[
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    "molid": "mol12",
    "smiles": "O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O",
        "std_free_energy": -3.026691198348999,
        "relative_population": 0.9726433769736578
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        "id": "1_3",
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        "smiles": "O=C(O)c1cc(/N=[NH+]/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O",
        "std_free_energy": 8.039716720581055,
        "relative_population": 0.19283867225243653
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        "id": "1_13",
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        "smiles": "O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1O",
        "std_free_energy": 7.39786434173584,
        "relative_population": 0.3663929250051988
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        "id": "1_14",
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        "smiles": "O=C(O)c1cc(/[NH+]=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O",
        "std_free_energy": 8.132039070129395,
        "relative_population": 0.1758324573433878
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        "id": "1_17",
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        "smiles": "O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1O",
        "std_free_energy": 7.863898277282715,
        "relative_population": 0.22990642713145445
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      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)ccc1O",
        "std_free_energy": -6.522007942199707,
        "relative_population": 0.9652814990886008
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        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)ccc1[O-]",
        "std_free_energy": 1.765745997428894,
        "relative_population": 1.0
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        "id": "-1_6",
        "charge": -1,
        "smiles": "O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O",
        "std_free_energy": -11.678314208984375,
        "relative_population": 0.9974257749458633
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    ],
    "macro_pka_values": [
      {
        "pka_value": 2.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
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        "pka_value": 2.351,
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        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.485,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.885,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 11.555,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.998,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.785,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]