[
  {
    "molid": "mol8109",
    "smiles": "CC(=O)Nc1nc(NC(C)=O)c2nccnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)Nc1nc(NC(C)=O)c2nccnc2n1",
        "std_free_energy": -7.7353010177612305,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)Nc1nc(NC(C)=O)c2nccnc2[nH+]1",
        "std_free_energy": 3.6132655143737793,
        "relative_population": 0.24596277379296827
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)Nc1nc(NC(C)=O)c2[nH+]ccnc2n1",
        "std_free_energy": 4.06923770904541,
        "relative_population": 0.1558989442021946
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(=O)Nc1nc(NC(C)=O)c2ncc[nH+]c2n1",
        "std_free_energy": 3.79380464553833,
        "relative_population": 0.20533464591168712
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(=O)Nc1nc2nccnc2c(NC(C)=O)[nH+]1",
        "std_free_energy": 3.1451358795166016,
        "relative_population": 0.3928036360931501
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]