[
  {
    "molid": "mol7401",
    "smiles": "CCOc1nc(N(C)C)ncc1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOc1nc(N(C)C)ncc1[N+](=O)[O-]",
        "std_free_energy": -7.361782073974609,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOc1nc(N(C)C)[nH+]cc1[N+](=O)[O-]",
        "std_free_energy": 5.083687782287598,
        "relative_population": 0.5310920887362383
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOc1nc([NH+](C)C)ncc1[N+](=O)[O-]",
        "std_free_energy": 5.5428996086120605,
        "relative_population": 0.33553410483348106
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOc1[nH+]c(N(C)C)ncc1[N+](=O)[O-]",
        "std_free_energy": 6.46546745300293,
        "relative_population": 0.1333738064302808
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]