[
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    "molid": "mol7438",
    "smiles": "CCCC(C)C1(CC)C(=O)N=C(S)N=C1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC[C@@H](C)[C@]1(CC)C(=O)N=C(S)N=C1O",
        "std_free_energy": -4.927305698394775,
        "relative_population": 0.9999531244535979
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        "id": "1_1",
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        "smiles": "CCC[C@@H](C)[C@]1(CC)C(=O)[NH+]=C(S)N=C1O",
        "std_free_energy": 8.431056022644043,
        "relative_population": 0.8380471695296186
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        "id": "1_2",
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        "smiles": "CCC[C@@H](C)[C@]1(CC)C(=O)N=C(S)[NH+]=C1O",
        "std_free_energy": 10.074825286865234,
        "relative_population": 0.16195283047038145
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        "id": "-1_1",
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        "smiles": "CCC[C@@H](C)[C@]1(CC)C(=O)N=C([S-])N=C1O",
        "std_free_energy": -4.567852973937988,
        "relative_population": 0.3235720022895884
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        "id": "-1_2",
        "charge": -1,
        "smiles": "CCC[C@@H](C)[C@]1(CC)C(=O)N=C(S)N=C1[O-]",
        "std_free_energy": -5.305257320404053,
        "relative_population": 0.6764279977104116
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        "id": "-2_1",
        "charge": -2,
        "smiles": "CCC[C@@H](C)[C@]1(CC)C(=O)N=C([S-])N=C1[O-]",
        "std_free_energy": 7.1129984855651855,
        "relative_population": 1.0
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    ],
    "macro_pka_values": [
      {
        "pka_value": 7.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.44999980926514,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.45,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 12.3100004196167,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]