[
  {
    "molid": "mol34235",
    "smiles": "COc1ccc2c(c1OC)CN(C)CCc1cc3c(cc1C(=O)C2)OCO3",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2c(c1OC)CN(C)CCc1cc3c(cc1C(=O)C2)OCO3",
        "std_free_energy": -2.776453971862793,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2c(c1OC)C[NH+](C)CCc1cc3c(cc1C(=O)C2)OCO3",
        "std_free_energy": -7.911022186279297,
        "relative_population": 0.9989099838124912
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.8899998664856,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]