[
  {
    "molid": "mol34787",
    "smiles": "CC(C(=O)O)N(CC(=O)O)c1cc(F)ccc1OCCOc1ccc(F)cc1N(CC(=O)O)C(C)C(=O)O",
    "microspecies": [
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "C[C@H](C(=O)[O-])N(CC(=O)[O-])c1cc(F)ccc1OCCOc1ccc(F)cc1[NH+](CC(=O)[O-])[C@H](C)C(=O)[O-]",
        "std_free_energy": -12.750391960144043,
        "relative_population": 0.9979876071145678
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "C[C@H](C(=O)[O-])N(CC(=O)[O-])c1cc(F)ccc1OCCOc1ccc(F)cc1[NH+](CC(=O)O)[C@H](C)C(=O)[O-]",
        "std_free_energy": -6.715685844421387,
        "relative_population": 0.27164564273298775
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "C[C@H](C(=O)[O-])N(CC(=O)O)c1cc(F)ccc1OCCOc1ccc(F)cc1N(CC(=O)[O-])[C@H](C)C(=O)O",
        "std_free_energy": -5.098269462585449,
        "relative_population": 0.05389738985406053
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "C[C@H](C(=O)O)N(CC(=O)[O-])c1cc(F)ccc1OCCOc1ccc(F)cc1[NH+](CC(=O)[O-])[C@H](C)C(=O)[O-]",
        "std_free_energy": -6.856332778930664,
        "relative_population": 0.3126690764093105
      },
      {
        "id": "-2_6",
        "charge": -2,
        "smiles": "C[C@H](C(=O)[O-])N(CC(=O)O)c1cc(F)ccc1OCCOc1ccc(F)cc1[NH+](CC(=O)[O-])[C@H](C)C(=O)[O-]",
        "std_free_energy": -5.732129096984863,
        "relative_population": 0.1015896525958297
      },
      {
        "id": "-2_7",
        "charge": -2,
        "smiles": "C[C@H](C(=O)[O-])N(CC(=O)[O-])c1cc(F)ccc1OCCOc1ccc(F)cc1[NH+](CC(=O)[O-])[C@H](C)C(=O)O",
        "std_free_energy": -5.978979587554932,
        "relative_population": 0.1300335086384369
      },
      {
        "id": "-2_8",
        "charge": -2,
        "smiles": "C[C@H](C(=O)O)N(CC(=O)[O-])c1cc(F)ccc1OCCOc1ccc(F)cc1N(CC(=O)[O-])[C@H](C)C(=O)O",
        "std_free_energy": -5.133961200714111,
        "relative_population": 0.05585582342802422
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.01999998092651,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]