[
  {
    "molid": "mol7205",
    "smiles": "CCCCc1c(O)ncnc1S",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CCCCc1c(O)ncnc1S",
        "std_free_energy": -6.080767631530762,
        "relative_population": 0.9998995888714358
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      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCc1c(S)nc[nH+]c1O",
        "std_free_energy": 7.1471123695373535,
        "relative_population": 0.5082226730284243
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCc1c(O)nc[nH+]c1S",
        "std_free_energy": 7.18000602722168,
        "relative_population": 0.49177732697157567
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCCc1c(O)ncnc1[S-]",
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        "relative_population": 0.296051983860229
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      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCCCc1c([O-])ncnc1S",
        "std_free_energy": -5.0934600830078125,
        "relative_population": 0.703948016139771
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      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CCCCc1c([O-])ncnc1[S-]",
        "std_free_energy": 8.229147911071777,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.14,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.1399998664856,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -1.79999995231628,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 11.96,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.960000038147,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]