[
  {
    "molid": "mol35757",
    "smiles": "O=C1CNCC(=O)NCCNCCNCCN1",
    "microspecies": [
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=C1CNCC(=O)NCC[NH2+]CC[NH2+]CCN1",
        "std_free_energy": -6.934891223907471,
        "relative_population": 0.08786709333181175
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "O=C1C[NH2+]CC(=O)NCC[NH2+]CCNCCN1",
        "std_free_energy": -9.274659156799316,
        "relative_population": 0.9119574220767763
      },
      {
        "id": "3_2",
        "charge": 3,
        "smiles": "O=C1C[NH2+]CC(=O)NCC[NH2+]CC[NH2+]CCN1",
        "std_free_energy": -6.861409664154053,
        "relative_population": 0.9997870959002682
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.21999979019165,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]