[
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    "molid": "mol32092",
    "smiles": "COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(N(C)C)c3Cl)nc2c1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(N(C)C)c3Cl)nc2c1",
        "std_free_energy": -6.125277996063232,
        "relative_population": 0.9990686911387548
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      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(N(C)C)c3Cl)[nH+]c2c1",
        "std_free_energy": -4.040511131286621,
        "relative_population": 0.35638365582768944
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c([NH+](C)C)c3Cl)nc2c1",
        "std_free_energy": -4.039316177368164,
        "relative_population": 0.3559580481231255
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc2[nH]c([S@@+](O)Cc3ncc(C)c(N(C)C)c3Cl)nc2c1",
        "std_free_energy": -2.3626699447631836,
        "relative_population": 0.06656418358983754
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1ccc2[nH]c([S@@+]([O-])Cc3[nH+]cc(C)c(N(C)C)c3Cl)nc2c1",
        "std_free_energy": -3.56309175491333,
        "relative_population": 0.2210941124593476
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.92,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]