[
  {
    "molid": "mol35880",
    "smiles": "CCOC(=O)c1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)c1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1",
        "std_free_energy": -5.054715156555176,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOC(=O)c1ccc2[nH]c(NCCCc3c[nH]cn3)[nH+]c2c1",
        "std_free_energy": -5.151567459106445,
        "relative_population": 0.12435736010110165
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOC(=O)c1ccc2[nH]c([NH2+]CCCc3c[nH]cn3)nc2c1",
        "std_free_energy": -5.966843605041504,
        "relative_population": 0.2810227151845686
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCOC(=O)c1ccc2[nH]c(NCCCc3c[nH]c[nH+]3)nc2c1",
        "std_free_energy": -6.7060546875,
        "relative_population": 0.5885409956201836
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.78000020980835,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]