[
  {
    "molid": "mol7304",
    "smiles": "Cc1cnc(N)nc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cnc(N)nc1N",
        "std_free_energy": -5.295197010040283,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cnc([NH3+])nc1N",
        "std_free_energy": -6.256364822387695,
        "relative_population": 0.3227684008021521
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cnc(N)[nH+]c1N",
        "std_free_energy": -5.697689533233643,
        "relative_population": 0.18461263250570575
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cnc(N)nc1[NH3+]",
        "std_free_energy": -6.078248977661133,
        "relative_population": 0.2701072752770103
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1c[nH+]c(N)nc1N",
        "std_free_energy": -5.884409427642822,
        "relative_population": 0.22251169141513194
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.69,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.69000005722046,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]