[
  {
    "molid": "mol8229",
    "smiles": "Cn1ccnc2c(=O)n(C)c(=N)nc1-2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1ccnc2c(=O)n(C)c(=N)nc1-2",
        "std_free_energy": -7.326168060302734,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cc[nH+]c2c(=O)n(C)c(=N)nc1-2",
        "std_free_energy": 1.42258882522583,
        "relative_population": 0.17917835831919676
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1ccnc2c(=O)n(C)c(=N)[nH+]c1-2",
        "std_free_energy": 0.5189896821975708,
        "relative_population": 0.44229667528482836
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1ccnc2c(=O)n(C)c(=[NH2+])nc1-2",
        "std_free_energy": 0.6746885180473328,
        "relative_population": 0.3785249663959747
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]