[
  {
    "molid": "mol31421",
    "smiles": "C#Cc1ccc(N(O)C(C)=O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C#Cc1ccc(N(O)C(C)=O)cc1",
        "std_free_energy": -6.373941421508789,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C#Cc1ccc(N([O-])C(C)=O)cc1",
        "std_free_energy": -1.6697028875350952,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.255,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]