[
  {
    "molid": "mol36397",
    "smiles": "CN(C)c1ccc(C=Nc2ncccn2)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1ccc(C=Nc2nccc[nH+]2)cc1",
        "std_free_energy": -1.2768299579620361,
        "relative_population": 0.1817889055925053
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        "id": "1_2",
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        "smiles": "CN(C)c1ccc(C=[NH+]c2ncccn2)cc1",
        "std_free_energy": -1.9747672080993652,
        "relative_population": 0.36532355196932353
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+](C)c1ccc(C=Nc2ncccn2)cc1",
        "std_free_energy": -2.1896276473999023,
        "relative_population": 0.45288754243817114
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      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+](C)c1ccc(C=Nc2nccc[nH+]2)cc1",
        "std_free_energy": 5.721560001373291,
        "relative_population": 0.7889146644862929
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+](C)c1ccc(C=[NH+]c2ncccn2)cc1",
        "std_free_energy": 7.126795768737793,
        "relative_population": 0.19352803604336283
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.62000000476837,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]