[
  {
    "molid": "mol4734",
    "smiles": "Cc1nc2nc(N)nc(OC(C)C)c2nc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2nc(N)nc(OC(C)C)c2nc1C",
        "std_free_energy": -7.672892093658447,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2nc(N)[nH+]c(OC(C)C)c2nc1C",
        "std_free_energy": 1.6026414632797241,
        "relative_population": 0.1149255423645258
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc2nc([NH3+])nc(OC(C)C)c2nc1C",
        "std_free_energy": 1.474648356437683,
        "relative_population": 0.13061806988689878
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc2c(OC(C)C)nc(N)nc2[nH+]c1C",
        "std_free_energy": 0.6499731540679932,
        "relative_population": 0.2979580694864306
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc2[nH+]c(N)nc(OC(C)C)c2nc1C",
        "std_free_energy": 1.0257941484451294,
        "relative_population": 0.2046153296746489
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1nc2nc(N)nc(OC(C)C)c2[nH+]c1C",
        "std_free_energy": 0.8179612755775452,
        "relative_population": 0.25188298858749597
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]