[
  {
    "molid": "mol5756",
    "smiles": "CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH+](C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1",
        "std_free_energy": -3.7316088676452637,
        "relative_population": 0.9842578335531479
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1ccc(/[NH+]=N/c2ccc(S(=O)(=O)O)cc2)cc1",
        "std_free_energy": 10.712787628173828,
        "relative_population": 0.05243326908264978
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        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1ccc(/N=[NH+]/c2ccc(S(=O)(=O)O)cc2)cc1",
        "std_free_energy": 9.417562484741211,
        "relative_population": 0.19147675921408355
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        "id": "1_5",
        "charge": 1,
        "smiles": "C[NH+](C)c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1",
        "std_free_energy": 8.323015213012695,
        "relative_population": 0.572099948455761
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        "id": "1_6",
        "charge": 1,
        "smiles": "CN(C)c1ccc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)[O-])cc2)cc1",
        "std_free_energy": 9.478720664978027,
        "relative_population": 0.18011729169627472
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      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+](C)c1ccc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)[O-])cc2)cc1",
        "std_free_energy": 13.201495170593262,
        "relative_population": 0.7459798842204416
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "CN(C)c1ccc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)O)cc2)cc1",
        "std_free_energy": 14.289082527160645,
        "relative_population": 0.2514165884886171
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      {
        "id": "3_1",
        "charge": 3,
        "smiles": "C[NH+](C)c1ccc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)O)cc2)cc1",
        "std_free_energy": 18.6533203125,
        "relative_population": 1.0
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      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1",
        "std_free_energy": -12.833906173706055,
        "relative_population": 1.0
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    ],
    "macro_pka_values": [
      {
        "pka_value": 3.41,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.46,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.47,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.36100006103516,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.45,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -6.09,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]