[
  {
    "molid": "mol19677",
    "smiles": "COc1c(C)cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)nc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1c(C)cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)nc1C",
        "std_free_energy": -6.356084823608398,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1c(C)cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)[nH+]c1C",
        "std_free_energy": -2.73797869682312,
        "relative_population": 0.17062133991412026
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1c(C)cc([C@]2(c3cccc(-c4cncnc4)c3)[NH+]=C(N)c3c(F)cccc32)nc1C",
        "std_free_energy": -4.26134729385376,
        "relative_population": 0.7827515275228493
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]