[
  {
    "molid": "mol16941",
    "smiles": "CCC(CC)c1ccc2c(NCCCNCc3ccco3)ccnc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC(CC)c1ccc2c(NCCCNCc3ccco3)ccnc2c1",
        "std_free_energy": -2.130936622619629,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC(CC)c1ccc2c([NH2+]CCCNCc3ccco3)ccnc2c1",
        "std_free_energy": -7.460434913635254,
        "relative_population": 0.29902486620282087
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCC(CC)c1ccc2c(NCCCNCc3ccco3)cc[nH+]c2c1",
        "std_free_energy": -7.752267837524414,
        "relative_population": 0.4003582048013863
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCC(CC)c1ccc2c(NCCC[NH2+]Cc3ccco3)ccnc2c1",
        "std_free_energy": -7.465744972229004,
        "relative_population": 0.3006169289957929
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]