[
  {
    "molid": "mol2843",
    "smiles": "COc1cc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN3CCN(C)CC3)cc2)ccc1OCC(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN3CCN(C)CC3)cc2)ccc1OCC(C)C",
        "std_free_energy": -5.42462682723999,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(C[NH+]3CCN(C)CC3)cc2)ccc1OCC(C)C",
        "std_free_energy": -7.629319190979004,
        "relative_population": 0.33323053508343153
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN3CC[NH+](C)CC3)cc2)ccc1OCC(C)C",
        "std_free_energy": -8.320931434631348,
        "relative_population": 0.6654388791728187
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]