[
  {
    "molid": "mol37774",
    "smiles": "CCC(=O)C(CC(C)N1CCCOCC1)(c1ccccc1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC(=O)C(C[C@@H](C)N1CCCOCC1)(c1ccccc1)c1ccccc1",
        "std_free_energy": -5.241893768310547,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCC(=O)C(C[C@@H](C)[NH+]1CCCOCC1)(c1ccccc1)c1ccccc1",
        "std_free_energy": -6.784627437591553,
        "relative_population": 0.9937017047298194
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.67999982833862,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.69999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]