[
  {
    "molid": "mol4438",
    "smiles": "Sc1cccc2cccnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Sc1cccc2cccnc12",
        "std_free_energy": -6.453305721282959,
        "relative_population": 0.8664611332488376
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[S-]c1cccc2ccc[nH+]c12",
        "std_free_energy": -4.58328104019165,
        "relative_population": 0.1335388667511625
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Sc1cccc2ccc[nH+]c12",
        "std_free_energy": 3.4414563179016113,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[S-]c1cccc2cccnc12",
        "std_free_energy": -2.0228865146636963,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.33,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.38,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.48,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.45,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.29,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.28999996185303,
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        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
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        "pka_value": 8.32999992370606,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.38000011444092,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.47999954223633,
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        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.11,
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        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.05,
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        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.04999995231628,
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        "data_source": "QSARToolbox"
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        "pka_value": 2.09999990463257,
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        "pka_value": 2.20000004768372,
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        "data_source": "QSARToolbox"
      }
    ]
  }
]