[
  {
    "molid": "mol21247",
    "smiles": "CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)[O-]",
        "std_free_energy": -8.82941722869873,
        "relative_population": 0.9214245137125034
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccc([O-])c([N+](=O)[O-])c2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)[O-]",
        "std_free_energy": -6.303823471069336,
        "relative_population": 0.07372390479901972
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc([O-])c([N+](=O)[O-])c2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)[O-]",
        "std_free_energy": -3.3691930770874023,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.2,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]