[
  {
    "molid": "mol32602",
    "smiles": "COc1ccc(N=Nc2ccncc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(N=Nc2ccncc2)cc1",
        "std_free_energy": -5.899299621582031,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(N=Nc2cc[nH+]cc2)cc1",
        "std_free_energy": -1.498608112335205,
        "relative_population": 0.47644625284911485
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(N=[NH+]c2ccncc2)cc1",
        "std_free_energy": -1.5928928852081299,
        "relative_population": 0.5235537471508851
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.5300002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.53000020980835,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]