[
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    "molid": "mol32822",
    "smiles": "CN(C)c1ccc(C=Nc2ncc3nc[nH]c3n2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ccc(C=Nc2ncc3nc[nH]c3n2)cc1",
        "std_free_energy": -6.665742874145508,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1ccc(C=Nc2ncc3nc[nH]c3[nH+]2)cc1",
        "std_free_energy": -1.2840657234191895,
        "relative_population": 0.11824820016878336
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)c1ccc(C=Nc2ncc3nc[nH]c3n2)cc1",
        "std_free_energy": -2.5132076740264893,
        "relative_population": 0.4042072563985437
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        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1ccc(C=Nc2ncc3[nH+]c[nH]c3n2)cc1",
        "std_free_energy": -1.529043436050415,
        "relative_population": 0.15107305372537375
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        "id": "1_4",
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        "smiles": "CN(C)c1ccc(C=[NH+]c2ncc3nc[nH]c3n2)cc1",
        "std_free_energy": -1.887736439704895,
        "relative_population": 0.21625462286241418
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      {
        "id": "1_5",
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        "smiles": "CN(C)c1ccc(C=Nc2nc3[nH]cnc3c[nH+]2)cc1",
        "std_free_energy": -1.2137298583984375,
        "relative_population": 0.11021686684488496
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    ],
    "macro_pka_values": [
      {
        "pka_value": 5.2600002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.8199999332428,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]