[
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    "molid": "mol14673",
    "smiles": "COc1cc([S+](C)[O-])ccc1-c1nc2ncncc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
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        "smiles": "COc1cc([S@@+](C)[O-])ccc1-c1nc2ncncc2[nH]1",
        "std_free_energy": -6.557904243469238,
        "relative_population": 1.0
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        "smiles": "COc1cc([S@@+](C)[O-])ccc1-c1nc2[nH+]cncc2[nH]1",
        "std_free_energy": 3.0290286540985107,
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        "smiles": "COc1cc([S@@+](C)[O-])ccc1-c1[nH]c2cncnc2[nH+]1",
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        "id": "-1_1",
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        "std_free_energy": -0.5129440426826477,
        "relative_population": 1.0
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.91,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.9099998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.69,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.6900001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]