[
  {
    "molid": "mol32257",
    "smiles": "COC(=O)CC[C@H](NC(=O)c1c(C)[nH]c(/C=C2\\C(=O)Nc3ccc(C(=O)N[C@H](Cc4ccccc4)C(=O)O)cc32)c1C)C(=O)OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)CC[C@H](NC(=O)c1c(C)[nH]c(/C=C2\\C(=O)Nc3ccc(C(=O)N[C@H](Cc4ccccc4)C(=O)O)cc32)c1C)C(=O)OC",
        "std_free_energy": -3.857775926589966,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC(=O)CC[C@H](NC(=O)c1c(C)[nH]c(/C=C2\\C(=O)Nc3ccc(C(=O)N[C@H](Cc4ccccc4)C(=O)[O-])cc32)c1C)C(=O)OC",
        "std_free_energy": -9.830095291137695,
        "relative_population": 0.9998865778140371
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.01,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]