[
  {
    "molid": "mol18797",
    "smiles": "COc1cccc(-c2cccc([C@]3(c4ccncc4)N=C(N)N4CC(F)(F)CN=C43)c2)c1F",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc(-c2cccc([C@]3(c4cc[nH+]cc4)N=C(N)N4CC(F)(F)CN=C43)c2)c1F",
        "std_free_energy": -4.808928966522217,
        "relative_population": 0.16527440984051964
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cccc(-c2cccc([C@]3(c4ccncc4)N=C(N)N4CC(F)(F)C[NH+]=C43)c2)c1F",
        "std_free_energy": -5.833193778991699,
        "relative_population": 0.46029702835270864
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cccc(-c2cccc([C@]3(c4ccncc4)[NH+]=C(N)N4CC(F)(F)CN=C43)c2)c1F",
        "std_free_energy": -5.626722812652588,
        "relative_population": 0.37442856180677175
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      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1cccc(-c2cccc([C@]3(c4cc[nH+]cc4)N=C(N)N4CC(F)(F)C[NH+]=C43)c2)c1F",
        "std_free_energy": 1.997055172920227,
        "relative_population": 0.8051617959347471
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "COc1cccc(-c2cccc([C@]3(c4ccncc4)[NH+]=C(N)N4CC(F)(F)C[NH+]=C43)c2)c1F",
        "std_free_energy": 4.102523326873779,
        "relative_population": 0.09805956420126605
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "COc1cccc(-c2cccc([C@]3(c4cc[nH+]cc4)[NH+]=C(N)N4CC(F)(F)CN=C43)c2)c1F",
        "std_free_energy": 4.1156721115112305,
        "relative_population": 0.09677863986398674
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]