[
  {
    "molid": "mol35426",
    "smiles": "CCCN(CCC)C(=O)CN(C)c1c(C(=O)OCC)cnc2ccc(C)cc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCN(CCC)C(=O)CN(C)c1c(C(=O)OCC)cnc2ccc(C)cc12",
        "std_free_energy": -6.228975772857666,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCN(CCC)C(=O)CN(C)c1c(C(=O)OCC)c[nH+]c2ccc(C)cc12",
        "std_free_energy": -1.1238454580307007,
        "relative_population": 0.1545951967495131
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCN(CCC)C(=O)CN(C)c1c(C(=[OH+])OCC)cnc2ccc(C)cc12",
        "std_free_energy": -0.11799260973930359,
        "relative_population": 0.05654050129848381
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCN(CCC)C(=O)C[NH+](C)c1c(C(=O)OCC)cnc2ccc(C)cc12",
        "std_free_energy": -2.6505470275878906,
        "relative_population": 0.711596926282875
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCCN(CCC)C(=[OH+])CN(C)c1c(C(=O)OCC)cnc2ccc(C)cc12",
        "std_free_energy": -0.43030720949172974,
        "relative_population": 0.07726737566912799
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.40000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]