[
  {
    "molid": "mol11885",
    "smiles": "CCOC(=O)C(C(=O)OCC)C1NC(=O)Nc2nccnc21",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCOC(=O)C(C(=O)OCC)[C@@H]1[N-]C(=O)Nc2nccnc21",
        "std_free_energy": 2.7118210792541504,
        "relative_population": 0.16276384240574346
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCOC(=O)C(C(=O)OCC)[C@@H]1NC(=O)[N-]c2nccnc21",
        "std_free_energy": 2.0034165382385254,
        "relative_population": 0.33053246078560167
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CCOC(=O)[C-](C(=O)OCC)[C@@H]1NC(=O)Nc2nccnc21",
        "std_free_energy": 1.5761950016021729,
        "relative_population": 0.5067036968086549
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CCOC(=O)[C-](C(=O)OCC)[C@@H]1NC(=O)[N-]c2nccnc21",
        "std_free_energy": 5.588858604431152,
        "relative_population": 0.2673064180826493
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CCOC(=O)[C-](C(=O)OCC)[C@@H]1[N-]C(=O)Nc2nccnc21",
        "std_free_energy": 5.203030586242676,
        "relative_population": 0.393162751394807
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CCOC(=O)C(C(=O)OCC)[C@@H]1[N-]C(=O)[N-]c2nccnc21",
        "std_free_energy": 5.349689483642578,
        "relative_population": 0.3395308305225437
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.43,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]