[
  {
    "molid": "mol13864",
    "smiles": "N#CC(C#N)=NNc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#CC(C#N)=NNc1ccccc1",
        "std_free_energy": -4.900908470153809,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#CC(C#N)=[NH+]Nc1ccccc1",
        "std_free_energy": 13.045886039733887,
        "relative_population": 0.6290367458750519
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N#CC(C#N)=N[NH2+]c1ccccc1",
        "std_free_energy": 13.573972702026367,
        "relative_population": 0.3709632541249482
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N#CC(C#N)=N[N-]c1ccccc1",
        "std_free_energy": -4.746367931365967,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.55,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.5500002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.55000019073486,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.525,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -0.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": -0.81999999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]