[
  {
    "molid": "mol7056",
    "smiles": "CCOC(=O)c1cnc(O)nc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)c1cnc(O)nc1N",
        "std_free_energy": -7.116201877593994,
        "relative_population": 0.9999995555359327
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)c1cnc(O)[nH+]c1N",
        "std_free_energy": 4.414712905883789,
        "relative_population": 0.46961454720446427
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOC(=O)c1c[nH+]c(O)nc1N",
        "std_free_energy": 4.619293212890625,
        "relative_population": 0.3827308263711629
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOC(=O)c1cnc(O)nc1[NH3+]",
        "std_free_energy": 5.571749210357666,
        "relative_population": 0.14765462642437277
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCOC(=O)c1cnc([O-])nc1N",
        "std_free_energy": 0.5440311431884766,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]