[
  {
    "molid": "mol29740",
    "smiles": "CCC[S+]([O-])c1ccc2[nH]c(NC(=O)OC)nc2c1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CCC[S@+]([O-])c1ccc2[nH]c(NC(=O)OC)nc2c1",
        "std_free_energy": -6.680586338043213,
        "relative_population": 0.9985583129955042
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCC[S@+]([O-])c1ccc2[n-]c(NC(=O)OC)nc2c1",
        "std_free_energy": -0.02680528163909912,
        "relative_population": 0.3339286817992497
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CCC[S@+]([O-])c1ccc2[nH]c([N-]C(=O)OC)nc2c1",
        "std_free_energy": -0.7150430679321289,
        "relative_population": 0.664586623731627
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.93,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]