[
  {
    "molid": "mol35432",
    "smiles": "CCCN(CCC)C(=O)CNc1c(C(=O)OCC)cnc2ccc(C)cc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCN(CCC)C(=O)CNc1c(C(=O)OCC)cnc2ccc(C)cc12",
        "std_free_energy": -5.741456985473633,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCN(CCC)C(=O)C[NH2+]c1c(C(=O)OCC)cnc2ccc(C)cc12",
        "std_free_energy": -3.0127532482147217,
        "relative_population": 0.4050435165047661
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCCN(CCC)C(=O)CNc1c(C(=O)OCC)c[nH+]c2ccc(C)cc12",
        "std_free_energy": -3.2612674236297607,
        "relative_population": 0.519313987045244
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.09999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]