[
  {
    "molid": "mol31647",
    "smiles": "COc1ccc(C(=O)/C(=N/O)SCCNC(C)C)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(C(=O)/C(=N/[O-])SCC[NH2+]C(C)C)cc1",
        "std_free_energy": -3.553828001022339,
        "relative_population": 0.5126231901409399
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1ccc(C(=O)/C(=N/O)SCCNC(C)C)cc1",
        "std_free_energy": -3.503324508666992,
        "relative_population": 0.48737680985905996
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(C(=O)/C(=N/O)SCC[NH2+]C(C)C)cc1",
        "std_free_energy": -7.366497039794922,
        "relative_population": 0.9946343202550506
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]