[
  {
    "molid": "mol34539",
    "smiles": "c1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc2[nH+]c(NCCc3c[nH]cn3)[nH]c2c1",
        "std_free_energy": -7.014312744140625,
        "relative_population": 0.3056465829981658
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc2[nH]c(NCCc3c[nH]c[nH+]3)nc2c1",
        "std_free_energy": -7.379587173461914,
        "relative_population": 0.4404090289202914
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1ccc2[nH]c([NH2+]CCc3c[nH]cn3)nc2c1",
        "std_free_energy": -6.828998565673828,
        "relative_population": 0.2539443880815429
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1ccc2[nH+]c(NCCc3c[nH]c[nH+]3)[nH]c2c1",
        "std_free_energy": -5.1315598487854,
        "relative_population": 0.7835443944573144
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "c1ccc2[nH]c([NH2+]CCc3c[nH]c[nH+]3)nc2c1",
        "std_free_energy": -3.5529356002807617,
        "relative_population": 0.16161281980319767
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "c1ccc2[nH+]c([NH2+]CCc3c[nH]cn3)[nH]c2c1",
        "std_free_energy": -2.472202777862549,
        "relative_population": 0.05484278573948787
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.19999980926514,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]