[
  {
    "molid": "mol36211",
    "smiles": "Clc1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Clc1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1",
        "std_free_energy": -5.370786666870117,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Clc1ccc2[nH]c(NCCc3c[nH]c[nH+]3)nc2c1",
        "std_free_energy": -7.205729961395264,
        "relative_population": 0.48091165607578124
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Clc1ccc2[nH]c([NH2+]CCc3c[nH]cn3)nc2c1",
        "std_free_energy": -6.547518253326416,
        "relative_population": 0.24900472643865657
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Clc1ccc2[nH]c(NCCc3c[nH]cn3)[nH+]c2c1",
        "std_free_energy": -6.628777980804443,
        "relative_population": 0.2700836174855622
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.15999984741211,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]