[
  {
    "molid": "mol36479",
    "smiles": "C(=N/Nc1ccccn1)\\c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C(=N/Nc1ccccn1)\\c1ccccc1",
        "std_free_energy": -6.925565719604492,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C(=N/Nc1cccc[nH+]1)\\c1ccccc1",
        "std_free_energy": -3.0228075981140137,
        "relative_population": 0.3547409988196374
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C(=N/[NH2+]c1ccccn1)\\c1ccccc1",
        "std_free_energy": -2.332693576812744,
        "relative_population": 0.17790930911705577
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C(=[NH+]/Nc1ccccn1)\\c1ccccc1",
        "std_free_energy": -3.298497438430786,
        "relative_population": 0.46734969206330684
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.05999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]