[
  {
    "molid": "mol38066",
    "smiles": "O=C1CNCC(=O)NCCCNCCNCCCN1",
    "microspecies": [
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "O=C1CNCC(=O)NCCC[NH2+]CC[NH2+]CCCN1",
        "std_free_energy": -8.140739440917969,
        "relative_population": 0.2755191528073766
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "O=C1C[NH2+]CC(=O)NCCC[NH2+]CCNCCCN1",
        "std_free_energy": -9.107207298278809,
        "relative_population": 0.724241574892137
      },
      {
        "id": "3_3",
        "charge": 3,
        "smiles": "O=C1C[NH2+]CC(=O)NCCC[NH2+]CC[NH2+]CCCN1",
        "std_free_energy": -8.299271583557129,
        "relative_population": 0.9996873881379894
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.09999990463257,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]