[
  {
    "molid": "mol8248",
    "smiles": "CCn1cnc2c(N)ncnc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCn1cnc2c(N)ncnc21",
        "std_free_energy": -7.619333267211914,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCn1cnc2c(N)[nH+]cnc21",
        "std_free_energy": -0.9743890166282654,
        "relative_population": 0.3149841232265387
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCn1c[nH+]c2c(N)ncnc21",
        "std_free_energy": -0.5191306471824646,
        "relative_population": 0.19978941076867215
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCn1cnc2c(N)nc[nH+]c21",
        "std_free_energy": -0.7212583422660828,
        "relative_population": 0.24454309736856883
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCn1cnc2c([NH3+])ncnc21",
        "std_free_energy": -0.7053490281105042,
        "relative_population": 0.2406833686362205
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]