[
  {
    "molid": "mol35433",
    "smiles": "CCCN(CCC)C(=O)CNc1c(C(=O)O)cnc2ccc(C)cc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCN(CCC)C(=O)CNc1c(C(=O)O)c[nH+]c2ccc(C)cc12",
        "std_free_energy": -0.9083486795425415,
        "relative_population": 0.35443151638547915
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCN(CCC)C(=O)C[NH2+]c1c(C(=O)O)cnc2ccc(C)cc12",
        "std_free_energy": -0.9722155332565308,
        "relative_population": 0.37780643862692675
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCCN(CCC)C(=O)CNc1c(C(O)=[OH+])cnc2ccc(C)cc12",
        "std_free_energy": 0.10783985257148743,
        "relative_population": 0.12829427023638587
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CCCN(CCC)C(=[OH+])CNc1c(C(=O)O)cnc2ccc(C)cc12",
        "std_free_energy": 0.024332895874977112,
        "relative_population": 0.13946777461237025
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCCN(CCC)C(=[OH+])C[NH2+]c1c(C(=O)O)cnc2ccc(C)cc12",
        "std_free_energy": 12.622900009155273,
        "relative_population": 0.19095168599272977
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "CCCN(CCC)C(=[OH+])CNc1c(C(=O)O)c[nH+]c2ccc(C)cc12",
        "std_free_energy": 11.182951927185059,
        "relative_population": 0.8059071401208762
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.04999995231628,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]