[
  {
    "molid": "mol2953",
    "smiles": "N#Cc1c(-c2ccccc2)nc(SCc2ccccc2)[nH]c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1c(-c2ccccc2)nc(SCc2ccccc2)[nH]c1=O",
        "std_free_energy": -5.669749736785889,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N#Cc1c(-c2ccccc2)nc(SCc2ccccc2)[n-]c1=O",
        "std_free_energy": -5.245676040649414,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Novartis"
      }
    ]
  }
]