[
  {
    "molid": "mol4717",
    "smiles": "Cn1c(=O)cnc2cnc(N)nc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(=O)cnc2cnc(N)nc21",
        "std_free_energy": -7.513628959655762,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c(=O)cnc2cnc([NH3+])nc21",
        "std_free_energy": 0.9950449466705322,
        "relative_population": 0.2991072804524924
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c(=O)cnc2cnc(N)[nH+]c21",
        "std_free_energy": 1.275672197341919,
        "relative_population": 0.22591866742880953
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1c(=O)cnc2c[nH+]c(N)nc21",
        "std_free_energy": 0.7935565710067749,
        "relative_population": 0.36587461114457515
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1c(=O)c[nH+]c2cnc(N)nc21",
        "std_free_energy": 2.003587484359741,
        "relative_population": 0.10909944097412283
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]