[
  {
    "molid": "mol4756",
    "smiles": "CCOC(=O)C(C(=O)OCC)C1Nc2ncncc2N=C1O",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CCOC(=O)C(C(=O)OCC)[C@H]1Nc2ncncc2N=C1O",
        "std_free_energy": -5.555825710296631,
        "relative_population": 0.9989888006299947
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)C(C(=O)OCC)[C@H]1Nc2nc[nH+]cc2N=C1O",
        "std_free_energy": 4.615911483764648,
        "relative_population": 0.4538344462976141
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CCOC(=O)C(C(=O)OCC)[C@H]1Nc2[nH+]cncc2N=C1O",
        "std_free_energy": 5.507256031036377,
        "relative_population": 0.18611931164724324
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CCOC(=O)C(C(=O)OCC)[C@H]1Nc2ncncc2[NH+]=C1O",
        "std_free_energy": 5.610571384429932,
        "relative_population": 0.16785031081062102
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "CCOC(=O)C(C(=O)OCC)[C@H]1[NH2+]c2ncncc2N=C1O",
        "std_free_energy": 5.475873947143555,
        "relative_population": 0.19205273819838548
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCOC(=O)C(C(=O)OCC)[C@H]1Nc2ncncc2N=C1[O-]",
        "std_free_energy": -2.697523593902588,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CCOC(=O)[C-](C(=O)OCC)[C@H]1Nc2ncncc2N=C1[O-]",
        "std_free_energy": 6.981221675872803,
        "relative_population": 0.18550798613653316
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CCOC(=O)C(C(=O)OCC)[C@H]1[N-]c2ncncc2N=C1[O-]",
        "std_free_energy": 7.608074188232422,
        "relative_population": 0.09911149422251528
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CCOC(=O)[C-](C(=O)OCC)[C@H]1[N-]c2ncncc2N=C1O",
        "std_free_energy": 5.631505012512207,
        "relative_population": 0.7153805196409515
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.11,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.19,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]