[
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    "molid": "mol25000",
    "smiles": "CN(C)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1",
    "microspecies": [
      {
        "id": "0_6",
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        "smiles": "C[NH+](C)c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccccc3c2O)cc1",
        "std_free_energy": -0.2515532970428467,
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        "id": "0_10",
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        "id": "1_4",
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        "id": "1_8",
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        "id": "1_9",
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        "smiles": "C[NH+](C)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1",
        "std_free_energy": 7.648489475250244,
        "relative_population": 0.5443183784565913
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      {
        "id": "2_4",
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        "smiles": "CN(C)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1",
        "std_free_energy": 13.749213218688965,
        "relative_population": 0.26731136007634737
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      {
        "id": "2_5",
        "charge": 2,
        "smiles": "C[NH+](C)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3ccccc3c2O)cc1",
        "std_free_energy": 12.794881820678711,
        "relative_population": 0.6941898759823109
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      {
        "id": "3_1",
        "charge": 3,
        "smiles": "C[NH+](C)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1",
        "std_free_energy": 15.993931770324707,
        "relative_population": 1.0
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      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CN(C)c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccccc3c2O)cc1",
        "std_free_energy": -8.791754722595215,
        "relative_population": 0.9895077374200162
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    ],
    "macro_pka_values": [
      {
        "pka_value": 3.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -4.17,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]