[
  {
    "molid": "mol36478",
    "smiles": "C(=N/Nc1ccccc1)\\c1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C(=N/Nc1ccccc1)\\c1ccccn1",
        "std_free_energy": -7.481797695159912,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C(=N/[NH2+]c1ccccc1)\\c1ccccn1",
        "std_free_energy": -1.6236240863800049,
        "relative_population": 0.235924203575514
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C(=N/Nc1ccccc1)\\c1cccc[nH+]1",
        "std_free_energy": -2.309896945953369,
        "relative_population": 0.4686158931424172
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C(=[NH+]/Nc1ccccc1)\\c1ccccn1",
        "std_free_energy": -1.848646640777588,
        "relative_population": 0.29545990328206867
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.1399998664856,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]