[
  {
    "molid": "mol29320",
    "smiles": "CNC(CC(N)=O)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH2+][C@@H](CC(N)=O)C(=O)[O-]",
        "std_free_energy": -12.617582321166992,
        "relative_population": 0.9999927875837673
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+][C@@H](CC(N)=O)C(=O)O",
        "std_free_energy": -1.9322917461395264,
        "relative_population": 0.9920466066860596
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CN[C@@H](CC(N)=[OH+])C(O)=[OH+]",
        "std_free_energy": 21.22602081298828,
        "relative_population": 0.09246156463276305
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH2+][C@@H](CC(N)=[OH+])C(=O)O",
        "std_free_energy": 19.163166046142578,
        "relative_population": 0.7275245960875087
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH2+][C@@H](CC(N)=O)C(O)=[OH+]",
        "std_free_energy": 20.55978012084961,
        "relative_population": 0.18001383927972822
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CN[C@@H](CC(N)=O)C(=O)[O-]",
        "std_free_energy": -6.259050369262695,
        "relative_population": 0.9999991525279237
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.01,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]