[
  {
    "molid": "mol32147",
    "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc(O)c(O)c3)CSC12)c1csc(N)n1)C(=O)O",
    "microspecies": [
      {
        "id": "-3_15",
        "charge": -3,
        "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]",
        "std_free_energy": -3.9465384483337402,
        "relative_population": 0.5395949377236812
      },
      {
        "id": "-3_24",
        "charge": -3,
        "smiles": "CC(C)(O/N=C(\\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]",
        "std_free_energy": -2.490597724914551,
        "relative_population": 0.1258232342690097
      },
      {
        "id": "-3_26",
        "charge": -3,
        "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]",
        "std_free_energy": -3.4648399353027344,
        "relative_population": 0.33332574655617336
      },
      {
        "id": "-2_6",
        "charge": -2,
        "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]",
        "std_free_energy": -11.183197021484375,
        "relative_population": 0.9935457810814801
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "OCHEM"
      }
    ]
  }
]