[
  {
    "molid": "mol13626",
    "smiles": "O=[N+]([O-])Nc1nnn[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])Nc1nnn[nH]1",
        "std_free_energy": -0.09949575364589691,
        "relative_population": 1.0
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=[N+]([O-])[NH2+]c1nnn[nH]1",
        "std_free_energy": 5.893231391906738,
        "relative_population": 0.9996700236909665
      },
      {
        "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": 1.77,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.54999995231628,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.61,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -5.64,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.03999996185303,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]