[
  {
    "molid": "mol38410",
    "smiles": "COc1ccc2c(c1)OC(C(C)C)CCN2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2c(c1)O[C@H](C(C)C)CCN2",
        "std_free_energy": -3.587939500808716,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2c(c1)O[C@H](C(C)C)CC[NH2+]2",
        "std_free_energy": -2.628782272338867,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.34999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]