[
  {
    "molid": "mol21357",
    "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(S(C)(=O)=O)ccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(S(C)(=O)=O)ccc12",
        "std_free_energy": -5.482826232910156,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2cc(S(C)(=O)=O)ccc12",
        "std_free_energy": -7.204956531524658,
        "relative_population": 0.5226853063025395
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(S(C)(=O)=O)ccc12",
        "std_free_energy": -7.052678108215332,
        "relative_population": 0.4488555633789476
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.87,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]