[
  {
    "molid": "mol7839",
    "smiles": "COc1ccc2cnc(N)nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2cnc(N)nc2c1",
        "std_free_energy": -6.49606990814209,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2cnc(N)[nH+]c2c1",
        "std_free_energy": -2.330638885498047,
        "relative_population": 0.34534271442381415
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2cnc([NH3+])nc2c1",
        "std_free_energy": -2.174111843109131,
        "relative_population": 0.29530545363997435
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc2c[nH+]c(N)nc2c1",
        "std_free_energy": -2.370403528213501,
        "relative_population": 0.3593518319362116
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.09999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]