[
  {
    "molid": "mol16608",
    "smiles": "COC(=O)C(Cc1ccc(O)cc1)NC(=O)CN(CCN(CC(=O)O)CC(=O)NC(Cc1ccc(O)cc1)C(=O)OC)CC(=O)O",
    "microspecies": [
      {
        "id": "0_8",
        "charge": 0,
        "smiles": "COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CN(CC[NH+](CC(=O)[O-])CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)OC)CC(=O)O",
        "std_free_energy": -6.9864397048950195,
        "relative_population": 0.19680392127622118
      },
      {
        "id": "0_9",
        "charge": 0,
        "smiles": "COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)C[NH+](CC[NH+](CC(=O)[O-])CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)OC)CC(=O)[O-]",
        "std_free_energy": -8.362516403198242,
        "relative_population": 0.779213133977533
      },
      {
        "id": "-1_9",
        "charge": -1,
        "smiles": "COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CN(CC[NH+](CC(=O)[O-])CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)OC)CC(=O)[O-]",
        "std_free_energy": -12.762791633605957,
        "relative_population": 0.9815346504595777
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]