[
  {
    "molid": "mol19684",
    "smiles": "Cc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc(C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc(C)n1",
        "std_free_energy": -5.7488908767700195,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc(C)[nH+]1",
        "std_free_energy": -4.813051223754883,
        "relative_population": 0.5043642437395438
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc([C@@]2(c3cccc(-c4cnc[nH+]c4)c3)N=C(N)c3c(F)cccc32)cc(C)n1",
        "std_free_energy": -2.6465160846710205,
        "relative_population": 0.05778698479665497
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc([C@@]2(c3cccc(-c4cncnc4)c3)[NH+]=C(N)c3c(F)cccc32)cc(C)n1",
        "std_free_energy": -4.671626091003418,
        "relative_population": 0.43784877146380125
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]