[
  {
    "molid": "mol37635",
    "smiles": "CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCNC(=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+])CCNC(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)[O-]",
        "std_free_energy": -10.531377792358398,
        "relative_population": 0.9994676068212826
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCNC(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)[O-]",
        "std_free_energy": -8.726466178894043,
        "relative_population": 0.9998827202777909
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.40000009536743,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]