[
  {
    "molid": "mol29072",
    "smiles": "CC(=O)N[C@H](C(=O)NC(C)P(=O)(O)CC(CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=O)C(C)C",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(=O)N[C@H](C(=O)N[C@@H](C)[P@@](=O)([O-])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(N)=O)C(C)C",
        "std_free_energy": -10.234579086303711,
        "relative_population": 0.9983795058056744
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(=O)N[C@H](C(=O)N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(N)=O)C(C)C",
        "std_free_energy": -2.6117491722106934,
        "relative_population": 0.8177134000523103
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CC(=O)N[C@H](C(=O)N[C@@H](C)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=O)C(C)C",
        "std_free_energy": -0.5649881362915039,
        "relative_population": 0.105609768592713
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]