[
  {
    "molid": "mol16685",
    "smiles": "COc1ccc(-c2ccc(CCCNc3ccc(CN4CCC(O)CC4)cc3)nn2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(-c2ccc(CCCNc3ccc(CN4CCC(O)CC4)cc3)nn2)cc1",
        "std_free_energy": -3.7582573890686035,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(-c2ccc(CCCNc3ccc(C[NH+]4CCC(O)CC4)cc3)nn2)cc1",
        "std_free_energy": -8.93255615234375,
        "relative_population": 0.8987564453702654
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]