[
  {
    "molid": "mol4806",
    "smiles": "CCOC(=O)c1nc(OCC)nc2c1N=C(O)CN2",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCOC(=O)c1nc(OCC)nc2c1N=C(O)CN2",
        "std_free_energy": -5.798376560211182,
        "relative_population": 0.9999862882833945
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)c1nc(OCC)nc2c1N=C(O)C[NH2+]2",
        "std_free_energy": 9.05204963684082,
        "relative_population": 0.054163451577892305
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOC(=O)c1[nH+]c(OCC)nc2c1N=C(O)CN2",
        "std_free_energy": 7.181464672088623,
        "relative_population": 0.35163416128577857
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOC(=O)c1nc(OCC)nc2c1[NH+]=C(O)CN2",
        "std_free_energy": 6.9798054695129395,
        "relative_population": 0.4302001317914727
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "CCOC(=O)c1nc(OCC)[nH+]c2c1N=C(O)CN2",
        "std_free_energy": 7.94805383682251,
        "relative_population": 0.1633674822973587
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.14,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]