[
  {
    "molid": "mol38407",
    "smiles": "CC(C(=O)CCN(C)C)N1C(=O)C2CC=CCC2C1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](C(=O)CCN(C)C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O",
        "std_free_energy": -4.150360584259033,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[C@H](C(=O)CC[NH+](C)C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O",
        "std_free_energy": -7.906307220458984,
        "relative_population": 0.9899532646650729
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.46000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]