[
  {
    "molid": "mol26017",
    "smiles": "O=C(O)Cn1nnnc1-c1ccc([N+](=O)[O-])cc1",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(O)Cn1nn[nH+]c1-c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": 15.825050354003906,
        "relative_population": 0.27740032236395534
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C(O)Cn1[nH+]nnc1-c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": 15.459735870361328,
        "relative_population": 0.3997247373575103
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=C(O)Cn1n[nH+]nc1-c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": 15.78722858428955,
        "relative_population": 0.28809302737138504
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "O=C([O-])Cn1[nH+][nH+][nH+]c1-c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": 15.68661117553711,
        "relative_population": 0.9635115672618025
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -4.41,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]