[
  {
    "molid": "mol13319",
    "smiles": "N#CC(C#N)=C(O)c1ccc(N)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#CC(C#N)=C([O-])c1ccc([NH3+])cc1",
        "std_free_energy": -3.804917812347412,
        "relative_population": 0.8477723553648263
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "N#CC(C#N)=C(O)c1ccc(N)cc1",
        "std_free_energy": -2.0876827239990234,
        "relative_population": 0.15222764463517363
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N#CC(C#N)=C([O-])c1ccc(N)cc1",
        "std_free_energy": -9.864596366882324,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.28,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.2800002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]