[
  {
    "molid": "mol19682",
    "smiles": "COc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)ccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)ccn1",
        "std_free_energy": -6.54319953918457,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc([C@]2(c3cccc(-c4cnc[nH+]c4)c3)N=C(N)c3c(F)cccc32)ccn1",
        "std_free_energy": -1.4035060405731201,
        "relative_population": 0.1136104478701422
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc[nH+]1",
        "std_free_energy": -1.059800624847412,
        "relative_population": 0.0805654628468225
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc([C@]2(c3cccc(-c4cncnc4)c3)[NH+]=C(N)c3c(F)cccc32)ccn1",
        "std_free_energy": -3.362596035003662,
        "relative_population": 0.8058240892830354
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]