[
  {
    "molid": "mol21610",
    "smiles": "COc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4ccc5ncnc(N)c5c4)C3=O)cc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4ccc5ncnc(N)c5c4)C3=O)cc2c1",
        "std_free_energy": -6.250906467437744,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2ccc(S(=O)(=O)[NH+](C)[C@H]3CCN(Cc4ccc5ncnc(N)c5c4)C3=O)cc2c1",
        "std_free_energy": -0.3287915587425232,
        "relative_population": 0.11571628489983798
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4ccc5[nH+]cnc(N)c5c4)C3=O)cc2c1",
        "std_free_energy": -1.4935925006866455,
        "relative_population": 0.3709036470118638
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4ccc5ncnc([NH3+])c5c4)C3=O)cc2c1",
        "std_free_energy": -0.895700216293335,
        "relative_population": 0.20398572847169374
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4ccc5nc[nH+]c(N)c5c4)C3=O)cc2c1",
        "std_free_energy": -1.3122668266296387,
        "relative_population": 0.30939433961660445
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]