[
  {
    "molid": "mol18907",
    "smiles": "O=[N+]([O-])c1ncn(CCCN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1ncn(CCCN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)n1",
        "std_free_energy": -5.276481628417969,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ncn(CCCN2CC[NH+](Cc3ccc(C(F)(F)F)cc3)CC2)n1",
        "std_free_energy": -7.076887130737305,
        "relative_population": 0.5060412942363551
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ncn(CCC[NH+]2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)n1",
        "std_free_energy": -7.039746284484863,
        "relative_population": 0.48759123852149167
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.33,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]