[
  {
    "molid": "mol29993",
    "smiles": "NS(=O)(=O)c1cc2c(cc1Cl)NC(C1C[C@H]3C=C[C@@H]1C3)NS2(=O)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1cc2c(cc1Cl)N[C@H]([C@@H]1C[C@H]3C=C[C@@H]1C3)NS2(=O)=O",
        "std_free_energy": -7.13585090637207,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH-]S(=O)(=O)c1cc2c(cc1Cl)N[C@H]([C@@H]1C[C@H]3C=C[C@@H]1C3)NS2(=O)=O",
        "std_free_energy": 1.131394386291504,
        "relative_population": 0.38213325227787254
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "NS(=O)(=O)c1cc2c(cc1Cl)N[C@H]([C@@H]1C[C@H]3C=C[C@@H]1C3)[N-]S2(=O)=O",
        "std_free_energy": 0.6508909463882446,
        "relative_population": 0.6178667477221275
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]