[
  {
    "molid": "mol29446",
    "smiles": "CSCCC(NC(=O)C(C)N)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CSCC[C@H](NC(=O)[C@H](C)[NH3+])C(=O)[O-]",
        "std_free_energy": -10.995733261108398,
        "relative_population": 0.9999152377726579
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CSCC[C@H](NC(=O)[C@H](C)N)C(=O)[O-]",
        "std_free_energy": -7.682832717895508,
        "relative_population": 0.9999912051965453
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.46,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]