[
  {
    "molid": "mol34495",
    "smiles": "COc1ccc(-c2cnc(-c3ccnc(N)c3)o2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(-c2cnc(-c3ccnc(N)c3)o2)cc1",
        "std_free_energy": -6.71452522277832,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(-c2c[nH+]c(-c3ccnc(N)c3)o2)cc1",
        "std_free_energy": -0.7766913175582886,
        "relative_population": 0.13867962398548103
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(-c2cnc(-c3cc[nH+]c(N)c3)o2)cc1",
        "std_free_energy": -2.044360876083374,
        "relative_population": 0.492668221089473
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(-c2cnc(-c3ccnc([NH3+])c3)o2)cc1",
        "std_free_energy": -1.7543784379959106,
        "relative_population": 0.36865215492504594
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.69999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]