[
  {
    "molid": "mol6681",
    "smiles": "COC(=O)c1c(NC(=O)N(C)C)ncn1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)c1c(NC(=O)N(C)C)ncn1C",
        "std_free_energy": -6.8646440505981445,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)c1c(NC(=O)N(C)C)[nH+]cn1C",
        "std_free_energy": 5.360378265380859,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]