[
  {
    "molid": "mol16873",
    "smiles": "c1ccc(Oc2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(Oc2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1",
        "std_free_energy": -2.0018272399902344,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(Oc2ccc3c(NCCC[NH2+]Cc4ccco4)ccnc3c2)cc1",
        "std_free_energy": -7.728670120239258,
        "relative_population": 0.3845326224740451
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(Oc2ccc3c([NH2+]CCCNCc4ccco4)ccnc3c2)cc1",
        "std_free_energy": -7.561688423156738,
        "relative_population": 0.32539731134964156
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1ccc(Oc2ccc3c(NCCCNCc4ccco4)cc[nH+]c3c2)cc1",
        "std_free_energy": -7.44676399230957,
        "relative_population": 0.29007006617631326
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]