[
  {
    "molid": "mol35881",
    "smiles": "CCOC(=O)c1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)c1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1",
        "std_free_energy": -5.376987457275391,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)c1ccc2[nH]c([NH2+]CCc3c[nH]cn3)nc2c1",
        "std_free_energy": -5.986936092376709,
        "relative_population": 0.2796627578909901
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOC(=O)c1ccc2[nH]c(NCCc3c[nH]cn3)[nH+]c2c1",
        "std_free_energy": -5.154305458068848,
        "relative_population": 0.12162637027577541
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCOC(=O)c1ccc2[nH]c(NCCc3c[nH]c[nH+]3)nc2c1",
        "std_free_energy": -6.733218193054199,
        "relative_population": 0.589848982237813
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.09000015258789,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]