[
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    "molid": "mol21239",
    "smiles": "Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1",
        "std_free_energy": -6.50595760345459,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)[nH+]1",
        "std_free_energy": -0.7047694325447083,
        "relative_population": 0.21349008509361006
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(/C=C/C#N)cc(C)c1Nc1cc[nH+]c(Nc2ccc(C#N)cc2)n1",
        "std_free_energy": -1.1775611639022827,
        "relative_population": 0.34253783649031255
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(/C=C/C#N)cc(C)c1[NH2+]c1ccnc(Nc2ccc(C#N)cc2)n1",
        "std_free_energy": -0.8188291788101196,
        "relative_population": 0.23928376239447166
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc([NH2+]c2ccc(C#N)cc2)n1",
        "std_free_energy": -0.662667453289032,
        "relative_population": 0.20468831602160567
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]