[
  {
    "molid": "mol15496",
    "smiles": "CCCC1N=C(N)N=C(Nc2ccc(SC)cc2)N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC[C@@H]1N=C(N)N=C(Nc2ccc(SC)cc2)N1",
        "std_free_energy": -0.1779506504535675,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC[C@H]1NC(Nc2ccc(SC)cc2)=NC(N)=[NH+]1",
        "std_free_energy": -9.504590034484863,
        "relative_population": 0.6614222385273612
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCC[C@@H]1N=C(N)[NH+]=C(Nc2ccc(SC)cc2)N1",
        "std_free_energy": -8.834951400756836,
        "relative_population": 0.33857776147263896
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]