[
  {
    "molid": "mol36445",
    "smiles": "CN(C1=NSC(c2ccccc2)=NS1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C1=NSC(c2ccccc2)=NS1)c1ccccc1",
        "std_free_energy": -3.6955292224884033,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C1=[NH+]SC(c2ccccc2)=NS1)c1ccccc1",
        "std_free_energy": -6.52426815032959,
        "relative_population": 0.7812296663273443
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C1=NSC(c2ccccc2)=[NH+]S1)c1ccccc1",
        "std_free_energy": -5.2514214515686035,
        "relative_population": 0.21877033367265564
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.84999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]