[
  {
    "molid": "mol16897",
    "smiles": "FC(F)(F)c1cc(-c2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc(C(F)(F)F)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "FC(F)(F)c1cc(-c2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc(C(F)(F)F)c1",
        "std_free_energy": -2.043951988220215,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "FC(F)(F)c1cc(-c2ccc3c(NCCCNCc4ccc5c(c4)OCO5)cc[nH+]c3c2)cc(C(F)(F)F)c1",
        "std_free_energy": -7.467215538024902,
        "relative_population": 0.22681254455774572
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "FC(F)(F)c1cc(-c2ccc3c(NCCC[NH2+]Cc4ccc5c(c4)OCO5)ccnc3c2)cc(C(F)(F)F)c1",
        "std_free_energy": -8.34665584564209,
        "relative_population": 0.5465163304431653
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "FC(F)(F)c1cc(-c2ccc3c([NH2+]CCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc(C(F)(F)F)c1",
        "std_free_energy": -7.466591835021973,
        "relative_population": 0.22667112499908904
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]