[
  {
    "molid": "mol29605",
    "smiles": "CC(C)C(/N=C/c1ccccc1O)C(=O)O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC(C)[C@H](/[NH+]=C/c1ccccc1O)C(=O)[O-]",
        "std_free_energy": -9.866554260253906,
        "relative_population": 0.9964253479637492
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)[C@H](/N=C/c1ccccc1O)C(O)=[OH+]",
        "std_free_energy": 4.472412586212158,
        "relative_population": 0.057714625081345464
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)[C@H](/[NH+]=C/c1ccccc1O)C(=O)O",
        "std_free_energy": 1.6796150207519531,
        "relative_population": 0.9422853749186545
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]