[
  {
    "molid": "mol26470",
    "smiles": "O=[N+]([O-])c1ccc2nnn(O)c2c1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1ccc2nnn(O)c2c1",
        "std_free_energy": -1.8513503074645996,
        "relative_population": 0.9999565755118441
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccc2n[nH+]n(O)c2c1",
        "std_free_energy": 15.398528099060059,
        "relative_population": 0.3795917232919419
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccc2[nH+]nn(O)c2c1",
        "std_free_energy": 14.907246589660645,
        "relative_population": 0.6204082767080581
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=[N+]([O-])c1ccc2nnn([O-])c2c1",
        "std_free_energy": -10.821550369262695,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.75,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -2.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]