[
  {
    "molid": "mol32643",
    "smiles": "CC1(C)SC2C(NC(=O)Cc3ccc(N)cc3)C(=O)N2C1C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC1(C)S[C@H]2[C@H](NC(=O)Cc3ccc([NH3+])cc3)C(=O)N2[C@H]1C(=O)[O-]",
        "std_free_energy": -6.462274074554443,
        "relative_population": 0.9840715965784849
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC1(C)S[C@H]2[C@H](NC(=O)Cc3ccc(N)cc3)C(=O)N2[C@H]1C(=O)[O-]",
        "std_free_energy": -10.544044494628906,
        "relative_population": 0.9999811117105178
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.5999999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]