[
  {
    "molid": "mol34813",
    "smiles": "CC(N/C(=N\\C#N)Nc1cccnc1)C(C)(C)C",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H](N/C(=N\\C#N)Nc1ccc[nH+]c1)C(C)(C)C",
        "std_free_energy": -0.5413964986801147,
        "relative_population": 0.5783896883810574
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[C@H](N/C(Nc1cccnc1)=[NH+]\\C#N)C(C)(C)C",
        "std_free_energy": -0.14531683921813965,
        "relative_population": 0.38922912612383315
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        "id": "2_1",
        "charge": 2,
        "smiles": "C[C@H](N/C(=N\\C#[NH+])Nc1ccc[nH+]c1)C(C)(C)C",
        "std_free_energy": 14.102932929992676,
        "relative_population": 0.08719206438324117
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      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[C@H](N/C(Nc1cccnc1)=[NH+]\\C#[NH+])C(C)(C)C",
        "std_free_energy": 11.948454856872559,
        "relative_population": 0.7518910214131005
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[C@H](N/C(Nc1ccc[nH+]c1)=[NH+]\\C#N)C(C)(C)C",
        "std_free_energy": 13.490158081054688,
        "relative_population": 0.16091691420365836
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.70000004768372,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]