[
  {
    "molid": "mol21375",
    "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3nc(N)nc(N)c3c2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3nc(N)nc(N)c3c2)n1",
        "std_free_energy": -6.567705154418945,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3nc([NH3+])nc(N)c3c2)n1",
        "std_free_energy": -4.408071041107178,
        "relative_population": 0.29252384195531284
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3[nH+]c(N)nc(N)c3c2)n1",
        "std_free_energy": -4.553219318389893,
        "relative_population": 0.3382192830655386
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3nc(N)nc([NH3+])c3c2)n1",
        "std_free_energy": -3.56740665435791,
        "relative_population": 0.126201746298528
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3nc(N)[nH+]c(N)c3c2)n1",
        "std_free_energy": -3.8043131828308105,
        "relative_population": 0.1599383320149574
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]