[
  {
    "molid": "mol9195",
    "smiles": "O=C(O)CC(S)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)C[C@H](S)C(=O)O",
        "std_free_energy": 0.12156049907207489,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])C[C@H]([S-])C(=O)[O-]",
        "std_free_energy": -4.407162666320801,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(O)C[C@H](S)C(=O)[O-]",
        "std_free_energy": -8.771296501159668,
        "relative_population": 0.7758164051411579
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      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C([O-])C[C@H](S)C(=O)O",
        "std_free_energy": -7.518111228942871,
        "relative_population": 0.22156824118745738
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C([O-])C[C@H](S)C(=O)[O-]",
        "std_free_energy": -12.496756553649902,
        "relative_population": 0.9995227639088129
      }
    ],
    "macro_pka_values": [
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        "pka_value": 3.15,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.165,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.53,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.29999995231628,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.14000010490417,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.27,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.68,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.67,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.44,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.94000005722046,
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        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.6225,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.502,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.73,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.3199996948242,
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        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.6400003433228,
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        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.0900001525879,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.65333333,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]