[
  {
    "molid": "mol38404",
    "smiles": "CC(C)(C)NCC(O)COc1cccc2c1CCCC2=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)NC[C@@H](O)COc1cccc2c1CCCC2=O",
        "std_free_energy": -2.771155595779419,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)(C)[NH2+]C[C@@H](O)COc1cccc2c1CCCC2=O",
        "std_free_energy": -8.829339981079102,
        "relative_population": 0.9906606617652898
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.31999969482422,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]