[
  {
    "molid": "mol16681",
    "smiles": "COc1ccc(COc2cnn(CC(=O)c3ccc(CN(C)C)cc3C)c(=O)c2)nc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(COc2cnn(CC(=O)c3ccc(C[NH+](C)C)cc3C)c(=O)c2)nc1",
        "std_free_energy": -8.06786060333252,
        "relative_population": 0.9707167968829906
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "COc1ccc(COc2c[nH+]n(CC(=O)c3ccc(C[NH+](C)C)cc3C)c(=O)c2)nc1",
        "std_free_energy": 1.3907115459442139,
        "relative_population": 0.21456788650392963
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "COc1ccc(COc2cnn(CC(=O)c3ccc(C[NH+](C)C)cc3C)c(=O)c2)[nH+]c1",
        "std_free_energy": 0.09313158690929413,
        "relative_population": 0.7854102042857667
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.8,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]