[
  {
    "molid": "mol32255",
    "smiles": "Cc1[nH]c(/C=C2\\C(=O)Nc3ccc(C(=O)N[C@H](Cc4ccccc4)C(=O)O)cc32)c(C)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1[nH]c(/C=C2\\C(=O)Nc3ccc(C(=O)N[C@H](Cc4ccccc4)C(=O)O)cc32)c(C)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)O",
        "std_free_energy": -2.4314215183258057,
        "relative_population": 1.0
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "Cc1[nH]c(/C=C2\\C(=O)Nc3ccc(C(=O)N[C@H](Cc4ccccc4)C(=O)[O-])cc32)c(C)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)O",
        "std_free_energy": -9.29738998413086,
        "relative_population": 0.5165469619685324
      },
      {
        "id": "-1_6",
        "charge": -1,
        "smiles": "Cc1[nH]c(/C=C2\\C(=O)Nc3ccc(C(=O)N[C@H](Cc4ccccc4)C(=O)O)cc32)c(C)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]",
        "std_free_energy": -9.228806495666504,
        "relative_population": 0.48230790609516444
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]