[
  {
    "molid": "mol33579",
    "smiles": "CCN(CC)c1ccc(N=Nc2ccc(C(=O)OC)cc2)cc1",
    "microspecies": [
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCN(CC)c1ccc([NH+]=[NH+]c2ccc(C(=O)OC)cc2)cc1",
        "std_free_energy": 9.348533630371094,
        "relative_population": 0.9664525862484753
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "CC[NH+](CC)c1ccc([NH+]=[NH+]c2ccc(C(=O)OC)cc2)cc1",
        "std_free_energy": 13.691584587097168,
        "relative_population": 0.9984061135987018
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -2.7,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": -2.70000004768372,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]