[
  {
    "molid": "mol33906",
    "smiles": "NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)[O-]",
        "std_free_energy": -10.875657081604004,
        "relative_population": 0.9998767758891479
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O",
        "std_free_energy": -1.9820427894592285,
        "relative_population": 0.9831189291860943
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)[O-]",
        "std_free_energy": -8.30555248260498,
        "relative_population": 0.9992315879594176
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.69000005722046,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.13000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]