[
  {
    "molid": "mol7072",
    "smiles": "Cn1c(N)nc(NCC=O)c([N+](=O)[O-])c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(N)nc(NCC=O)c([N+](=O)[O-])c1=O",
        "std_free_energy": -7.052829742431641,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c(N)[nH+]c(NCC=O)c([N+](=O)[O-])c1=O",
        "std_free_energy": 8.058975219726562,
        "relative_population": 0.3478735288970439
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c(N)nc([NH2+]CC=O)c([N+](=O)[O-])c1=O",
        "std_free_energy": 7.712846279144287,
        "relative_population": 0.49174875800034645
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1c([NH3+])nc(NCC=O)c([N+](=O)[O-])c1=O",
        "std_free_energy": 8.833282470703125,
        "relative_population": 0.16037771310260962
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]