[
  {
    "molid": "mol36286",
    "smiles": "O=C1NCCNCCCNCCNC(=O)C1(F)F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1NCCNCCCNCCNC(=O)C1(F)F",
        "std_free_energy": -1.4985582828521729,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C1NCCNCCC[NH2+]CCNC(=O)C1(F)F",
        "std_free_energy": -8.573728561401367,
        "relative_population": 0.9999873282473422
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "O=C1NCC[NH2+]CCC[NH2+]CCNC(=O)C1(F)F",
        "std_free_energy": -6.8865132331848145,
        "relative_population": 0.9999999108232581
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.22000026702881,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.17999982833862,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]