[
  {
    "molid": "mol13460",
    "smiles": "O=[N+]([O-])c1ccc(-n2cnnn2)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccc(-n2cnn[nH+]2)cc1",
        "std_free_energy": 17.40111541748047,
        "relative_population": 0.552352673602305
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccc(-n2cn[nH+]n2)cc1",
        "std_free_energy": 17.716632843017578,
        "relative_population": 0.4028923151528455
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=[N+]([O-])c1ccc(-n2c[nH+]n[nH+]2)cc1",
        "std_free_energy": 21.261680603027344,
        "relative_population": 0.3383760600189491
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "O=[N+]([O-])c1ccc(-n2cn[nH+][nH+]2)cc1",
        "std_free_energy": 21.25775909423828,
        "relative_population": 0.3397056099293079
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "O=[N+]([O-])c1ccc(-n2c[nH+][nH+]n2)cc1",
        "std_free_energy": 21.311540603637695,
        "relative_population": 0.32191833005174303
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -3.92,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": -3.9200001,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": -3.99,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]