[
  {
    "molid": "mol25591",
    "smiles": "CCOC(=O)CC(C(=O)OCC)n1cnc(C)c1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)C[C@H](C(=O)OCC)n1cnc(C)c1C",
        "std_free_energy": -5.052206039428711,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOC(=O)C[C@H](C(=O)OCC)n1c[nH+]c(C)c1C",
        "std_free_energy": -4.620328426361084,
        "relative_population": 0.9533058105075228
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]