[
  {
    "molid": "mol13287",
    "smiles": "CC(=O)CC(=S)Nc1ccc(C)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)CC(=S)Nc1ccc(C)cc1",
        "std_free_energy": -5.038463592529297,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(=O)[CH-]C(=S)Nc1ccc(C)cc1",
        "std_free_energy": -0.8688796758651733,
        "relative_population": 0.1846751058430828
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC(=O)CC(=S)[N-]c1ccc(C)cc1",
        "std_free_energy": -2.3531546592712402,
        "relative_population": 0.8147432883083323
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.65,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.6500001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.72999954223633,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]