[
  {
    "molid": "mol18775",
    "smiles": "Cc1cc2cn[nH]c2cc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc2cn[nH]c2cc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O",
        "std_free_energy": -6.2008514404296875,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc2cn[nH]c2cc1CNC(=O)Cn1c(C)ccc([NH2+]S(=O)(=O)Cc2ccccc2)c1=O",
        "std_free_energy": 3.4644298553466797,
        "relative_population": 0.7957133713886011
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc2c[nH+][nH]c2cc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O",
        "std_free_energy": 4.8241448402404785,
        "relative_population": 0.2042866286113989
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]