[
  {
    "molid": "mol36287",
    "smiles": "O=C1NCCNCC(F)(F)CNCCNC(=O)C1(F)F",
    "microspecies": [
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=C1NCC[NH2+]CC(F)(F)C[NH2+]CCNC(=O)C1(F)F",
        "std_free_energy": -0.4751405119895935,
        "relative_population": 0.999939467019665
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "[OH+]=C1NCCNCC(F)(F)C[NH2+]CCNC(=[OH+])C1(F)F",
        "std_free_energy": 20.80864906311035,
        "relative_population": 0.5538418267287428
      },
      {
        "id": "3_2",
        "charge": 3,
        "smiles": "O=C1NCC[NH2+]CC(F)(F)C[NH2+]CCNC(=[OH+])C1(F)F",
        "std_free_energy": 21.02485466003418,
        "relative_population": 0.4461581732712572
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.89999997615814,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]