[
  {
    "molid": "mol29563",
    "smiles": "CC(=O)CC(C)(C)Nc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)CC(C)(C)Nc1ccccc1",
        "std_free_energy": -4.604708671569824,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)CC(C)(C)[NH2+]c1ccccc1",
        "std_free_energy": -1.3715821504592896,
        "relative_population": 0.84634485413111
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=[OH+])CC(C)(C)Nc1ccccc1",
        "std_free_energy": 0.3346339762210846,
        "relative_population": 0.15365514586888993
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]