[
  {
    "molid": "mol18899",
    "smiles": "O=[N+]([O-])c1ncn(CCCNc2ccnc3cccnc23)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1ncn(CCCNc2ccnc3cccnc23)n1",
        "std_free_energy": -5.121654510498047,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ncn(CCC[NH2+]c2ccnc3cccnc23)n1",
        "std_free_energy": -5.398896217346191,
        "relative_population": 0.23610390577606535
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ncn(CCCNc2cc[nH+]c3cccnc23)n1",
        "std_free_energy": -5.995486736297607,
        "relative_population": 0.4287450725395289
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ncn(CCCNc2ccnc3cccnc23)[nH+]1",
        "std_free_energy": -4.2676873207092285,
        "relative_population": 0.07617726740812199
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ncn(CCCNc2ccnc3ccc[nH+]c23)n1",
        "std_free_energy": -5.109971046447754,
        "relative_population": 0.17685794079519232
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1nn(CCCNc2ccnc3cccnc23)c[nH+]1",
        "std_free_energy": -4.34275484085083,
        "relative_population": 0.08211581348109152
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]