[
  {
    "molid": "mol8246",
    "smiles": "CCn1cnc(N)c2ncnc1-2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCn1cnc(N)c2ncnc1-2",
        "std_free_energy": -7.125380516052246,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCn1cnc(N)c2nc[nH+]c1-2",
        "std_free_energy": -0.36226075887680054,
        "relative_population": 0.24790457507680874
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCn1cnc([NH3+])c2ncnc1-2",
        "std_free_energy": -0.3768303692340851,
        "relative_population": 0.2515428881840569
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCn1cnc(N)c2[nH+]cnc1-2",
        "std_free_energy": -0.2530331611633301,
        "relative_population": 0.2222529830807193
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCn1c[nH+]c(N)c2ncnc1-2",
        "std_free_energy": -0.4779149293899536,
        "relative_population": 0.278299553658415
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]