[
  {
    "molid": "mol8065",
    "smiles": "Cn1c(=O)cnc2c(N)ncnc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(=O)cnc2c(N)ncnc21",
        "std_free_energy": -7.033725738525391,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c(=O)cnc2c(N)[nH+]cnc21",
        "std_free_energy": 1.5584949254989624,
        "relative_population": 0.388254257944952
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c(=O)cnc2c([NH3+])ncnc21",
        "std_free_energy": 2.2758452892303467,
        "relative_population": 0.1894850378096782
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1c(=O)c[nH+]c2c(N)ncnc21",
        "std_free_energy": 2.58134126663208,
        "relative_population": 0.13960459257014607
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1c(=O)cnc2c(N)nc[nH+]c21",
        "std_free_energy": 1.8759243488311768,
        "relative_population": 0.2826561116752236
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]