[
  {
    "molid": "mol29073",
    "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(=O)O)C(C)C",
    "microspecies": [
      {
        "id": "2_9",
        "charge": 2,
        "smiles": "CC(=[OH+])N[C@H](C(=[OH+])N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C",
        "std_free_energy": 13.403691291809082,
        "relative_population": 0.06817953905371837
      },
      {
        "id": "2_11",
        "charge": 2,
        "smiles": "CC(=O)N[C@H](C(=[OH+])N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C",
        "std_free_energy": 11.006549835205078,
        "relative_population": 0.7494097993725235
      },
      {
        "id": "2_12",
        "charge": 2,
        "smiles": "CC(=[OH+])N[C@H](C(=O)N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C",
        "std_free_energy": 12.932236671447754,
        "relative_population": 0.10924566202501192
      },
      {
        "id": "3_19",
        "charge": 3,
        "smiles": "CC(=[OH+])N[C@H](C(=[OH+])N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C",
        "std_free_energy": 12.31100845336914,
        "relative_population": 0.9103690269950887
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.84,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]