[
  {
    "molid": "mol18908",
    "smiles": "O=[N+]([O-])c1ncn(CCCCN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1ncn(CCCCN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)n1",
        "std_free_energy": -5.065045356750488,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ncn(CCCC[NH+]2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)n1",
        "std_free_energy": -7.955864906311035,
        "relative_population": 0.6662901513018297
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ncn(CCCCN2CC[NH+](Cc3ccc(C(F)(F)F)cc3)CC2)n1",
        "std_free_energy": -7.257375717163086,
        "relative_population": 0.33137015683243315
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]