[
  {
    "molid": "mol36604",
    "smiles": "COC(=O)N=c1c[n+](C(C)C)[n-]o1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)N=c1c[n+](C(C)C)[n-]o1",
        "std_free_energy": -4.261314868927002,
        "relative_population": 0.9999159235833581
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)N=c1c[n+](C(C)C)[nH]o1",
        "std_free_energy": 2.6802284717559814,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.6800000667572,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]