[
  {
    "molid": "mol36130",
    "smiles": "O=C(O)CN(CC(=O)O)Cc1ccc(-c2cccc3cccc(-c4ccc(CN(CC(=O)O)CC(=O)O)cc4)c23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+](CC(=O)O)Cc1ccc(-c2cccc3cccc(-c4ccc(C[NH+](CC(=O)[O-])CC(=O)O)cc4)c23)cc1",
        "std_free_energy": -2.2624740600585938,
        "relative_population": 0.19178784320496467
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+](CC(=O)O)Cc1ccc(-c2cccc3cccc(-c4ccc(CN(CC(=O)O)CC(=O)O)cc4)c23)cc1",
        "std_free_energy": -3.0440104007720947,
        "relative_population": 0.41902312883812326
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C([O-])CN(CC(=O)O)Cc1ccc(-c2cccc3cccc(-c4ccc(C[NH+](CC(=O)O)CC(=O)O)cc4)c23)cc1",
        "std_free_energy": -2.2459757328033447,
        "relative_population": 0.18864962347583772
      },
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])Cc1ccc(-c2cccc3cccc(-c4ccc(C[NH+](CC(=O)O)CC(=O)O)cc4)c23)cc1",
        "std_free_energy": -2.1797142028808594,
        "relative_population": 0.17655455473520326
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])CN(CC(=O)[O-])Cc1ccc(-c2cccc3cccc(-c4ccc(C[NH+](CC(=O)O)CC(=O)O)cc4)c23)cc1",
        "std_free_energy": -4.477082252502441,
        "relative_population": 0.06986045614503684
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])Cc1ccc(-c2cccc3cccc(-c4ccc(CN(CC(=O)O)CC(=O)O)cc4)c23)cc1",
        "std_free_energy": -6.060822010040283,
        "relative_population": 0.34044021369526045
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])Cc1ccc(-c2cccc3cccc(-c4ccc(C[NH+](CC(=O)[O-])CC(=O)O)cc4)c23)cc1",
        "std_free_energy": -6.190420150756836,
        "relative_population": 0.3875472074413152
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=C([O-])CN(CC(=O)O)Cc1ccc(-c2cccc3cccc(-c4ccc(C[NH+](CC(=O)[O-])CC(=O)O)cc4)c23)cc1",
        "std_free_energy": -5.175214767456055,
        "relative_population": 0.1404192069295112
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "O=C([O-])CN(CC(=O)O)Cc1ccc(-c2cccc3cccc(-c4ccc(CN(CC(=O)O)CC(=O)O)cc4)c23)cc1",
        "std_free_energy": -4.353399753570557,
        "relative_population": 0.06173291578887636
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.09999990463257,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]