[
  {
    "molid": "mol12379",
    "smiles": "Sc1ccnc(S)n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Sc1ccnc(S)n1",
        "std_free_energy": -4.835709571838379,
        "relative_population": 0.9958561699660493
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      {
        "id": "-1_1",
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        "smiles": "[S-]c1nccc(S)n1",
        "std_free_energy": -4.721131801605225,
        "relative_population": 0.26928459774316155
      },
      {
        "id": "-1_2",
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        "smiles": "[S-]c1ccnc(S)n1",
        "std_free_energy": -5.719387054443359,
        "relative_population": 0.7307154022568384
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      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[S-]c1ccnc([S-])n1",
        "std_free_energy": 5.453332901000977,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.46,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.46000003814697,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 11.19,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 11.1899995803833,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]