[
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    "molid": "mol8201",
    "smiles": "Oc1nc2ncncc2nc1S",
    "microspecies": [
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        "id": "0_8",
        "charge": 0,
        "smiles": "Oc1nc2ncncc2nc1S",
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        "id": "1_1",
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        "smiles": "Oc1nc2[nH+]cncc2nc1S",
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        "id": "1_6",
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        "smiles": "Oc1nc2nc[nH+]cc2nc1S",
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        "id": "1_9",
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        "smiles": "Oc1nc2ncncc2[nH+]c1S",
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        "id": "-1_1",
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        "smiles": "Oc1nc2ncncc2nc1[S-]",
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        "id": "-1_4",
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        "id": "-2_1",
        "charge": -2,
        "smiles": "[O-]c1nc2ncncc2nc1[S-]",
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    ],
    "macro_pka_values": [
      {
        "pka_value": 5.64,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.59,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.76,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.42,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.28,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]