[
  {
    "molid": "mol19609",
    "smiles": "Cc1ccccc1OCCN1CCN(CC(=O)Nc2nccs2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccccc1OCCN1CCN(CC(=O)Nc2nccs2)CC1",
        "std_free_energy": -6.212183952331543,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccccc1OCC[NH+]1CCN(CC(=O)Nc2nccs2)CC1",
        "std_free_energy": -7.377798080444336,
        "relative_population": 0.711922898619533
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ccccc1OCCN1CC[NH+](CC(=O)Nc2nccs2)CC1",
        "std_free_energy": -6.444826126098633,
        "relative_population": 0.28005826274260465
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.11,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]