[
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    "molid": "mol32094",
    "smiles": "COc1ccc2[nH]c([S+]([O-])Cc3cc(N(C)C)c(F)cn3)nc2c1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1ccc2[nH]c([S@@+]([O-])Cc3cc(N(C)C)c(F)cn3)nc2c1",
        "std_free_energy": -6.620275974273682,
        "relative_population": 0.9994736659078961
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2[nH]c([S@@+]([O-])Cc3cc(N(C)C)c(F)cn3)[nH+]c2c1",
        "std_free_energy": -2.362191677093506,
        "relative_population": 0.35102109994334924
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2[nH]c([S@@+]([O-])Cc3cc([NH+](C)C)c(F)cn3)nc2c1",
        "std_free_energy": -1.4694751501083374,
        "relative_population": 0.14375778122490102
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc2[nH]c([S@@+]([O-])Cc3cc(N(C)C)c(F)c[nH+]3)nc2c1",
        "std_free_energy": -2.677503824234009,
        "relative_population": 0.4811400936064361
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]