[
  {
    "molid": "mol29067",
    "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(N)=O",
    "microspecies": [
      {
        "id": "2_10",
        "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(N)=O",
        "std_free_energy": -3.084317684173584,
        "relative_population": 0.9966094685429773
      },
      {
        "id": "3_3",
        "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(N)=O",
        "std_free_energy": 8.79655933380127,
        "relative_population": 0.4747464791576353
      },
      {
        "id": "3_4",
        "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(N)=O",
        "std_free_energy": 8.95456314086914,
        "relative_population": 0.4053606344806659
      },
      {
        "id": "3_7",
        "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]cn1)C(N)=[OH+]",
        "std_free_energy": 10.420153617858887,
        "relative_population": 0.09361462763305285
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.75,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]