[
  {
    "molid": "mol14432",
    "smiles": "N#CC(C#N)=NNc1ccc(CCCl)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#CC(C#N)=NNc1ccc(CCCl)cc1",
        "std_free_energy": -4.739483833312988,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#CC(C#N)=[NH+]Nc1ccc(CCCl)cc1",
        "std_free_energy": 13.018526077270508,
        "relative_population": 0.5479065704445554
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N#CC(C#N)=N[NH2+]c1ccc(CCCl)cc1",
        "std_free_energy": 13.210741996765137,
        "relative_population": 0.4520934295554447
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N#CC(C#N)=N[N-]c1ccc(CCCl)cc1",
        "std_free_energy": -4.746509552001953,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": -0.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]