[
  {
    "molid": "mol19069",
    "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNS(=O)(=O)c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O",
    "microspecies": [
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]",
        "std_free_energy": -4.647601127624512,
        "relative_population": 0.2478504555916962
      },
      {
        "id": "-3_7",
        "charge": -3,
        "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]",
        "std_free_energy": -5.720536708831787,
        "relative_population": 0.7247024405995073
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]",
        "std_free_energy": -11.117715835571289,
        "relative_population": 0.9749684813991534
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.4,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.44999980926514,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.40000009536743,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]