[
  {
    "molid": "mol29076",
    "smiles": "CC(=O)N[C@H](C(=O)NC(Cc1ccccc1)P(=O)(O)CC(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(=O)N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C",
        "std_free_energy": 11.935245513916016,
        "relative_population": 0.12374324079449008
      },
      {
        "id": "2_12",
        "charge": 2,
        "smiles": "CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C",
        "std_free_energy": 10.030302047729492,
        "relative_population": 0.8314342705841063
      },
      {
        "id": "3_13",
        "charge": 3,
        "smiles": "CC(=[OH+])N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C",
        "std_free_energy": 14.16654109954834,
        "relative_population": 0.6325627391849581
      },
      {
        "id": "3_19",
        "charge": 3,
        "smiles": "CC(=[OH+])N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C",
        "std_free_energy": 14.976859092712402,
        "relative_population": 0.28131116766566355
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.73,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]