[
  {
    "molid": "mol21041",
    "smiles": "COc1cccc(CN(CCN(CCN(C)C)Cc2ccccc2)Cc2ccccc2)c1",
    "microspecies": [
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1cccc(C[NH+](CCN(CC[NH+](C)C)Cc2ccccc2)Cc2ccccc2)c1",
        "std_free_energy": -11.56441879272461,
        "relative_population": 0.997334304379212
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "COc1cccc(C[NH+](CC[NH+](CC[NH+](C)C)Cc2ccccc2)Cc2ccccc2)c1",
        "std_free_energy": -1.876101016998291,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.37,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]