[
  {
    "molid": "mol37636",
    "smiles": "CC[C@H](C)[C@H](NC(=O)[C@@H](N)CNC(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CNC(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)[O-]",
        "std_free_energy": -10.613495826721191,
        "relative_population": 0.999516649358674
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "CC[C@H](C)[C@H](NC(=O)[C@@H](N)CNC(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)[O-]",
        "std_free_energy": -9.048582077026367,
        "relative_population": 0.9998348711118488
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.69999980926514,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]