[
  {
    "molid": "mol3393",
    "smiles": "O=C(O)c1ccccc1/N=N/c1ccc(O)cc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(O)c1ccccc1/N=N/c1ccc(O)cc1",
        "std_free_energy": -4.2065229415893555,
        "relative_population": 0.9990458099039198
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)c1ccccc1/[NH+]=N/c1ccc(O)cc1",
        "std_free_energy": 10.092666625976562,
        "relative_population": 0.1799606610103278
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=C([O-])c1ccccc1/[NH+]=[NH+]/c1ccc(O)cc1",
        "std_free_energy": 8.683805465698242,
        "relative_population": 0.7362718686980678
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=C(O)c1ccccc1/[NH+]=[NH+]/c1ccc(O)cc1",
        "std_free_energy": 13.510246276855469,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1ccccc1/N=N/c1ccc([O-])cc1",
        "std_free_energy": -1.7343249320983887,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])c1ccccc1/N=N/c1ccc(O)cc1",
        "std_free_energy": -9.268229484558105,
        "relative_population": 0.9980915319770921
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.66000008583069,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -1.26,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.2,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]