[
  {
    "molid": "mol13627",
    "smiles": "O=[N+]([O-])[N-]c1nnn[nH]1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=[N+]([O-])[N-]c1nnn[nH]1",
        "std_free_energy": -11.319494247436523,
        "relative_population": 0.7015353897677011
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=[N+]([O-])Nc1nnn[n-]1",
        "std_free_energy": -10.464874267578125,
        "relative_population": 0.29846461023229887
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=[N+]([O-])[N-]c1nnn[n-]1",
        "std_free_energy": -12.813907623291016,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.1,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.16,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]