[
  {
    "molid": "mol7204",
    "smiles": "CCCCc1nc(O)cc(S)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCc1nc(O)cc(S)n1",
        "std_free_energy": -5.462283611297607,
        "relative_population": 0.9996035422774001
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      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCc1nc(S)cc(O)[nH+]1",
        "std_free_energy": 7.785022735595703,
        "relative_population": 0.5918711459211137
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCc1nc(O)cc(S)[nH+]1",
        "std_free_energy": 8.156728744506836,
        "relative_population": 0.4081288540788863
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      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCCCc1[nH+]c(O)cc(S)[nH+]1",
        "std_free_energy": 20.926876068115234,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CCCCc1nc([O-])cc([S-])n1",
        "std_free_energy": 8.380992889404297,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCCc1nc(O)cc([S-])n1",
        "std_free_energy": -4.785679817199707,
        "relative_population": 0.47693472183901686
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      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCCCc1nc([O-])cc(S)n1",
        "std_free_energy": -4.878006458282471,
        "relative_population": 0.523065278160983
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.30000019073486,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -1.16999995708466,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 12.02,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.1999998092651,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]