[
  {
    "molid": "mol34540",
    "smiles": "c1ccc2sc(NCCc3c[nH]cn3)nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc2sc(NCCc3c[nH]cn3)nc2c1",
        "std_free_energy": -5.160459518432617,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc2sc(NCCc3c[nH]c[nH+]3)nc2c1",
        "std_free_energy": -6.971199989318848,
        "relative_population": 0.7575703671165063
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc2sc(NCCc3c[nH]cn3)[nH+]c2c1",
        "std_free_energy": -4.346486568450928,
        "relative_population": 0.054893942534737936
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1ccc2sc([NH2+]CCc3c[nH]cn3)nc2c1",
        "std_free_energy": -5.575052738189697,
        "relative_population": 0.1875356903487558
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.05000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]