[
  {
    "molid": "mol21368",
    "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3ccnc(N)c3c2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3ccnc(N)c3c2)n1",
        "std_free_energy": -6.444646835327148,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3S([NH3+])(=O)=O)cc2)n(-c2ccc3ccnc(N)c3c2)n1",
        "std_free_energy": -1.7139250040054321,
        "relative_population": 0.05361431335120485
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3ccnc(N)c3c2)[nH+]1",
        "std_free_energy": -2.007201910018921,
        "relative_population": 0.07188682293335198
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3ccnc([NH3+])c3c2)n1",
        "std_free_energy": -3.3595635890960693,
        "relative_population": 0.2779537290726652
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3cc[nH+]c(N)c3c2)n1",
        "std_free_energy": -4.123263835906982,
        "relative_population": 0.5965451346427779
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]