[
  {
    "molid": "mol16908",
    "smiles": "Cc1cc(C)cc(Cc2ccc3c(NCCCNCc4ccco4)ccnc3c2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C)cc(Cc2ccc3c(NCCCNCc4ccco4)ccnc3c2)c1",
        "std_free_energy": -2.4065723419189453,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C)cc(Cc2ccc3c(NCCC[NH2+]Cc4ccco4)ccnc3c2)c1",
        "std_free_energy": -7.731817245483398,
        "relative_population": 0.33524083003978267
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(C)cc(Cc2ccc3c([NH2+]CCCNCc4ccco4)ccnc3c2)c1",
        "std_free_energy": -7.642367839813232,
        "relative_population": 0.30655579057133736
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(C)cc(Cc2ccc3c(NCCCNCc4ccco4)cc[nH+]c3c2)c1",
        "std_free_energy": -7.798069000244141,
        "relative_population": 0.35820337938887997
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]