[
  {
    "molid": "mol19050",
    "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]",
        "std_free_energy": -5.525115966796875,
        "relative_population": 0.7216899165841192
      },
      {
        "id": "-3_4",
        "charge": -3,
        "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]",
        "std_free_energy": -4.566522598266602,
        "relative_population": 0.27671890282564493
      },
      {
        "id": "-2_13",
        "charge": -2,
        "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]",
        "std_free_energy": -10.9022216796875,
        "relative_population": 0.9789650848440461
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.9,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.90000009536743,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]