[
  {
    "molid": "mol37832",
    "smiles": "CC1CCC(N)(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H]1CC[C@]([NH3+])(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])C1",
        "std_free_energy": -10.975212097167969,
        "relative_population": 0.9999591386541026
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C@@H]1CC[C@](N)(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])C1",
        "std_free_energy": -8.37752628326416,
        "relative_population": 0.9999785033504366
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.65000009536743,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]