[
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    "molid": "mol8312",
    "smiles": "CSc1nc2nc(O)ncc2[nH]1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CSc1nc2nc(O)ncc2[nH]1",
        "std_free_energy": -6.3497443199157715,
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        "id": "1_1",
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        "smiles": "CSc1nc2[nH+]c(O)ncc2[nH]1",
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        "smiles": "CSc1nc2nc(O)[nH+]cc2[nH]1",
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        "id": "1_3",
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        "smiles": "CSc1[nH]c2cnc(O)nc2[nH+]1",
        "std_free_energy": 6.860002040863037,
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        "id": "-1_1",
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        "smiles": "CSc1nc2nc(O)ncc2[n-]1",
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        "relative_population": 0.6973856130457815
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        "id": "-1_2",
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        "id": "-2_1",
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        "smiles": "CSc1nc2nc([O-])ncc2[n-]1",
        "std_free_energy": 8.892915725708008,
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    ],
    "macro_pka_values": [
      {
        "pka_value": 7.25,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 12.38,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]