[
  {
    "molid": "mol26469",
    "smiles": "O=[N+]([O-])c1cccc2c1nnn2O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1cccc2c1nnn2O",
        "std_free_energy": -1.8116164207458496,
        "relative_population": 0.9999974914615157
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1cccc2c1[nH+]nn2O",
        "std_free_energy": 15.586434364318848,
        "relative_population": 0.5937627187641182
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1cccc2c1n[nH+]n2O",
        "std_free_energy": 15.96597671508789,
        "relative_population": 0.4062372812358817
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=[N+]([O-])c1cccc2c1nnn2[O-]",
        "std_free_energy": -10.678762435913086,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.33,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -2.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]