[
  {
    "molid": "mol28504",
    "smiles": "Nc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1",
        "std_free_energy": -7.062251091003418,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc(NS(=O)(=O)c2ccc([NH3+])cc2)cc1",
        "std_free_energy": 1.2864278554916382,
        "relative_population": 0.15578036525446937
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc([NH2+]S(=O)(=O)c2ccc(N)cc2)cc1",
        "std_free_energy": 1.5742335319519043,
        "relative_population": 0.11682083352512548
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2ccc([NH3+])cc2)cc1",
        "std_free_energy": -0.254599928855896,
        "relative_population": 0.7273988012204051
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1ccc(NS(=O)(=O)c2ccc([NH3+])cc2)cc1",
        "std_free_energy": 10.080134391784668,
        "relative_population": 0.7814883662801614
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Nc1ccc([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)cc1",
        "std_free_energy": 11.521162986755371,
        "relative_population": 0.18496593414805507
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc([N-]S(=O)(=O)c2ccc(N)cc2)cc1",
        "std_free_energy": -0.6656967401504517,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.22,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.85,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]