[
  {
    "molid": "mol29739",
    "smiles": "CCCC(=S)c1ccc2[nH]c(NC(=O)OC)nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCC(=S)c1ccc2[nH]c(NC(=O)OC)nc2c1",
        "std_free_energy": -6.5885748863220215,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCC(=S)c1ccc2[nH]c(NC(=[OH+])OC)nc2c1",
        "std_free_energy": 2.8458735942840576,
        "relative_population": 0.16428562431889013
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCC(=S)c1ccc2[nH]c(NC(=O)OC)[nH+]c2c1",
        "std_free_energy": 1.2191932201385498,
        "relative_population": 0.8357143756811098
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]