[
  {
    "molid": "mol17622",
    "smiles": "O=C(c1ccc2cc(OCCCN3CCCCC3)ccc2n1)N1CCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(c1ccc2cc(OCCCN3CCCCC3)ccc2n1)N1CCC1",
        "std_free_energy": -3.230526924133301,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(c1ccc2cc(OCCC[NH+]3CCCCC3)ccc2n1)N1CCC1",
        "std_free_energy": -9.101729393005371,
        "relative_population": 0.9908077220023322
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]