[
  {
    "molid": "mol20282",
    "smiles": "COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1",
        "std_free_energy": -6.264588356018066,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)[nH+]1",
        "std_free_energy": 5.648040771484375,
        "relative_population": 0.29462547761335656
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(NS(=O)(=O)c2ccc(N)cc2)[nH+]c(OC)n1",
        "std_free_energy": 6.4577107429504395,
        "relative_population": 0.13110978306119966
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc(NS(=O)(=O)c2ccc([NH3+])cc2)nc(OC)n1",
        "std_free_energy": 5.354891300201416,
        "relative_population": 0.3949876322403377
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cc([NH2+]S(=O)(=O)c2ccc(N)cc2)nc(OC)n1",
        "std_free_energy": 6.144813060760498,
        "relative_population": 0.1792771070851062
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "COc1cc(NS(=O)(=O)c2ccc([NH3+])cc2)nc(OC)[nH+]1",
        "std_free_energy": 16.361648559570312,
        "relative_population": 0.7424716391735503
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "COc1cc([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)nc(OC)n1",
        "std_free_energy": 17.983200073242188,
        "relative_population": 0.14670637788112983
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1cc([N-]S(=O)(=O)c2ccc(N)cc2)nc(OC)n1",
        "std_free_energy": -5.393734931945801,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.98,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.135,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.125,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]