[
  {
    "molid": "mol34500",
    "smiles": "COc1ccc(C(=O)N(C)CCNc2ccccc2)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(C(=O)N(C)CC[NH2+]c2ccccc2)cc1",
        "std_free_energy": 0.05385741591453552,
        "relative_population": 0.9369852110054243
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(C(=[OH+])N(C)CCNc2ccccc2)cc1",
        "std_free_energy": 2.753155469894409,
        "relative_population": 0.06301478899457559
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1ccc(C(=[OH+])N(C)CC[NH2+]c2ccccc2)cc1",
        "std_free_energy": 15.906662940979004,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.550000011920929,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]