[
  {
    "molid": "mol8327",
    "smiles": "Cn1cnc2cnc([N+](C)(C)C)nc21",
    "microspecies": [
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cn1cnc2c[nH+]c([N+](C)(C)C)nc21",
        "std_free_energy": 8.874531745910645,
        "relative_population": 0.164516466019187
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cn1c[nH+]c2cnc([N+](C)(C)C)nc21",
        "std_free_energy": 7.304746627807617,
        "relative_population": 0.7906028697389526
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "Cn1cnc2c[nH+]c([N+](C)(C)C)[nH+]c21",
        "std_free_energy": 16.557056427001953,
        "relative_population": 0.2783027138889915
      },
      {
        "id": "3_2",
        "charge": 3,
        "smiles": "Cn1c[nH+]c2c[nH+]c([N+](C)(C)C)nc21",
        "std_free_energy": 15.960908889770508,
        "relative_population": 0.505150779199142
      },
      {
        "id": "3_3",
        "charge": 3,
        "smiles": "Cn1c[nH+]c2cnc([N+](C)(C)C)[nH+]c21",
        "std_free_energy": 16.807960510253906,
        "relative_population": 0.2165465069118665
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.39,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]