[
  {
    "molid": "mol35631",
    "smiles": "CCN(CC)CC(=O)Nc1ccc(N(C)C)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CC(=O)Nc1ccc(N(C)C)cc1",
        "std_free_energy": -4.692395210266113,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)CC(=O)Nc1ccc(N(C)C)cc1",
        "std_free_energy": -8.586185455322266,
        "relative_population": 0.8464321719329834
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(CC)CC(=O)Nc1ccc([NH+](C)C)cc1",
        "std_free_energy": -6.848959445953369,
        "relative_population": 0.1489788070597068
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.05000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.22999954223633,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]