[
  {
    "molid": "mol37070",
    "smiles": "COc1cc(-c2ncn(CCO)n2)c(N)c(OC)c1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(-c2ncn(CCO)n2)c(N)c(OC)c1OC",
        "std_free_energy": -6.795284271240234,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(-c2ncn(CCO)n2)c([NH3+])c(OC)c1OC",
        "std_free_energy": 0.5671083331108093,
        "relative_population": 0.6676351986904616
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc(-c2nn(CCO)c[nH+]2)c(N)c(OC)c1OC",
        "std_free_energy": 2.210214138031006,
        "relative_population": 0.12910630176322044
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cc(-c2ncn(CCO)[nH+]2)c(N)c(OC)c1OC",
        "std_free_energy": 1.9630244970321655,
        "relative_population": 0.16531053752837674
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.48000001907349,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]