[
  {
    "molid": "mol11057",
    "smiles": "CN1C(=O)NC(=O)C(N(CC(=O)O)CC(=O)O)C1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1C(=O)NC(=O)[C@@H]([NH+](CC(=O)[O-])CC(=O)O)C1=O",
        "std_free_energy": -3.060579299926758,
        "relative_population": 0.7474621154221498
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN1C(=O)NC(=O)[C@@H](N(CC(=O)O)CC(=O)O)C1=O",
        "std_free_energy": -1.975456953048706,
        "relative_population": 0.25253788457785026
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "Cn1c(=O)[nH]c(=O)[c-](N(CC(=O)[O-])CC(=O)[O-])c1=O",
        "std_free_energy": -2.251356363296509,
        "relative_population": 0.15422968042847054
      },
      {
        "id": "-3_3",
        "charge": -3,
        "smiles": "CN1C(=O)[N-]C(=O)[C@@H](N(CC(=O)[O-])CC(=O)[O-])C1=O",
        "std_free_energy": -3.9528393745422363,
        "relative_population": 0.84549811081292
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN1C(=O)NC(=O)[C@@H]([NH+](CC(=O)[O-])CC(=O)[O-])C1=O",
        "std_free_energy": -11.819965362548828,
        "relative_population": 0.91182414133638
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CN1C(=O)NC(=O)[C@@H](N(CC(=O)[O-])CC(=O)O)C1=O",
        "std_free_energy": -9.483851432800293,
        "relative_population": 0.0881758586636201
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CN1C(=O)NC(=O)[C@@H](N(CC(=O)[O-])CC(=O)[O-])C1=O",
        "std_free_energy": -12.237524032592773,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.67,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.81,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]