[
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    "molid": "mol13991",
    "smiles": "O=c1[nH]c(=S)[nH]c2nc[nH]c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1[nH]c(=S)[nH]c2nc[nH]c12",
        "std_free_energy": -5.196887016296387,
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      },
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        "id": "-1_1",
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        "smiles": "O=c1[nH]c(=S)[nH]c2nc[n-]c12",
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        "relative_population": 0.11347660647389818
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        "id": "-1_3",
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        "smiles": "O=c1[nH]c(=S)[n-]c2nc[nH]c12",
        "std_free_energy": -5.670037269592285,
        "relative_population": 0.5357375709874949
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        "id": "-2_1",
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        "smiles": "O=c1[n-]c(=S)[n-]c2nc[nH]c12",
        "std_free_energy": 5.050537586212158,
        "relative_population": 0.2620153416641917
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        "id": "-2_2",
        "charge": -2,
        "smiles": "O=c1[n-]c(=S)[nH]c2nc[n-]c12",
        "std_free_energy": 5.236921310424805,
        "relative_population": 0.21746095861683304
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      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=c1[nH]c(=S)[n-]c2nc[n-]c12",
        "std_free_energy": 4.364105224609375,
        "relative_population": 0.5205236997189753
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    ],
    "macro_pka_values": [
      {
        "pka_value": 5.88,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.8800001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.88000011444092,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.27,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]