[
  {
    "molid": "mol18896",
    "smiles": "O=[N+]([O-])c1ncn(CCCCNc2ccnc3cc(C(F)(F)F)ccc23)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1ncn(CCCCNc2ccnc3cc(C(F)(F)F)ccc23)n1",
        "std_free_energy": -4.802967071533203,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ncn(CCCCNc2cc[nH+]c3cc(C(F)(F)F)ccc23)n1",
        "std_free_energy": -7.429908275604248,
        "relative_population": 0.6574831096794895
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1nn(CCCCNc2ccnc3cc(C(F)(F)F)ccc23)c[nH+]1",
        "std_free_energy": -4.977872848510742,
        "relative_population": 0.05662120988291897
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ncn(CCCC[NH2+]c2ccnc3cc(C(F)(F)F)ccc23)n1",
        "std_free_energy": -6.408802032470703,
        "relative_population": 0.2368229538707786
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]