[
  {
    "molid": "mol17474",
    "smiles": "COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(C(=O)Nc2ccccc2CC[C@@H]2CCCCN2C)cc1",
        "std_free_energy": -4.022230625152588,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(C(=O)Nc2ccccc2CC[C@@H]2CCCC[NH+]2C)cc1",
        "std_free_energy": -9.0106201171875,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]