[
  {
    "molid": "mol16906",
    "smiles": "CCC(CC)c1ccc2c(NCCCNCc3cccc(OC)c3O)ccnc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC(CC)c1ccc2c(NCCC[NH2+]Cc3cccc(OC)c3[O-])ccnc2c1",
        "std_free_energy": -2.5561695098876953,
        "relative_population": 0.5117369344416699
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CCC(CC)c1ccc2c(NCCCNCc3cccc(OC)c3O)ccnc2c1",
        "std_free_energy": -2.0652689933776855,
        "relative_population": 0.3132213648692058
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CCC(CC)c1ccc2c(NCCCNCc3cccc(OC)c3[O-])cc[nH+]c2c1",
        "std_free_energy": -1.421048879623413,
        "relative_population": 0.1644637305334625
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCC(CC)c1ccc2c(NCCCNCc3cccc(OC)c3O)cc[nH+]c2c1",
        "std_free_energy": -8.73507308959961,
        "relative_population": 0.30249230023371904
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CCC(CC)c1ccc2c([NH2+]CCCNCc3cccc(OC)c3O)ccnc2c1",
        "std_free_energy": -8.765755653381348,
        "relative_population": 0.31191739313372613
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CCC(CC)c1ccc2c(NCCC[NH2+]Cc3cccc(OC)c3O)ccnc2c1",
        "std_free_energy": -8.907498359680176,
        "relative_population": 0.35941621617224345
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]