[
  {
    "molid": "mol16686",
    "smiles": "COc1ccc(-c2ccc(CCCNc3ccc(CN4CCC(NC(C)=O)CC4)cc3)nn2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(-c2ccc(CCCNc3ccc(CN4CCC(NC(C)=O)CC4)cc3)nn2)cc1",
        "std_free_energy": -3.4907984733581543,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(-c2ccc(CCCNc3ccc(C[NH+]4CCC(NC(C)=O)CC4)cc3)nn2)cc1",
        "std_free_energy": -8.871667861938477,
        "relative_population": 0.8881177778569707
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(-c2ccc(CCC[NH2+]c3ccc(CN4CCC(NC(C)=O)CC4)cc3)nn2)cc1",
        "std_free_energy": -6.408769607543945,
        "relative_population": 0.0756567083561678
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]