[
  {
    "molid": "mol18798",
    "smiles": "COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N3CC(F)(F)CN=C32)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(N)N3CC(F)(F)CN=C32)cc1",
        "std_free_energy": -4.201079845428467,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc([C@@]2(c3cccc(-c4cnc[nH+]c4)c3)N=C(N)N3CC(F)(F)CN=C32)cc1",
        "std_free_energy": -4.191771030426025,
        "relative_population": 0.06849341464521522
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(N)N3CC(F)(F)C[NH+]=C32)cc1",
        "std_free_energy": -6.257648468017578,
        "relative_population": 0.54056508260048
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc([C@@]2(c3cccc(-c4cncnc4)c3)[NH+]=C(N)N3CC(F)(F)CN=C32)cc1",
        "std_free_energy": -5.933591365814209,
        "relative_population": 0.39094150275430484
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]