[
  {
    "molid": "mol37622",
    "smiles": "COc1cc2c(cc1O)CCN1Cc3c(ccc(OC)c3OC)C[C@@H]21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc2c(cc1O)CCN1Cc3c(ccc(OC)c3OC)C[C@@H]21",
        "std_free_energy": -1.1415436267852783,
        "relative_population": 0.3216126527073971
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1cc2c(cc1[O-])CC[NH+]1Cc3c(ccc(OC)c3OC)C[C@@H]21",
        "std_free_energy": -1.8879141807556152,
        "relative_population": 0.678387347292603
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1cc2c(cc1[O-])CCN1Cc3c(ccc(OC)c3OC)C[C@@H]21",
        "std_free_energy": 5.062116622924805,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.55000019073486,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]