[
  {
    "molid": "mol33771",
    "smiles": "CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N",
        "std_free_energy": -4.23093318939209,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCCOc1cc(C(=O)OCC[NH+](CC)CC)ccc1N",
        "std_free_energy": -7.624358654022217,
        "relative_population": 0.9914801488524083
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CCCCOc1cc(C(=O)OCC[NH+](CC)CC)ccc1[NH3+]",
        "std_free_energy": 1.912651777267456,
        "relative_population": 0.9111357216183205
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CCCCOc1cc(C(=[OH+])OCC[NH+](CC)CC)ccc1N",
        "std_free_energy": 4.240233898162842,
        "relative_population": 0.08886423416262233
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.89999997615814,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]