[
  {
    "molid": "mol31537",
    "smiles": "C[S+](C)CC(=O)/C=N/[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[S+](C)CC(=O)/C=N/[O-]",
        "std_free_energy": -2.7803144454956055,
        "relative_population": 0.6426159290292874
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[S+](C)[CH-]C(=O)/C=N/O",
        "std_free_energy": -2.1935782432556152,
        "relative_population": 0.35738407097071256
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[S+](C)CC(=O)/C=N/O",
        "std_free_energy": -4.348598003387451,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]