[
  {
    "molid": "mol13223",
    "smiles": "N#CC(C#N)=NNc1ccccc1O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "N#CC(C#N)=NNc1ccccc1O",
        "std_free_energy": -4.708595275878906,
        "relative_population": 0.9999999279893108
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N#CC(C#N)=NNc1ccccc1[O-]",
        "std_free_energy": -5.1196064949035645,
        "relative_population": 0.49809874020457096
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N#CC(C#N)=N[N-]c1ccccc1O",
        "std_free_energy": -5.127211570739746,
        "relative_population": 0.5019012597954291
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.0999999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.09999990463257,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]