[
  {
    "molid": "mol2819",
    "smiles": "CCc1ccc(-c2cn3c(n2)SCC3)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1ccc(-c2cn3c(n2)SCC3)cc1",
        "std_free_energy": -5.958202362060547,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1ccc(-c2cn3c([nH+]2)SCC3)cc1",
        "std_free_energy": -1.9073047637939453,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]