[
  {
    "molid": "mol26015",
    "smiles": "O=C(O)Cn1nnc(-c2ccc([N+](=O)[O-])cc2)n1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)Cn1nnc(-c2ccc([N+](=O)[O-])cc2)[nH+]1",
        "std_free_energy": 14.303803443908691,
        "relative_population": 0.1555140305595943
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=C(O)Cn1nc(-c2ccc([N+](=O)[O-])cc2)n[nH+]1",
        "std_free_energy": 12.936765670776367,
        "relative_population": 0.6101920412607424
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "O=C(O)Cn1n[nH+]c(-c2ccc([N+](=O)[O-])cc2)n1",
        "std_free_energy": 14.113739013671875,
        "relative_population": 0.18806739572074116
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=C([O-])Cn1[nH+][nH+]c(-c2ccc([N+](=O)[O-])cc2)[nH+]1",
        "std_free_energy": 17.569063186645508,
        "relative_population": 0.49635076858026916
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "O=C(O)Cn1[nH+]nc(-c2ccc([N+](=O)[O-])cc2)[nH+]1",
        "std_free_energy": 18.447391510009766,
        "relative_population": 0.20622226596704885
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "O=C(O)Cn1nc(-c2ccc([N+](=O)[O-])cc2)[nH+][nH+]1",
        "std_free_energy": 18.739240646362305,
        "relative_population": 0.15402353444083455
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "O=C(O)Cn1n[nH+]c(-c2ccc([N+](=O)[O-])cc2)[nH+]1",
        "std_free_energy": 18.810684204101562,
        "relative_population": 0.14340343101184752
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -5.22,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]