[
  {
    "molid": "mol31400",
    "smiles": "CN(O)C(=O)c1c[nH]cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(O)C(=O)c1c[nH]cn1",
        "std_free_energy": -6.597166538238525,
        "relative_population": 0.9998318149231897
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(O)C(=[OH+])c1c[nH]cn1",
        "std_free_energy": 2.944626569747925,
        "relative_population": 0.2939804567603357
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(O)C(=O)c1c[nH]c[nH+]1",
        "std_free_energy": 2.0684969425201416,
        "relative_population": 0.7060195432396643
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CN([O-])C(=O)c1c[nH]cn1",
        "std_free_energy": -3.097581386566162,
        "relative_population": 0.9872564975529308
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.57,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.06,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]