[
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    "molid": "mol9887",
    "smiles": "Cn1cnc2[nH]c(=O)[nH]c(=S)c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cnc2[nH]c(=O)[nH]c(=S)c21",
        "std_free_energy": -6.016938209533691,
        "relative_population": 1.0
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        "id": "1_1",
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        "smiles": "Cn1c[nH+]c2[nH]c(=O)[nH]c(=S)c21",
        "std_free_energy": 7.5122151374816895,
        "relative_population": 1.0
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        "id": "2_1",
        "charge": 2,
        "smiles": "Cn1cnc2[nH]c(=[OH+])[nH]c(=[SH+])c21",
        "std_free_energy": 20.857887268066406,
        "relative_population": 0.05075264532605403
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        "id": "2_2",
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        "smiles": "Cn1c[nH+]c2[nH]c(=O)[nH]c(=[SH+])c21",
        "std_free_energy": 17.96453285217285,
        "relative_population": 0.9162764835879468
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      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cn1cnc2[n-]c(=O)[n-]c(=S)c21",
        "std_free_energy": 5.743331432342529,
        "relative_population": 1.0
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        "id": "-1_1",
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        "smiles": "Cn1cnc2[n-]c(=O)[nH]c(=S)c21",
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        "relative_population": 0.2826124805347294
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        "id": "-1_2",
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        "smiles": "Cn1cnc2[nH]c(=O)[n-]c(=S)c21",
        "std_free_energy": -4.974440574645996,
        "relative_population": 0.7173875194652706
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    ],
    "macro_pka_values": [
      {
        "pka_value": 6.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.8000002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 0.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 0.30000001,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 12.1,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]