[
  {
    "molid": "mol21374",
    "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3ncnc(N)c3c2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3ncnc(N)c3c2)n1",
        "std_free_energy": -7.065943241119385,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3ncnc(N)c3c2)[nH+]1",
        "std_free_energy": 0.07506128400564194,
        "relative_population": 0.09476994502292121
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3ncnc([NH3+])c3c2)n1",
        "std_free_energy": -0.4711092412471771,
        "relative_population": 0.1636324654617901
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3[nH+]cnc(N)c3c2)n1",
        "std_free_energy": -1.3094204664230347,
        "relative_population": 0.37839327839758446
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3S([NH3+])(=O)=O)cc2)n(-c2ccc3ncnc(N)c3c2)n1",
        "std_free_energy": -0.256374716758728,
        "relative_population": 0.13201140549723522
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3nc[nH+]c(N)c3c2)n1",
        "std_free_energy": -0.8167388439178467,
        "relative_population": 0.2311929056204689
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]