[
  {
    "molid": "mol15977",
    "smiles": "CC(=O)CC(N)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)CC(N)=O",
        "std_free_energy": -6.730316162109375,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)[CH-]C(N)=O",
        "std_free_energy": 2.4481077194213867,
        "relative_population": 0.9285252955229796
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(=O)CC([NH-])=O",
        "std_free_energy": 5.063053607940674,
        "relative_population": 0.06794181895465898
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.41,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.3999996185303,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.4099998474121,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]