[
  {
    "molid": "mol36277",
    "smiles": "FC(F)(F)c1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "FC(F)(F)c1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1",
        "std_free_energy": -5.227306365966797,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "FC(F)(F)c1ccc2[nH]c(NCCCc3c[nH]cn3)[nH+]c2c1",
        "std_free_energy": -5.898044109344482,
        "relative_population": 0.16888291157665922
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "FC(F)(F)c1ccc2[nH]c([NH2+]CCCc3c[nH]cn3)nc2c1",
        "std_free_energy": -6.62489128112793,
        "relative_population": 0.34934249977443427
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "FC(F)(F)c1ccc2[nH]c(NCCCc3c[nH]c[nH+]3)nc2c1",
        "std_free_energy": -6.946314811706543,
        "relative_population": 0.48177458864890643
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.40999984741211,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]