[
  {
    "molid": "mol35436",
    "smiles": "CCCN(CCC)C(=O)CNc1c(C(=O)OCC)cnc2ccc(OC)cc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCN(CCC)C(=O)CNc1c(C(=O)OCC)cnc2ccc(OC)cc12",
        "std_free_energy": -5.682868957519531,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCN(CCC)C(=O)C[NH2+]c1c(C(=O)OCC)cnc2ccc(OC)cc12",
        "std_free_energy": -3.2573843002319336,
        "relative_population": 0.5917581789301419
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCN(CCC)C(=O)CNc1c(C(=[OH+])OCC)cnc2ccc(OC)cc12",
        "std_free_energy": -1.1772336959838867,
        "relative_population": 0.07391734175999062
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCCN(CCC)C(=O)CNc1c(C(=O)OCC)c[nH+]c2ccc(OC)cc12",
        "std_free_energy": -2.564940929412842,
        "relative_population": 0.2960874053491265
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.90000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]