[
  {
    "molid": "mol26914",
    "smiles": "CC(=O)NC1=C(O)CC(C)(C)CC1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)NC1=C(O)CC(C)(C)CC1=O",
        "std_free_energy": -3.8711323738098145,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)NC1=C(O)CC(C)(C)CC1=[OH+]",
        "std_free_energy": 8.401567459106445,
        "relative_population": 0.7532081018080755
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=[OH+])NC1=C(O)CC(C)(C)CC1=O",
        "std_free_energy": 9.517363548278809,
        "relative_population": 0.24679189819192457
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]