[
  {
    "molid": "mol4703",
    "smiles": "COc1nc(NC(C)=O)nc2nccnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1nc(NC(C)=O)nc2nccnc12",
        "std_free_energy": -7.949790000915527,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1nc(NC(C)=O)[nH+]c2nccnc12",
        "std_free_energy": 4.745211601257324,
        "relative_population": 0.35010827439203146
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1nc(NC(C)=O)nc2ncc[nH+]c12",
        "std_free_energy": 5.764203071594238,
        "relative_population": 0.12637466060411573
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1nc(NC(C)=O)nc2[nH+]ccnc12",
        "std_free_energy": 4.648303031921387,
        "relative_population": 0.38573516439483974
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1[nH+]c(NC(C)=O)nc2nccnc12",
        "std_free_energy": 5.67778205871582,
        "relative_population": 0.137781900609013
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]