[
  {
    "molid": "mol36134",
    "smiles": "O=C(O)CN(CC(=O)O)Cc1cccc(-c2cccc3cccc(-c4cccc(CN(CC(=O)O)CC(=O)O)c4)c23)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+](CC(=O)O)Cc1cccc(-c2cccc3cccc(-c4cccc(C[NH+](CC(=O)[O-])CC(=O)O)c4)c23)c1",
        "std_free_energy": -2.9654970169067383,
        "relative_population": 0.3146725861286383
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])CN(CC(=O)O)Cc1cccc(-c2cccc3cccc(-c4cccc(C[NH+](CC(=O)O)CC(=O)O)c4)c23)c1",
        "std_free_energy": -2.306488037109375,
        "relative_population": 0.16280020444178528
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+](CC(=O)O)Cc1cccc(-c2cccc3cccc(-c4cccc(CN(CC(=O)O)CC(=O)O)c4)c23)c1",
        "std_free_energy": -2.9581499099731445,
        "relative_population": 0.31236912523774385
      },
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])Cc1cccc(-c2cccc3cccc(-c4cccc(C[NH+](CC(=O)O)CC(=O)O)c4)c23)c1",
        "std_free_energy": -2.502376079559326,
        "relative_population": 0.1980286568529576
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])CN(CC(=O)O)Cc1cccc(-c2cccc3cccc(-c4cccc(CN(CC(=O)O)CC(=O)O)c4)c23)c1",
        "std_free_energy": -4.125484943389893,
        "relative_population": 0.05938099290718549
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])CN(CC(=O)[O-])Cc1cccc(-c2cccc3cccc(-c4cccc(C[NH+](CC(=O)O)CC(=O)O)c4)c23)c1",
        "std_free_energy": -4.721859931945801,
        "relative_population": 0.10780771018734595
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C([O-])CN(CC(=O)O)Cc1cccc(-c2cccc3cccc(-c4cccc(C[NH+](CC(=O)[O-])CC(=O)O)c4)c23)c1",
        "std_free_energy": -5.241061210632324,
        "relative_population": 0.1811907706442849
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])Cc1cccc(-c2cccc3cccc(-c4cccc(CN(CC(=O)O)CC(=O)O)c4)c23)c1",
        "std_free_energy": -5.267035484313965,
        "relative_population": 0.18595872330283358
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])Cc1cccc(-c2cccc3cccc(-c4cccc(C[NH+](CC(=O)[O-])CC(=O)O)c4)c23)c1",
        "std_free_energy": -6.184970378875732,
        "relative_population": 0.4656618029583501
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.20000004768372,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]