[
  {
    "molid": "mol4422",
    "smiles": "O=S(=O)(O)c1cc(I)c(O)c2ncccc12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=S(=O)(O)c1cc(I)c(O)c2ncccc12",
        "std_free_energy": -0.32125014066696167,
        "relative_population": 0.8364421891854419
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=S(=O)([O-])c1cc(I)c(O)c2[nH+]cccc12",
        "std_free_energy": 1.3321665525436401,
        "relative_population": 0.16009072959261617
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1cc(I)c(O)c2ncccc12",
        "std_free_energy": -7.6105122566223145,
        "relative_population": 0.9540739137058112
      },
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        "id": "-2_1",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1cc(I)c([O-])c2ncccc12",
        "std_free_energy": -4.731645584106445,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.514,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.61,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.42,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.45,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.22,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.5,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.41,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.96,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.51,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.50999999046326,
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        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.42000007629395,
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        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.51399993896484,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.505,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.417,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.768,
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        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.267,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.15,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.9,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.11,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.1,
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        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.46,
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        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.26999998092651,
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        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.42000007629395,
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        "data_source": "QSARToolbox"
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        "pka_value": 7.41699981689453,
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        "data_source": "QSARToolbox"
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]