[
  {
    "molid": "mol18895",
    "smiles": "O=[N+]([O-])c1ncn(CCCCNc2ccnc3cc(Cl)ccc23)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1ncn(CCCCNc2ccnc3cc(Cl)ccc23)n1",
        "std_free_energy": -4.736050128936768,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ncn(CCCCNc2cc[nH+]c3cc(Cl)ccc23)n1",
        "std_free_energy": -7.3116655349731445,
        "relative_population": 0.5175468660681497
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ncn(CCCC[NH2+]c2ccnc3cc(Cl)ccc23)n1",
        "std_free_energy": -6.92174768447876,
        "relative_population": 0.35043745062730136
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ncn(CCCCNc2ccnc3cc(Cl)ccc23)[nH+]1",
        "std_free_energy": -5.237135887145996,
        "relative_population": 0.06501190686526975
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1nn(CCCCNc2ccnc3cc(Cl)ccc23)c[nH+]1",
        "std_free_energy": -5.267314434051514,
        "relative_population": 0.06700377643927917
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.31,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]