[
  {
    "molid": "mol29318",
    "smiles": "CNC(CC(=O)O)C(N)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH2+][C@H](CC(=O)[O-])C(N)=O",
        "std_free_energy": -11.713468551635742,
        "relative_population": 0.9999450952190746
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+][C@H](CC(=O)O)C(N)=O",
        "std_free_energy": -3.623023748397827,
        "relative_population": 0.9994848085867735
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN[C@H](CC(=O)[O-])C(N)=O",
        "std_free_energy": -6.883615493774414,
        "relative_population": 0.9999921132198533
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.07,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]