[
  {
    "molid": "mol35744",
    "smiles": "O=C1C(N=Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)SC(=S)N1Nc1ccccc1",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "O=C1[C@@H](N=Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)SC(=S)N1Nc1ccccc1",
        "std_free_energy": -5.890537738800049,
        "relative_population": 0.9993098245984384
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1[C@@H](N=Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)SC(=S)N1Nc1ccccc1",
        "std_free_energy": -6.827129364013672,
        "relative_population": 0.22397471028500965
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=C1C(N=Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)SC(=S)N1[N-]c1ccccc1",
        "std_free_energy": -5.368260860443115,
        "relative_population": 0.05207394050586537
      },
      {
        "id": "-1_6",
        "charge": -1,
        "smiles": "O=c1[c-](N=Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)sc(=S)n1Nc1ccccc1",
        "std_free_energy": -8.000312805175781,
        "relative_population": 0.7239458422965951
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.88000011444092,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]