[
  {
    "molid": "mol7071",
    "smiles": "Nc1nc(O)c([N+](=O)[O-])c(NCC=O)n1",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "Nc1nc(O)c([N+](=O)[O-])c(NCC=O)n1",
        "std_free_energy": -6.081334590911865,
        "relative_population": 0.999990454716748
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc(NCC=O)c([N+](=O)[O-])c(O)[nH+]1",
        "std_free_energy": 10.905244827270508,
        "relative_population": 0.2894511569551319
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc(O)c([N+](=O)[O-])c([NH2+]CC=O)n1",
        "std_free_energy": 10.994565963745117,
        "relative_population": 0.2647180854222198
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "[NH3+]c1nc(O)c([N+](=O)[O-])c(NCC=O)n1",
        "std_free_energy": 11.51442813873291,
        "relative_population": 0.15740203364513247
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "Nc1nc(O)c([N+](=O)[O-])c(NCC=O)[nH+]1",
        "std_free_energy": 11.166393280029297,
        "relative_population": 0.2229256069851224
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1nc([O-])c([N+](=O)[O-])c(NCC=O)n1",
        "std_free_energy": -5.2617573738098145,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]