[
  {
    "molid": "mol29332",
    "smiles": "NC[C@H](O)CC[C@H](N)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N[C@@H](CC[C@@H](O)C[NH3+])C(=O)[O-]",
        "std_free_energy": -10.368921279907227,
        "relative_population": 0.7080256572977593
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "NC[C@H](O)CC[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -9.483023643493652,
        "relative_population": 0.29195004116936335
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]C[C@H](O)CC[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -13.176541328430176,
        "relative_population": 0.9998421985054938
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "[NH3+]C[C@H](O)CC[C@H]([NH3+])C(=O)O",
        "std_free_energy": -3.9688191413879395,
        "relative_population": 0.9938948077058738
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NC[C@H](O)CC[C@H](N)C(=O)[O-]",
        "std_free_energy": -3.551089286804199,
        "relative_population": 0.9999971158957196
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.67,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.13,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]