[
  {
    "molid": "mol12668",
    "smiles": "CNCC(=O)c1ccc(O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH2+]CC(=O)c1ccc([O-])cc1",
        "std_free_energy": -3.632012128829956,
        "relative_population": 0.5323211432634009
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CNCC(=O)c1ccc(O)cc1",
        "std_free_energy": -3.502547025680542,
        "relative_population": 0.46767885673659926
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CNCC(=O)c1ccc([O-])cc1",
        "std_free_energy": 2.04345965385437,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.6999998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]