[
  {
    "molid": "mol18272",
    "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NCC(C)O)cccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NC[C@@H](C)O)cccc12",
        "std_free_energy": -5.383085250854492,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2c(C(=O)NC[C@@H](C)O)cccc12",
        "std_free_energy": -7.86181640625,
        "relative_population": 0.36999762925120283
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(C(=O)NC[C@@H](C)O)cccc12",
        "std_free_energy": -8.360041618347168,
        "relative_population": 0.6089412602616692
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]