[
  {
    "molid": "mol29429",
    "smiles": "C[C@H](N)C(=O)N[C@H](C)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@H]([NH3+])C(=O)N[C@H](C)C(=O)[O-]",
        "std_free_energy": -11.44859504699707,
        "relative_population": 0.9999539990642083
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@H]([NH3+])C(=O)N[C@H](C)C(=O)O",
        "std_free_energy": -3.128563404083252,
        "relative_population": 0.9805013255403825
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@H](N)C(=O)N[C@H](C)C(=O)[O-]",
        "std_free_energy": -7.626555442810059,
        "relative_population": 0.9999862996344263
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]