[
  {
    "molid": "mol5797",
    "smiles": "CC(=O)NN=C1CCN(C)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)NN=C1CCN(C)CC1",
        "std_free_energy": -5.1943864822387695,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)NN=C1CC[NH+](C)CC1",
        "std_free_energy": -7.260648250579834,
        "relative_population": 0.9851167076909259
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.4499998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.44999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]