[
  {
    "molid": "mol29519",
    "smiles": "CC1C(=O)NC(=S)NC1=O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC1C(=O)NC(=S)NC1=O",
        "std_free_energy": -2.9806671142578125,
        "relative_population": 0.9999993247855293
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1C(=O)NC(=[SH+])NC1=O",
        "std_free_energy": 19.38861656188965,
        "relative_population": 0.6779002160701273
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1C(=O)NC(=S)NC1=[OH+]",
        "std_free_energy": 20.132755279541016,
        "relative_population": 0.3220997839298727
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]