[
  {
    "molid": "mol32926",
    "smiles": "NS(=O)(=O)c1cc2c(cc1C(F)(F)F)N[C@H](Cc1ccccc1)NS2(=O)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1cc2c(cc1C(F)(F)F)N[C@H](Cc1ccccc1)NS2(=O)=O",
        "std_free_energy": -7.068386077880859,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NS(=O)(=O)c1cc2c(cc1C(F)(F)F)N[C@H](Cc1ccccc1)[N-]S2(=O)=O",
        "std_free_energy": -0.12752318382263184,
        "relative_population": 0.30905285731376436
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[NH-]S(=O)(=O)c1cc2c(cc1C(F)(F)F)N[C@H](Cc1ccccc1)NS2(=O)=O",
        "std_free_energy": -0.9320741891860962,
        "relative_population": 0.6909471426862357
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[NH-]S(=O)(=O)c1cc2c(cc1C(F)(F)F)N[C@H](Cc1ccccc1)[N-]S2(=O)=O",
        "std_free_energy": 4.95150899887085,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.46,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.73,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      }
    ]
  }
]