[
  {
    "molid": "mol34623",
    "smiles": "COc1ccc(/C=N/NC(=O)c2ccncc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(/C=N/NC(=O)c2ccncc2)cc1",
        "std_free_energy": -6.784903049468994,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(/C=N/NC(=[OH+])c2ccncc2)cc1",
        "std_free_energy": 3.0044643878936768,
        "relative_population": 0.05525132021685584
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(/C=N/NC(=O)c2cc[nH+]cc2)cc1",
        "std_free_energy": 0.5160313248634338,
        "relative_population": 0.665358037796299
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(/C=[NH+]/NC(=O)c2ccncc2)cc1",
        "std_free_energy": 1.3837456703186035,
        "relative_population": 0.2793906419868452
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.61000001430511,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]