[
  {
    "molid": "mol4248",
    "smiles": "Nc1nnc(-c2ccccc2)s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nnc(-c2ccccc2)s1",
        "std_free_energy": -7.129172325134277,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1[nH+]nc(-c2ccccc2)s1",
        "std_free_energy": 2.1300764083862305,
        "relative_population": 0.4169880224369869
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1n[nH+]c(-c2ccccc2)s1",
        "std_free_energy": 2.3125109672546387,
        "relative_population": 0.3474507538230722
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1nnc(-c2ccccc2)s1",
        "std_free_energy": 2.7011630535125732,
        "relative_population": 0.23556122373994084
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.9000001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]