[
  {
    "molid": "mol29078",
    "smiles": "CC(=O)N[C@H](C(=O)NC(Cc1ccccc1)P(=O)(O)CC(CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C",
    "microspecies": [
      {
        "id": "2_7",
        "charge": 2,
        "smiles": "CC(=[OH+])N[C@H](C(=O)N[C@H](Cc1ccccc1)[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": 11.26587963104248,
        "relative_population": 0.34724966098382226
      },
      {
        "id": "2_14",
        "charge": 2,
        "smiles": "CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[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": 10.830179214477539,
        "relative_population": 0.536863795091097
      },
      {
        "id": "3_9",
        "charge": 3,
        "smiles": "CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C",
        "std_free_energy": 16.1109561920166,
        "relative_population": 0.11008672202681724
      },
      {
        "id": "3_10",
        "charge": 3,
        "smiles": "CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C",
        "std_free_energy": 16.105295181274414,
        "relative_population": 0.11071169145306678
      },
      {
        "id": "3_11",
        "charge": 3,
        "smiles": "CC(=[OH+])N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[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": 15.259861946105957,
        "relative_population": 0.25784604529673705
      },
      {
        "id": "3_17",
        "charge": 3,
        "smiles": "CC(=[OH+])N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[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": 14.64323616027832,
        "relative_population": 0.47770265056729677
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.76,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]