[
  {
    "molid": "mol16931",
    "smiles": "CCC(CC)c1ccc2c(NCCCNCc3cc(F)ccc3OC)ccnc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC(CC)c1ccc2c(NCCCNCc3cc(F)ccc3OC)ccnc2c1",
        "std_free_energy": -1.366715669631958,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC(CC)c1ccc2c([NH2+]CCCNCc3cc(F)ccc3OC)ccnc2c1",
        "std_free_energy": -7.816146373748779,
        "relative_population": 0.3699908642888899
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCC(CC)c1ccc2c(NCCC[NH2+]Cc3cc(F)ccc3OC)ccnc2c1",
        "std_free_energy": -7.759341239929199,
        "relative_population": 0.34955928677367715
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCC(CC)c1ccc2c(NCCCNCc3cc(F)ccc3OC)cc[nH+]c2c1",
        "std_free_energy": -7.539062976837158,
        "relative_population": 0.280449848937433
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]