[
  {
    "molid": "mol33941",
    "smiles": "CC(=O)N1CN2CN(C1)CN(C(C)=O)C2",
    "microspecies": [
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC(=O)N1C[NH+]2CN(C(C)=O)C[NH+](C1)C2",
        "std_free_energy": 9.658970832824707,
        "relative_population": 0.9995437941403634
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "CC(=[OH+])N1CN2CN(C(C)=[OH+])C[NH+](C2)C1",
        "std_free_energy": 21.123516082763672,
        "relative_population": 0.4767785353852102
      },
      {
        "id": "3_2",
        "charge": 3,
        "smiles": "CC(=O)N1C[NH+]2CN(C(C)=[OH+])C[NH+](C1)C2",
        "std_free_energy": 21.030563354492188,
        "relative_population": 0.5232214646147898
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.699999988079071,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]