[
  {
    "molid": "mol17083",
    "smiles": "COc1cccc(-c2cccc(C3(C4CCN(C(C)=O)CC4)N=C(C)C(N)=N3)c2)c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc(-c2cccc([C@@]3(C4CCN(C(C)=O)CC4)N=C(N)C(C)=[NH+]3)c2)c1",
        "std_free_energy": -0.4810912609100342,
        "relative_population": 0.5271318882034495
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cccc(-c2cccc([C@]3(C4CCN(C(C)=O)CC4)N=C(C)C(N)=[NH+]3)c2)c1",
        "std_free_energy": -0.37245699763298035,
        "relative_population": 0.47286811179655047
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1cccc(-c2cccc([C@]3(C4CCN(C(C)=O)CC4)[NH+]=C(C)C(N)=[NH+]3)c2)c1",
        "std_free_energy": 12.529057502746582,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]