[
  {
    "molid": "mol18278",
    "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)N3CCOCC3)cccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)N3CCOCC3)cccc12",
        "std_free_energy": -5.364668846130371,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(C(=O)N3CCOCC3)cccc12",
        "std_free_energy": -8.207810401916504,
        "relative_population": 0.5412984689869811
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2c(C(=O)N3CCOCC3)cccc12",
        "std_free_energy": -8.003152847290039,
        "relative_population": 0.4411183782238888
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]