[
  {
    "molid": "mol32408",
    "smiles": "NCC(O)C1NC(N)=NC1C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "NC1=N[C@@H](C(=O)[O-])[C@H]([C@H](O)C[NH3+])N1",
        "std_free_energy": -7.844150066375732,
        "relative_population": 0.3279199826818753
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "NC[C@@H](O)[C@@H]1NC(N)=[NH+][C@H]1C(=O)[O-]",
        "std_free_energy": -8.561666488647461,
        "relative_population": 0.6720186181070266
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "NC1=[NH+][C@@H](C(=O)[O-])[C@H]([C@H](O)C[NH3+])N1",
        "std_free_energy": -15.67265510559082,
        "relative_population": 0.9999543643609922
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "NC1=[NH+][C@@H](C(=O)O)[C@H]([C@H](O)C[NH3+])N1",
        "std_free_energy": -5.880188941955566,
        "relative_population": 0.9678384911771986
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "NC[C@@H](O)[C@@H]1[N-]C(N)=N[C@H]1C(=O)[O-]",
        "std_free_energy": 14.149974822998047,
        "relative_population": 0.09071810986054259
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "[NH-]C1=N[C@@H](C(=O)[O-])[C@H]([C@H](O)CN)N1",
        "std_free_energy": 14.223557472229004,
        "relative_population": 0.0842825087769122
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "NC[C@@H]([O-])[C@@H]1[N-]C(N)=N[C@H]1C(=O)O",
        "std_free_energy": 14.708462715148926,
        "relative_population": 0.05189742180537632
      },
      {
        "id": "-2_5",
        "charge": -2,
        "smiles": "NC[C@@H]([O-])[C@@H]1NC(N)=N[C@H]1C(=O)[O-]",
        "std_free_energy": 12.08249282836914,
        "relative_population": 0.7171169944905285
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "NC[C@@H](O)[C@@H]1NC(N)=N[C@H]1C(=O)[O-]",
        "std_free_energy": 2.6852996349334717,
        "relative_population": 0.9994447511228315
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.4000001,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 11.9,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      }
    ]
  }
]