[
  {
    "molid": "mol25772",
    "smiles": "CC(=O)OCc1nccnc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)OCc1nccnc1N",
        "std_free_energy": -9.24411678314209,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)OCc1[nH+]ccnc1N",
        "std_free_energy": 0.29683294892311096,
        "relative_population": 0.3325729500898051
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=[OH+])OCc1nccnc1N",
        "std_free_energy": 0.9316903352737427,
        "relative_population": 0.17626734504396138
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(=O)OCc1nccnc1[NH3+]",
        "std_free_energy": 0.33188921213150024,
        "relative_population": 0.32111617437297324
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(=O)OCc1ncc[nH+]c1N",
        "std_free_energy": 0.9676377177238464,
        "relative_population": 0.17004353049326038
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]