[
  {
    "molid": "mol37799",
    "smiles": "CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc([O-])cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O",
        "std_free_energy": 4.238734245300293,
        "relative_population": 0.9651847717316688
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc([O-])cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=[N-])N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O",
        "std_free_energy": 11.802603721618652,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 15.6999998092651,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]