[
  {
    "molid": "mol26037",
    "smiles": "O=[N+]([O-])c1cccc(-n2nnnc2-c2ccccc2)c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1cccc(-n2[nH+]nnc2-c2ccccc2)c1",
        "std_free_energy": 16.05316734313965,
        "relative_population": 0.43956569791659317
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1cccc(-n2nn[nH+]c2-c2ccccc2)c1",
        "std_free_energy": 17.03919792175293,
        "relative_population": 0.16398199097306043
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1cccc(-n2n[nH+]nc2-c2ccccc2)c1",
        "std_free_energy": 16.15639877319336,
        "relative_population": 0.3964523111103465
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=[N+]([O-])c1cccc(-n2[nH+]n[nH+]c2-c2ccccc2)c1",
        "std_free_energy": 21.242538452148438,
        "relative_population": 0.33989030898895306
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "O=[N+]([O-])c1cccc(-n2n[nH+][nH+]c2-c2ccccc2)c1",
        "std_free_energy": 21.284448623657227,
        "relative_population": 0.3259398233665194
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "O=[N+]([O-])c1cccc(-n2[nH+][nH+]nc2-c2ccccc2)c1",
        "std_free_energy": 21.259511947631836,
        "relative_population": 0.3341698676445276
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -3.51,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]