[
  {
    "molid": "mol35011",
    "smiles": "CC(C)(C)C1CSC(Nc2cccnc2)=N1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(C)[C@@H]1CSC(Nc2ccc[nH+]c2)=N1",
        "std_free_energy": -2.9453248977661133,
        "relative_population": 0.0997780858076398
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)(C)[C@@H]1CSC(Nc2cccnc2)=[NH+]1",
        "std_free_energy": -5.145017623901367,
        "relative_population": 0.9002219141923602
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC(C)(C)[C@@H]1CSC(Nc2ccc[nH+]c2)=[NH+]1",
        "std_free_energy": 4.8912858963012695,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.89000010490417,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]