[
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    "molid": "mol14674",
    "smiles": "COc1cc([S+](C)[O-])ccc1-c1nc2cnncc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc([S@+](C)[O-])ccc1-c1nc2cnncc2[nH]1",
        "std_free_energy": -6.276739597320557,
        "relative_population": 1.0
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      {
        "id": "1_1",
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        "smiles": "COc1cc([S@+](C)[O-])ccc1-c1nc2c[nH+]ncc2[nH]1",
        "std_free_energy": 1.1173083782196045,
        "relative_population": 0.29137526707817585
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        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc([S@+](C)[O-])ccc1-c1[nH]c2cnncc2[nH+]1",
        "std_free_energy": 0.9071274995803833,
        "relative_population": 0.35952829931692004
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        "id": "1_3",
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        "smiles": "COc1cc([S@+](C)[O-])ccc1-c1nc2cn[nH+]cc2[nH]1",
        "std_free_energy": 0.9365721940994263,
        "relative_population": 0.34909643360490394
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      {
        "id": "-1_1",
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        "smiles": "COc1cc([S@+](C)[O-])ccc1-c1nc2cnncc2[n-]1",
        "std_free_energy": -1.5012540817260742,
        "relative_population": 1.0
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.49,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.4899998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.8099999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]