[
  {
    "molid": "mol27141",
    "smiles": "N#CCC(N)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#CCC(N)=O",
        "std_free_energy": -6.220478057861328,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N#C[CH-]C(N)=O",
        "std_free_energy": 6.618393898010254,
        "relative_population": 0.27060180327623823
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N#CCC([NH-])=O",
        "std_free_energy": 5.626822471618652,
        "relative_population": 0.7293981967237617
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 13.45,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]