[
  {
    "molid": "mol18001",
    "smiles": "FC(F)(F)c1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "FC(F)(F)c1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)nc1",
        "std_free_energy": -7.232049942016602,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "FC(F)(F)c1ccc([NH2+]c2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)nc1",
        "std_free_energy": 0.7226075530052185,
        "relative_population": 0.16094796573696526
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "FC(F)(F)c1ccc(Nc2[nH+]cnc3cc(-c4ncccc4C(F)(F)F)ccc23)nc1",
        "std_free_energy": 0.7658987641334534,
        "relative_population": 0.15412899897186674
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "FC(F)(F)c1ccc(Nc2ncnc3cc(-c4[nH+]cccc4C(F)(F)F)ccc23)nc1",
        "std_free_energy": 0.2800711691379547,
        "relative_population": 0.2505397279179284
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "FC(F)(F)c1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)[nH+]c1",
        "std_free_energy": 0.4979086220264435,
        "relative_population": 0.20149811964254322
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "FC(F)(F)c1ccc(Nc2nc[nH+]c3cc(-c4ncccc4C(F)(F)F)ccc23)nc1",
        "std_free_energy": 0.3531430959701538,
        "relative_population": 0.23288518773069633
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.26,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]