[
  {
    "molid": "mol36436",
    "smiles": "CN(CCN(C)Cc1ccc(C(=O)O)cc1)CCN(C)Cc1ccc(C(=O)O)cc1",
    "microspecies": [
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](CC[NH+](C)Cc1ccc(C(=O)[O-])cc1)CC[NH+](C)Cc1ccc(C(=O)O)cc1",
        "std_free_energy": -3.9563510417938232,
        "relative_population": 0.8748566306052591
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "CN(CC[NH+](C)Cc1ccc(C(=O)O)cc1)CC[NH+](C)Cc1ccc(C(=O)O)cc1",
        "std_free_energy": -1.9898052215576172,
        "relative_population": 0.12242691038004706
      },
      {
        "id": "3_4",
        "charge": 3,
        "smiles": "C[NH+](CC[NH+](C)Cc1ccc(C(=O)O)cc1)CC[NH+](C)Cc1ccc(C(=O)O)cc1",
        "std_free_energy": 3.887892246246338,
        "relative_population": 0.9974508604003083
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.63999998569489,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]