[
  {
    "molid": "mol8323",
    "smiles": "Cn1cnc2cnc(N3CCCCC3)nc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cnc2cnc(N3CCCCC3)nc21",
        "std_free_energy": -7.415628433227539,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cnc2cnc([NH+]3CCCCC3)nc21",
        "std_free_energy": -1.1341722011566162,
        "relative_population": 0.4417632317840031
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cnc2c[nH+]c(N3CCCCC3)nc21",
        "std_free_energy": -0.44135791063308716,
        "relative_population": 0.22095515742110153
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1c[nH+]c2cnc(N3CCCCC3)nc21",
        "std_free_energy": -0.2247101068496704,
        "relative_population": 0.17791607841718354
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1cnc2cnc(N3CCCCC3)[nH+]c21",
        "std_free_energy": -0.11459864675998688,
        "relative_population": 0.15936553237771184
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cn1c[nH+]c2cnc([NH+]3CCCCC3)nc21",
        "std_free_energy": 10.331080436706543,
        "relative_population": 0.7218845309221814
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cn1cnc2c[nH+]c([NH+]3CCCCC3)nc21",
        "std_free_energy": 11.451417922973633,
        "relative_population": 0.23545685962380214
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.38,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]