free_energy": -1.3711912631988525,
        "relative_population": 0.5741648778633166
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1ccc2[nH]c([S@@+]([O-])Cc3[nH+]cc(C)c(OC)c3C)[nH+]c2c1",
        "std_free_energy": 8.339412689208984,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]