[
  {
    "molid": "mol16853",
    "smiles": "COc1cccc(Oc2ccc3c(NCCCNCc4cc(F)ccc4OC)ccnc3c2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc(Oc2ccc3c(NCCCNCc4cc(F)ccc4OC)ccnc3c2)c1",
        "std_free_energy": -1.3339930772781372,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc(Oc2ccc3c(NCCC[NH2+]Cc4cc(F)ccc4OC)ccnc3c2)c1",
        "std_free_energy": -8.409400939941406,
        "relative_population": 0.5105198303321518
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cccc(Oc2ccc3c(NCCCNCc4cc(F)ccc4OC)cc[nH+]c3c2)c1",
        "std_free_energy": -7.603634357452393,
        "relative_population": 0.22807234911124116
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cccc(Oc2ccc3c([NH2+]CCCNCc4cc(F)ccc4OC)ccnc3c2)c1",
        "std_free_energy": -7.740053176879883,
        "relative_population": 0.26140782055660716
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]