[
  {
    "molid": "mol24479",
    "smiles": "CCN(CC)CC(C)SC(C)CN(CC)CC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)C[C@@H](C)S[C@H](C)CN(CC)CC",
        "std_free_energy": -1.3690485954284668,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)C[C@@H](C)S[C@H](C)C[NH+](CC)CC",
        "std_free_energy": -7.877911567687988,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]