[
  {
    "molid": "mol13951",
    "smiles": "CC(=O)CC(=S)Nc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)CC(=S)Nc1ccccc1",
        "std_free_energy": -4.883964538574219,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(=O)[CH-]C(=S)Nc1ccccc1",
        "std_free_energy": -0.8594565391540527,
        "relative_population": 0.13908915556754053
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC(=O)CC(=S)[N-]c1ccccc1",
        "std_free_energy": -2.681138038635254,
        "relative_population": 0.8598832583762455
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.57999992370606,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]