[
  {
    "molid": "mol21313",
    "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(OC3OC(CO)C(O)C(O)C3NC(C)=O)cccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)cccc12",
        "std_free_energy": -5.580838203430176,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)cccc12",
        "std_free_energy": -7.163691520690918,
        "relative_population": 0.53298333960971
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2c(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)cccc12",
        "std_free_energy": -6.988437652587891,
        "relative_population": 0.4473030359998225
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]