[
  {
    "molid": "mol31831",
    "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_1",
        "charge": 1,
        "smiles": "CCC[S@+](O)c1ccc2[nH]c(NC(=O)OC)nc2c1",
        "std_free_energy": 3.084695816040039,
        "relative_population": 0.4514752902425513
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        "id": "1_2",
        "charge": 1,
        "smiles": "CCC[S@+]([O-])c1ccc2[nH]c(NC(=O)OC)[nH+]c2c1",
        "std_free_energy": 2.889984130859375,
        "relative_population": 0.5485247097574487
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      {
        "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
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    ],
    "macro_pka_values": [
      {
        "pka_value": 9.93,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]