[
  {
    "molid": "mol35435",
    "smiles": "CCCN(CCC)C(=O)CNc1c(C(=O)O)cnc2ccc(Cl)cc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCN(CCC)C(=O)CNc1c(C(O)=[OH+])cnc2ccc(Cl)cc12",
        "std_free_energy": 0.7160854339599609,
        "relative_population": 0.15689294211013372
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCN(CCC)C(=[OH+])CNc1c(C(=O)O)cnc2ccc(Cl)cc12",
        "std_free_energy": 1.2810256481170654,
        "relative_population": 0.08917702696729042
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCCN(CCC)C(=O)C[NH2+]c1c(C(=O)O)cnc2ccc(Cl)cc12",
        "std_free_energy": -0.047368891537189484,
        "relative_population": 0.3366413097848693
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CCCN(CCC)C(=O)CNc1c(C(=O)O)c[nH+]c2ccc(Cl)cc12",
        "std_free_energy": -0.2621292471885681,
        "relative_population": 0.4172887200802165
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "CCCN(CCC)C(=[OH+])CNc1c(C(=O)O)c[nH+]c2ccc(Cl)cc12",
        "std_free_energy": 13.058828353881836,
        "relative_population": 0.6925310945707134
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "CCCN(CCC)C(=[OH+])C[NH2+]c1c(C(=O)O)cnc2ccc(Cl)cc12",
        "std_free_energy": 13.894232749938965,
        "relative_population": 0.30035008458076484
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]