[
  {
    "molid": "mol16097",
    "smiles": "COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CN(CC2CCOCC2)CC4)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CN(CC2CCOCC2)CC4)cc1",
        "std_free_energy": -4.668333053588867,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)C[NH+](CC2CCOCC2)CC4)cc1",
        "std_free_energy": -7.632878303527832,
        "relative_population": 0.9905428422831435
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]