[
  {
    "molid": "mol29440",
    "smiles": "NCC(=O)N[C@H](CC(N)=O)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "NC(=O)C[C@@H](NC(=O)C[NH3+])C(=O)[O-]",
        "std_free_energy": -11.908072471618652,
        "relative_population": 0.9999751597034576
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NCC(=O)N[C@H](CC(N)=O)C(=O)[O-]",
        "std_free_energy": -8.085466384887695,
        "relative_population": 0.9999784094291357
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.67000007629395,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.39,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]