[
  {
    "molid": "mol29397",
    "smiles": "CNC(CC(=O)O)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH2+][C@H](CC(=O)O)C(=O)[O-]",
        "std_free_energy": -8.210149765014648,
        "relative_population": 0.8175655971140462
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C[NH2+][C@H](CC(=O)[O-])C(=O)O",
        "std_free_energy": -6.709640979766846,
        "relative_population": 0.18233075181586567
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN[C@H](CC(O)=[OH+])C(=O)O",
        "std_free_energy": 5.422380447387695,
        "relative_population": 0.05192016301524279
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+][C@H](CC(=O)O)C(=O)O",
        "std_free_energy": 2.530991554260254,
        "relative_population": 0.9355139947572338
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[NH2+][C@H](CC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -14.553590774536133,
        "relative_population": 0.9996079010503509
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CN[C@H](CC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -6.750185966491699,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.54,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.06,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]