[
  {
    "molid": "mol7465",
    "smiles": "CC(C)c1c(O)ncnc1S",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC(C)c1c(O)ncnc1S",
        "std_free_energy": -6.037128448486328,
        "relative_population": 0.9994385684512725
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        "id": "1_1",
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        "smiles": "CC(C)c1c(S)nc[nH+]c1O",
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        "relative_population": 0.6236429445318181
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        "id": "1_2",
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        "smiles": "CC(C)c1c(O)nc[nH+]c1S",
        "std_free_energy": 7.56480598449707,
        "relative_population": 0.376357055468182
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        "id": "-1_1",
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        "smiles": "CC(C)c1c([O-])ncnc1S",
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        "relative_population": 0.7634674031201338
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      {
        "id": "-1_2",
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        "smiles": "CC(C)c1c(O)ncnc1[S-]",
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        "relative_population": 0.2365325968798661
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        "id": "-2_1",
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        "smiles": "CC(C)c1c([O-])ncnc1[S-]",
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        "relative_population": 1.0
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    ],
    "macro_pka_values": [
      {
        "pka_value": 5.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.09999990463257,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -0.66,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.660000026226044,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 12.3,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.3000001907349,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]