[
  {
    "molid": "mol17084",
    "smiles": "COc1cccc(-c2cccc(C3(C4CCOCC4)N=C(C)C(N)=N3)c2)c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc(-c2cccc([C@]3(C4CCOCC4)N=C(N)C(C)=[NH+]3)c2)c1",
        "std_free_energy": -0.36477604508399963,
        "relative_population": 0.5616916252296296
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cccc(-c2cccc([C@@]3(C4CCOCC4)N=C(C)C(N)=[NH+]3)c2)c1",
        "std_free_energy": -0.11674576997756958,
        "relative_population": 0.4383083747703705
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1cccc(-c2cccc([C@@]3(C4CCOCC4)[NH+]=C(C)C(N)=[NH+]3)c2)c1",
        "std_free_energy": 12.000883102416992,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]