[
  {
    "molid": "mol34302",
    "smiles": "C[N+](C)(C)CC(=O)NN=CCc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[N+](C)(C)CC(=O)[N-]N=CCc1ccccc1",
        "std_free_energy": -0.7403385043144226,
        "relative_population": 0.8498357399912106
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[N+](C)(C)CC(=O)NN=C[CH-]c1ccccc1",
        "std_free_energy": 0.9929748177528381,
        "relative_population": 0.15016426000878935
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[N+](C)(C)CC(=O)NN=CCc1ccccc1",
        "std_free_energy": -6.849142074584961,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.14999961853027,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]