[
  {
    "molid": "mol21087",
    "smiles": "COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3nc(C)sc32)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)c3nc(C)sc32)cc1",
        "std_free_energy": -6.850600242614746,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc([C@]2(c3cccc(-c4cnc[nH+]c4)c3)N=C(N)c3nc(C)sc32)cc1",
        "std_free_energy": 0.22277650237083435,
        "relative_population": 0.23356264393316045
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc([C@]2(c3cccc(-c4cncnc4)c3)[NH+]=C(N)c3nc(C)sc32)cc1",
        "std_free_energy": -0.5294420719146729,
        "relative_population": 0.4955503176126946
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)c3[nH+]c(C)sc32)cc1",
        "std_free_energy": 0.07452492415904999,
        "relative_population": 0.27088703845414497
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]