[
  {
    "molid": "mol29898",
    "smiles": "NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "[NH-]S(=O)(=O)c1cc([C@]2([O-])[N-]C(=O)c3ccccc32)ccc1Cl",
        "std_free_energy": 6.329978942871094,
        "relative_population": 1.0
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      {
        "id": "-1_1",
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        "smiles": "NS(=O)(=O)c1cc([C@]2([O-])NC(=O)c3ccccc32)ccc1Cl",
        "std_free_energy": -0.7622497081756592,
        "relative_population": 0.46689023303110166
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        "id": "-1_2",
        "charge": -1,
        "smiles": "[NH-]S(=O)(=O)c1cc([C@]2(O)NC(=O)c3ccccc32)ccc1Cl",
        "std_free_energy": 0.16883017122745514,
        "relative_population": 0.18401445302908603
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        "id": "-1_3",
        "charge": -1,
        "smiles": "NS(=O)(=O)c1cc([C@]2(O)[N-]C(=O)c3ccccc32)ccc1Cl",
        "std_free_energy": -0.4715005159378052,
        "relative_population": 0.3490953139398123
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        "id": "-2_1",
        "charge": -2,
        "smiles": "[NH-]S(=O)(=O)c1cc([C@]2(O)[N-]C(=O)c3ccccc32)ccc1Cl",
        "std_free_energy": 5.326688766479492,
        "relative_population": 0.33832153876548904
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      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "NS(=O)(=O)c1cc([C@]2([O-])[N-]C(=O)c3ccccc32)ccc1Cl",
        "std_free_energy": 5.058374404907227,
        "relative_population": 0.44244276125306575
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      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "[NH-]S(=O)(=O)c1cc([C@]2([O-])NC(=O)c3ccccc32)ccc1Cl",
        "std_free_energy": 5.760538101196289,
        "relative_population": 0.21923569998144518
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    ],
    "macro_pka_values": [
      {
        "pka_value": 9.355,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.98,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.82,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]