[
  {
    "molid": "mol17435",
    "smiles": "O=C1/C(=C/c2ccccc2)CN(C(=O)c2ccc(OCCN3CCCCC3)cc2)C/C1=C\\c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1/C(=C/c2ccccc2)CN(C(=O)c2ccc(OCCN3CCCCC3)cc2)C/C1=C\\c1ccccc1",
        "std_free_energy": -3.707369327545166,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C1/C(=C/c2ccccc2)CN(C(=O)c2ccc(OCC[NH+]3CCCCC3)cc2)C/C1=C\\c1ccccc1",
        "std_free_energy": -8.346160888671875,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]