[
  {
    "molid": "mol17095",
    "smiles": "COc1cccc(-c2cccc(C3(C)N=C(C)C(N)=N3)c2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc(-c2cccc([C@@]3(C)N=C(C)C(N)=N3)c2)c1",
        "std_free_energy": -6.3848371505737305,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc(-c2cccc([C@@]3(C)N=C(C)C(N)=[NH+]3)c2)c1",
        "std_free_energy": -0.7580786347389221,
        "relative_population": 0.5994671780886637
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cccc(-c2cccc([C@]3(C)N=C(N)C(C)=[NH+]3)c2)c1",
        "std_free_energy": -0.35483312606811523,
        "relative_population": 0.4005328219113363
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]