[
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    "molid": "mol30089",
    "smiles": "O=S(=O)(O)c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1",
    "microspecies": [
      {
        "id": "0_20",
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        "smiles": "O=S(=O)(O)c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1",
        "std_free_energy": 0.2568325996398926,
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        "id": "1_8",
        "charge": 1,
        "smiles": "O=S(=O)(O)c1ccc2cc(/[NH+]=N/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1",
        "std_free_energy": 8.548215866088867,
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        "id": "1_13",
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        "smiles": "O=S(=O)(O)c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3O)ccc2c1",
        "std_free_energy": 8.887324333190918,
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        "id": "1_15",
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        "id": "2_6",
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        "std_free_energy": 13.350805282592773,
        "relative_population": 0.9153883942038671
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      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1cc(/N=N/c2ccc3cc(S(=O)(=O)O)ccc3c2)c(O)c2ncccc12",
        "std_free_energy": -4.948760032653809,
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        "id": "-1_7",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1",
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        "id": "-1_11",
        "charge": -1,
        "smiles": "O=S(=O)(O)c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4cccnc4c3[O-])ccc2c1",
        "std_free_energy": -2.9882473945617676,
        "relative_population": 0.057109537710706336
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      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1ccc2cc(/N=N/c3cc(S(=O)(=O)[O-])c4cccnc4c3[O-])ccc2c1",
        "std_free_energy": -3.8779757022857666,
        "relative_population": 1.0
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      {
        "id": "-2_6",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1ccc2cc(/N=N/c3cc(S(=O)(=O)[O-])c4cccnc4c3O)ccc2c1",
        "std_free_energy": -11.38984489440918,
        "relative_population": 0.9966304696585295
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    ],
    "macro_pka_values": [
      {
        "pka_value": 3.06,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -0.96,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.35,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]