[
  {
    "molid": "mol3035",
    "smiles": "c1ccc(Nc2nc(NC3CCCCC3)nc3ccccc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(Nc2nc(NC3CCCCC3)nc3ccccc23)cc1",
        "std_free_energy": -4.696538925170898,
        "relative_population": 1.0
      },
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        "id": "1_1",
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        "smiles": "c1ccc(Nc2nc([NH2+]C3CCCCC3)nc3ccccc23)cc1",
        "std_free_energy": -6.514861583709717,
        "relative_population": 0.4575945206048259
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        "id": "1_2",
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        "smiles": "c1ccc(Nc2nc(NC3CCCCC3)[nH+]c3ccccc23)cc1",
        "std_free_energy": -5.522138595581055,
        "relative_population": 0.1695690939464088
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      {
        "id": "1_3",
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        "smiles": "c1ccc(Nc2[nH+]c(NC3CCCCC3)nc3ccccc23)cc1",
        "std_free_energy": -4.823882579803467,
        "relative_population": 0.08435250125860315
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "c1ccc([NH2+]c2nc(NC3CCCCC3)nc3ccccc23)cc1",
        "std_free_energy": -6.0535173416137695,
        "relative_population": 0.2884838841901622
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]