[
  {
    "molid": "mol21517",
    "smiles": "CCOP(=O)(O)CC(=O)N[C@H](CNC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCO[P@](=O)(O)CC(=O)N[C@H](CNC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)c1ccccc1",
        "std_free_energy": -4.160950660705566,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCO[P@](=O)(O)CC(=O)N[C@H](CNC(=[OH+])[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)c1ccccc1",
        "std_free_energy": 5.370284080505371,
        "relative_population": 0.3628517956311821
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCO[P@@](O)(=[OH+])CC(=O)N[C@H](CNC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)c1ccccc1",
        "std_free_energy": 5.54644250869751,
        "relative_population": 0.3042458361662589
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCO[P@](=O)(O)CC(=O)N[C@H](CNC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=[OH+])O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)c1ccccc1",
        "std_free_energy": 7.0721893310546875,
        "relative_population": 0.06616087154031473
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCO[P@](=O)(O)CC(=[OH+])N[C@H](CNC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)c1ccccc1",
        "std_free_energy": 5.6779985427856445,
        "relative_population": 0.26674149666224434
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]