[
  {
    "molid": "mol37283",
    "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CCN)NC(=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](CC[NH3+])NC(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)[O-]",
        "std_free_energy": -11.555167198181152,
        "relative_population": 0.9999837989602163
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)[O-]",
        "std_free_energy": -5.253287315368652,
        "relative_population": 0.9993509769778369
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.60000038146973,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]