[
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    "molid": "mol14671",
    "smiles": "COc1cc([S+](C)[O-])ccc1-c1nc2nnccc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc([S@@+](C)[O-])ccc1-c1nc2nnccc2[nH]1",
        "std_free_energy": -6.1208343505859375,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
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        "smiles": "COc1cc([S@@+](C)[O-])ccc1-c1nc2[nH+]nccc2[nH]1",
        "std_free_energy": 1.8534057140350342,
        "relative_population": 0.3118161277417684
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc([S@@+](C)[O-])ccc1-c1nc2n[nH+]ccc2[nH]1",
        "std_free_energy": 2.194350004196167,
        "relative_population": 0.22173198766244087
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        "id": "1_3",
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        "smiles": "COc1cc([S@@+](C)[O-])ccc1-c1[nH]c2ccnnc2[nH+]1",
        "std_free_energy": 1.4506645202636719,
        "relative_population": 0.46645188459579073
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        "id": "-1_1",
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        "smiles": "COc1cc([S@@+](C)[O-])ccc1-c1nc2nnccc2[n-]1",
        "std_free_energy": -1.2619067430496216,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.71,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.7049999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.63,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.6300001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]