[
  {
    "molid": "mol2965",
    "smiles": "NS(=O)(=O)Oc1ccc2nc(C=C3C4CC5CC(C4)CC3C5)oc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NS(=O)(=O)Oc1ccc2nc(C=C3[C@H]4C[C@@H]5C[C@@H](C[C@H]3C5)C4)oc2c1",
        "std_free_energy": -6.047518730163574,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH-]S(=O)(=O)Oc1ccc2nc(C=C3[C@H]4C[C@@H]5C[C@@H](C[C@H]3C5)C4)oc2c1",
        "std_free_energy": -1.765236496925354,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.26,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Novartis"
      }
    ]
  }
]