[
  {
    "molid": "mol17900",
    "smiles": "CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1",
        "std_free_energy": -5.684578895568848,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4cc[nH+]c4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1",
        "std_free_energy": -4.326709747314453,
        "relative_population": 0.8217947479251553
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)N1CC[NH+](c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1",
        "std_free_energy": -2.7981550693511963,
        "relative_population": 0.17820525207484478
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.41,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.40000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]