[
  {
    "molid": "mol7323",
    "smiles": "COc1cc(-c2cnc(N)nc2N)cc(OC)c1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(-c2cnc(N)nc2N)cc(OC)c1OC",
        "std_free_energy": -5.119810581207275,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(-c2cnc(N)nc2[NH3+])cc(OC)c1OC",
        "std_free_energy": -4.2783427238464355,
        "relative_population": 0.19573445724129154
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(-c2cnc(N)[nH+]c2N)cc(OC)c1OC",
        "std_free_energy": -3.6666100025177,
        "relative_population": 0.10616836778661216
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc(-c2c[nH+]c(N)nc2N)cc(OC)c1OC",
        "std_free_energy": -4.9353346824646,
        "relative_population": 0.3775680771571377
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cc(-c2cnc([NH3+])nc2N)cc(OC)c1OC",
        "std_free_energy": -4.771556854248047,
        "relative_population": 0.32052909781495864
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.69999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]