[
  {
    "molid": "mol11613",
    "smiles": "CCOC(=O)C(C(=O)OCC)C1NC(=O)Nc2nn[nH]c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)C(C(=O)OCC)[C@H]1NC(=O)Nc2nn[nH]c21",
        "std_free_energy": -5.892792701721191,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)C(C(=O)OCC)[C@H]1NC(=O)Nc2n[nH+][nH]c21",
        "std_free_energy": 5.031728744506836,
        "relative_population": 0.252688904518376
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOC(=O)C(C(=O)OCC)[C@H]1NC(=O)Nc2[nH+]n[nH]c21",
        "std_free_energy": 3.94740629196167,
        "relative_population": 0.747311095481624
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCOC(=O)C(C(=O)OCC)[C@H]1NC(=O)Nc2[nH+][nH+][nH]c21",
        "std_free_energy": 14.981576919555664,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCOC(=O)C(C(=O)OCC)[C@H]1NC(=O)Nc2nn[n-]c21",
        "std_free_energy": -4.448596954345703,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.73,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -1.66,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]