[
  {
    "molid": "mol26038",
    "smiles": "O=[N+]([O-])c1ccc(-n2nnnc2-c2ccccc2)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccc(-n2[nH+]nnc2-c2ccccc2)cc1",
        "std_free_energy": 16.35710906982422,
        "relative_population": 0.42470856112536703
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccc(-n2n[nH+]nc2-c2ccccc2)cc1",
        "std_free_energy": 16.323755264282227,
        "relative_population": 0.4391130955377967
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccc(-n2nn[nH+]c2-c2ccccc2)cc1",
        "std_free_energy": 17.49454689025879,
        "relative_population": 0.13617834333683623
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=[N+]([O-])c1ccc(-n2[nH+]n[nH+]c2-c2ccccc2)cc1",
        "std_free_energy": 21.219253540039062,
        "relative_population": 0.3422676223051723
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "O=[N+]([O-])c1ccc(-n2n[nH+][nH+]c2-c2ccccc2)cc1",
        "std_free_energy": 21.275175094604492,
        "relative_population": 0.3236528199279994
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "O=[N+]([O-])c1ccc(-n2[nH+][nH+]nc2-c2ccccc2)cc1",
        "std_free_energy": 21.243467330932617,
        "relative_population": 0.3340795577668284
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -3.66,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]