[
  {
    "molid": "mol18909",
    "smiles": "O=[N+]([O-])c1ncn(CCCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1ncn(CCCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)n1",
        "std_free_energy": -5.401603698730469,
        "relative_population": 1.0
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ncn(CCC[NH+]2CCN(c3ccc(C(F)(F)F)cc3)CC2)n1",
        "std_free_energy": -7.146579265594482,
        "relative_population": 0.9654241206952829
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]