[
  {
    "molid": "mol21681",
    "smiles": "O=c1c2cc(OCCCN3CCCCC3)ccc2nc2n1CCc1c-2[nH]c2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1c2cc(OCCCN3CCCCC3)ccc2nc2n1CCc1c-2[nH]c2ccccc12",
        "std_free_energy": -3.59804630279541,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=c1c2cc(OCCC[NH+]3CCCCC3)ccc2nc2n1CCc1c-2[nH]c2ccccc12",
        "std_free_energy": -9.020978927612305,
        "relative_population": 0.9176358776017758
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=c1c2cc(OCCCN3CCCCC3)ccc2[nH+]c2n1CCc1c-2[nH]c2ccccc12",
        "std_free_energy": -6.610328197479248,
        "relative_population": 0.08236412239822427
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]