[
  {
    "molid": "mol34066",
    "smiles": "O=C1CC(=O)NCCNCCCNCCN1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1CC(=O)NCCNCCCNCCN1",
        "std_free_energy": -1.4949630498886108,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C1CC(=O)NCC[NH2+]CCCNCCN1",
        "std_free_energy": -8.502007484436035,
        "relative_population": 0.9991546249198711
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "O=C1CC(=O)NCC[NH2+]CCC[NH2+]CCN1",
        "std_free_energy": -8.996919631958008,
        "relative_population": 0.9998830100605429
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.63000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.84999990463257,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]