[
  {
    "molid": "mol7461",
    "smiles": "COc1ncnc(NN)c1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ncnc(NN)c1[N+](=O)[O-]",
        "std_free_energy": -6.654122352600098,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ncnc([NH2+]N)c1[N+](=O)[O-]",
        "std_free_energy": 2.8976526260375977,
        "relative_population": 0.1749910207821476
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1nc[nH+]c(NN)c1[N+](=O)[O-]",
        "std_free_energy": 2.251615524291992,
        "relative_population": 0.3338767004651967
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ncnc(N[NH3+])c1[N+](=O)[O-]",
        "std_free_energy": 3.266183853149414,
        "relative_population": 0.12104997001530585
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1[nH+]cnc(NN)c1[N+](=O)[O-]",
        "std_free_energy": 2.1486618518829346,
        "relative_population": 0.37008230873734976
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.72,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.72000002861023,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]