[
  {
    "molid": "mol36136",
    "smiles": "O=C(O)CN(CC(=O)O)Cc1ccccc1C#Cc1ccccc1CN(CC(=O)O)CC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+](CC(=O)O)Cc1ccccc1C#Cc1ccccc1C[NH+](CC(=O)[O-])CC(=O)O",
        "std_free_energy": -1.8496167659759521,
        "relative_population": 0.1405123380642298
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])Cc1ccccc1C#Cc1ccccc1C[NH+](CC(=O)O)CC(=O)O",
        "std_free_energy": -1.981313943862915,
        "relative_population": 0.16029125083930776
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "O=C([O-])CN(CC(=O)O)Cc1ccccc1C#Cc1ccccc1C[NH+](CC(=O)O)CC(=O)O",
        "std_free_energy": -1.9665597677230835,
        "relative_population": 0.15794364656077164
      },
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+](CC(=O)O)Cc1ccccc1C#Cc1ccccc1CN(CC(=O)O)CC(=O)O",
        "std_free_energy": -3.1878738403320312,
        "relative_population": 0.5356882531873336
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])Cc1ccccc1C#Cc1ccccc1C[NH+](CC(=O)[O-])CC(=O)O",
        "std_free_energy": -5.888469696044922,
        "relative_population": 0.3261727097332694
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])CN(CC(=O)O)Cc1ccccc1C#Cc1ccccc1CN(CC(=O)O)CC(=O)O",
        "std_free_energy": -4.3635334968566895,
        "relative_population": 0.07098657866962073
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C([O-])CN(CC(=O)O)Cc1ccccc1C#Cc1ccccc1C[NH+](CC(=O)[O-])CC(=O)O",
        "std_free_energy": -5.696807384490967,
        "relative_population": 0.2692834962308589
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=C([O-])CN(CC(=O)[O-])Cc1ccccc1C#Cc1ccccc1C[NH+](CC(=O)O)CC(=O)O",
        "std_free_energy": -4.8598175048828125,
        "relative_population": 0.11660298038770808
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])Cc1ccccc1C#Cc1ccccc1CN(CC(=O)O)CC(=O)O",
        "std_free_energy": -5.480729103088379,
        "relative_population": 0.21695423497854288
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.90000009536743,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]