[
  {
    "molid": "mol16858",
    "smiles": "COc1ccc(Oc2ccc3c(NCCCNCc4cc(F)ccc4OC)ccnc3c2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(Oc2ccc3c(NCCCNCc4cc(F)ccc4OC)ccnc3c2)cc1",
        "std_free_energy": -1.3581652641296387,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(Oc2ccc3c([NH2+]CCCNCc4cc(F)ccc4OC)ccnc3c2)cc1",
        "std_free_energy": -7.770190238952637,
        "relative_population": 0.3031533652271841
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(Oc2ccc3c(NCCCNCc4cc(F)ccc4OC)cc[nH+]c3c2)cc1",
        "std_free_energy": -7.575782299041748,
        "relative_population": 0.24959282582904602
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(Oc2ccc3c(NCCC[NH2+]Cc4cc(F)ccc4OC)ccnc3c2)cc1",
        "std_free_energy": -8.159077644348145,
        "relative_population": 0.4472538089437698
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]