[
  {
    "molid": "mol16879",
    "smiles": "COc1ccc(-c2ccc3c(NCCCNCc4cc(F)ccc4OC)ccnc3c2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(-c2ccc3c(NCCCNCc4cc(F)ccc4OC)ccnc3c2)cc1",
        "std_free_energy": -1.4486151933670044,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(-c2ccc3c([NH2+]CCCNCc4cc(F)ccc4OC)ccnc3c2)cc1",
        "std_free_energy": -7.714334487915039,
        "relative_population": 0.30336688288254704
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(-c2ccc3c(NCCC[NH2+]Cc4cc(F)ccc4OC)ccnc3c2)cc1",
        "std_free_energy": -8.082398414611816,
        "relative_population": 0.43834524668918146
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(-c2ccc3c(NCCCNCc4cc(F)ccc4OC)cc[nH+]c3c2)cc1",
        "std_free_energy": -7.553466320037842,
        "relative_population": 0.25828787042827145
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]