[
  {
    "molid": "mol4736",
    "smiles": "COc1nc(N)nc2nc(C)c(C)nc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1nc(N)nc2nc(C)c(C)nc12",
        "std_free_energy": -7.787574768066406,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1nc(N)[nH+]c2nc(C)c(C)nc12",
        "std_free_energy": 1.202785611152649,
        "relative_population": 0.18508589328962438
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1nc(N)nc2nc(C)c(C)[nH+]c12",
        "std_free_energy": 0.8871355056762695,
        "relative_population": 0.25378059914727286
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1[nH+]c(N)nc2nc(C)c(C)nc12",
        "std_free_energy": 1.6285432577133179,
        "relative_population": 0.12091192147287678
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1nc([NH3+])nc2nc(C)c(C)nc12",
        "std_free_energy": 1.4438542127609253,
        "relative_population": 0.14543822176610308
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "COc1nc(N)nc2[nH+]c(C)c(C)nc12",
        "std_free_energy": 0.7373648881912231,
        "relative_population": 0.29478336432412294
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]