[
  {
    "molid": "mol7025",
    "smiles": "N#Cc1cncnc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1cncnc1N",
        "std_free_energy": -7.313636779785156,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#Cc1cncnc1[NH3+]",
        "std_free_energy": 3.708977699279785,
        "relative_population": 0.24405208272874881
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N#Cc1cnc[nH+]c1N",
        "std_free_energy": 3.2308599948883057,
        "relative_population": 0.3936646326685925
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N#Cc1c[nH+]cnc1N",
        "std_free_energy": 3.3139328956604004,
        "relative_population": 0.36228328460265874
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.49,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.49000000953674,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]