[
  {
    "molid": "mol33678",
    "smiles": "Cc1nc(N)nc(N)c1COc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(N)nc(N)c1COc1ccccc1",
        "std_free_energy": -5.204205513000488,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]c(N)nc(N)c1COc1ccccc1",
        "std_free_energy": -6.170516490936279,
        "relative_population": 0.42818622100280107
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc(N)[nH+]c(N)c1COc1ccccc1",
        "std_free_energy": -4.985815525054932,
        "relative_population": 0.13095545548028295
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc(N)nc([NH3+])c1COc1ccccc1",
        "std_free_energy": -5.3488450050354,
        "relative_population": 0.1882718089291608
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc([NH3+])nc(N)c1COc1ccccc1",
        "std_free_energy": -5.642712116241455,
        "relative_population": 0.2525865145877552
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]