[
  {
    "molid": "mol34033",
    "smiles": "COc1cc(Cc2cnc(N)nc2N)cc(OC)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(Cc2cnc(N)nc2N)cc(OC)n1",
        "std_free_energy": -5.257378578186035,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(Cc2cnc(N)nc2N)cc(OC)[nH+]1",
        "std_free_energy": -4.233702182769775,
        "relative_population": 0.07779370327144129
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(Cc2cnc(N)nc2[NH3+])cc(OC)n1",
        "std_free_energy": -5.079007625579834,
        "relative_population": 0.18115734008648918
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc(Cc2cnc([NH3+])nc2N)cc(OC)n1",
        "std_free_energy": -5.5308613777160645,
        "relative_population": 0.28463842427242675
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)n1",
        "std_free_energy": -5.658575534820557,
        "relative_population": 0.32341419692556367
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "COc1cc(Cc2cnc(N)[nH+]c2N)cc(OC)n1",
        "std_free_energy": -4.769963264465332,
        "relative_population": 0.13299633544407907
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.05000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]