[
  {
    "molid": "mol29068",
    "smiles": "CC(C)CC(CP(=O)(O)C(C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O",
    "microspecies": [
      {
        "id": "2_13",
        "charge": 2,
        "smiles": "CC(C)C[C@H](C[P@](=O)(O)[C@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O",
        "std_free_energy": 0.38966846466064453,
        "relative_population": 0.9956599104673917
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "CC(C)C[C@H](C[P@](=O)(O)[C@H](C)NC(=[OH+])[C@@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O",
        "std_free_energy": 11.166211128234863,
        "relative_population": 0.8723391226798531
      },
      {
        "id": "3_18",
        "charge": 3,
        "smiles": "CC(C)C[C@H](C[P@](=O)(O)[C@H](C)NC(=[OH+])[C@@H]([NH3+])C(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O",
        "std_free_energy": 13.404828071594238,
        "relative_population": 0.09299644876508922
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.93,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]