[
  {
    "molid": "mol21607",
    "smiles": "COc1ccc2ccc(S(=O)(=O)NC3CCN(Cc4ccc5nc(N)ccc5c4)C3=O)cc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2ccc(S(=O)(=O)N[C@@H]3CCN(Cc4ccc5nc(N)ccc5c4)C3=O)cc2c1",
        "std_free_energy": -6.22426700592041,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2ccc(S(=O)(=O)N[C@@H]3CCN(Cc4ccc5nc([NH3+])ccc5c4)C3=O)cc2c1",
        "std_free_energy": -2.3159141540527344,
        "relative_population": 0.1974612438872131
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2ccc(S(=O)(=O)[NH2+][C@@H]3CCN(Cc4ccc5nc(N)ccc5c4)C3=O)cc2c1",
        "std_free_energy": -1.4541747570037842,
        "relative_population": 0.0834128967377964
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc2ccc(S(=O)(=O)N[C@@H]3CCN(Cc4ccc5[nH+]c(N)ccc5c4)C3=O)cc2c1",
        "std_free_energy": -3.608408212661743,
        "relative_population": 0.7191258593749905
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]