[
  {
    "molid": "mol19193",
    "smiles": "O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(C2CCC2)CC1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(c1ccc(CN2CCOCC2)cc1)N1CC[NH+](C2CCC2)CC1",
        "std_free_energy": -8.09968376159668,
        "relative_population": 0.8697848574049304
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(c1ccc(C[NH+]2CCOCC2)cc1)N1CCN(C2CCC2)CC1",
        "std_free_energy": -6.200625896453857,
        "relative_population": 0.1302151425950697
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=C(c1ccc(C[NH+]2CCOCC2)cc1)N1CC[NH+](C2CCC2)CC1",
        "std_free_energy": -6.689913272857666,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]