[
  {
    "molid": "mol36727",
    "smiles": "O=C(O)c1ccccc1N=C/C=C/c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])c1ccccc1/[NH+]=C\\C=C\\c1ccccc1",
        "std_free_energy": -7.94153356552124,
        "relative_population": 0.9148614454590606
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(O)c1ccccc1/N=C\\C=C\\c1ccccc1",
        "std_free_energy": -5.567040920257568,
        "relative_population": 0.0851385545409394
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)c1ccccc1/[NH+]=C\\C=C\\c1ccccc1",
        "std_free_energy": 2.2500457763671875,
        "relative_population": 0.9170046903531149
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "OC(=[OH+])c1ccccc1/N=C\\C=C\\c1ccccc1",
        "std_free_energy": 4.652374267578125,
        "relative_population": 0.0829953096468851
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.11999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]