[
  {
    "molid": "mol36278",
    "smiles": "FC(F)(F)c1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "FC(F)(F)c1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1",
        "std_free_energy": -5.319576740264893,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "FC(F)(F)c1ccc2[nH]c(NCCc3c[nH]cn3)[nH+]c2c1",
        "std_free_energy": -6.128811836242676,
        "relative_population": 0.2257389155117374
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "FC(F)(F)c1ccc2[nH]c(NCCc3c[nH]c[nH+]3)nc2c1",
        "std_free_energy": -6.954106330871582,
        "relative_population": 0.5152610085506835
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "FC(F)(F)c1ccc2[nH]c([NH2+]CCc3c[nH]cn3)nc2c1",
        "std_free_energy": -6.266261100769043,
        "relative_population": 0.2590000759375792
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.07000017166138,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]