[
  {
    "molid": "mol4426",
    "smiles": "O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O",
        "std_free_energy": 1.4036451578140259,
        "relative_population": 0.8480471381455422
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      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1[O-]",
        "std_free_energy": 3.391003131866455,
        "relative_population": 0.11623084394615495
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1O",
        "std_free_energy": 10.457803726196289,
        "relative_population": 1.0
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      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-]",
        "std_free_energy": -5.513943195343018,
        "relative_population": 0.09770287798002066
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      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1[O-]",
        "std_free_energy": -7.236244201660156,
        "relative_population": 0.5468814340980598
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        "id": "-1_3",
        "charge": -1,
        "smiles": "O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2cccnc2c1O",
        "std_free_energy": -6.805300235748291,
        "relative_population": 0.3554156879219196
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2cccnc2c1[O-]",
        "std_free_energy": -7.5229268074035645,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.95,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.93,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.94,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.94000005722046,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.95000004768372,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.75,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.919,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.605,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.59999990463257,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.62,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]