[
  {
    "molid": "mol13286",
    "smiles": "CC(=O)CC(=S)Nc1cccc(C)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)CC(=S)Nc1cccc(C)c1",
        "std_free_energy": -4.916894912719727,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(=O)CC(=S)[N-]c1cccc(C)c1",
        "std_free_energy": -2.5040366649627686,
        "relative_population": 0.8654252903838082
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC(=O)[CH-]C(=S)Nc1cccc(C)c1",
        "std_free_energy": -0.6355578899383545,
        "relative_population": 0.13358557400438995
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.56,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.5599999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]