[
  {
    "molid": "mol17757",
    "smiles": "CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(N)(=O)=O)cc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(N)(=O)=O)cc21",
        "std_free_energy": -4.331000328063965,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+][C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(N)(=O)=O)cc21",
        "std_free_energy": -8.601655006408691,
        "relative_population": 0.9826431971895456
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]