[
  {
    "molid": "mol9766",
    "smiles": "CC(C)c1n[nH]c(=O)[nH]c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)c1n[nH]c(=O)[nH]c1=O",
        "std_free_energy": -5.4070539474487305,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)c1n[n-]c(=O)[nH]c1=O",
        "std_free_energy": -3.518141269683838,
        "relative_population": 0.2051885559636295
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(C)c1n[nH]c(=O)[n-]c1=O",
        "std_free_energy": -4.872316837310791,
        "relative_population": 0.7948114440363705
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.45,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]