[
  {
    "molid": "mol8126",
    "smiles": "CC(C)Oc1nc(N)nc2nc(N)c(C#N)nc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)Oc1nc(N)nc2nc(N)c(C#N)nc12",
        "std_free_energy": -7.265782356262207,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)Oc1nc([NH3+])nc2nc(N)c(C#N)nc12",
        "std_free_energy": 4.085497856140137,
        "relative_population": 0.27805157112077783
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)Oc1nc(N)[nH+]c2nc(N)c(C#N)nc12",
        "std_free_energy": 4.314894676208496,
        "relative_population": 0.2210546119854228
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(C)Oc1[nH+]c(N)nc2nc(N)c(C#N)nc12",
        "std_free_energy": 3.8566815853118896,
        "relative_population": 0.3495417024754016
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CC(C)Oc1nc(N)nc2nc([NH3+])c(C#N)nc12",
        "std_free_energy": 5.420376777648926,
        "relative_population": 0.07318040417535909
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CC(C)Oc1nc(N)nc2[nH+]c(N)c(C#N)nc12",
        "std_free_energy": 5.789403438568115,
        "relative_population": 0.05059744200157214
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]