[
  {
    "molid": "mol14297",
    "smiles": "N#CC(C#N)=NNc1c(Cl)cccc1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#CC(C#N)=NNc1c(Cl)cccc1Cl",
        "std_free_energy": -3.627741813659668,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#CC(C#N)=[NH+]Nc1c(Cl)cccc1Cl",
        "std_free_energy": 14.195819854736328,
        "relative_population": 0.544726659300239
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N#CC(C#N)=N[NH2+]c1c(Cl)cccc1Cl",
        "std_free_energy": 14.375205993652344,
        "relative_population": 0.4552733406997609
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N#CC(C#N)=N[N-]c1c(Cl)cccc1Cl",
        "std_free_energy": -7.513362884521484,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.6999998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.69999980926514,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -0.67,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": -0.67000002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]