[
  {
    "molid": "mol19051",
    "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(F)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(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]",
        "std_free_energy": -4.467935085296631,
        "relative_population": 0.5682140169917482
      },
      {
        "id": "-3_5",
        "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(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]",
        "std_free_energy": -4.190979480743408,
        "relative_population": 0.4307563140963435
      },
      {
        "id": "-2_4",
        "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(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]",
        "std_free_energy": -11.02609634399414,
        "relative_population": 0.9897441223344987
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.45,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.44999980926514,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]