[
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    "molid": "mol12148",
    "smiles": "O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1",
    "microspecies": [
      {
        "id": "0_17",
        "charge": 0,
        "smiles": "O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1",
        "std_free_energy": 1.2356282472610474,
        "relative_population": 0.9997793267836701
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      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1",
        "std_free_energy": -8.63880729675293,
        "relative_population": 0.567937330243578
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      {
        "id": "-3_11",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1cc(O)c2c([O-])c(N=Nc3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1",
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        "relative_population": 0.06959522175806583
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      {
        "id": "-3_14",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c(O)c1N=Nc1ccccc1[As](=O)([O-])[O-]",
        "std_free_energy": -7.442969799041748,
        "relative_population": 0.1717729558771866
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      {
        "id": "-3_17",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1cc(O)c2c([O-])c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)[O-])cc2c1",
        "std_free_energy": -6.779401779174805,
        "relative_population": 0.08846487326624645
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      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=S(=O)(O)c1cc(O)c2c([O-])c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1",
        "std_free_energy": -8.303757667541504,
        "relative_population": 0.25465789691962826
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      {
        "id": "-2_31",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)[O-])cc2c1",
        "std_free_energy": -9.264814376831055,
        "relative_population": 0.6657923086393531
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      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(S(=O)(=O)[O-])cc2c1",
        "std_free_energy": -2.671516180038452,
        "relative_population": 0.12206139238734212
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      {
        "id": "-1_21",
        "charge": -1,
        "smiles": "O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1",
        "std_free_energy": -4.619666576385498,
        "relative_population": 0.8563460263060898
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.0700000002980232,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.72000002861023,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.1599999666214,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]