[
  {
    "molid": "mol8115",
    "smiles": "CCCCNc1ncc2nccnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCNc1ncc2nccnc2n1",
        "std_free_energy": -7.39012336730957,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCNc1ncc2ncc[nH+]c2n1",
        "std_free_energy": -2.0778918266296387,
        "relative_population": 0.1625369157639424
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCC[NH2+]c1ncc2nccnc2n1",
        "std_free_energy": -2.8504910469055176,
        "relative_population": 0.35195536732185434
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCCNc1ncc2nccnc2[nH+]1",
        "std_free_energy": -2.3611438274383545,
        "relative_population": 0.21575794422238456
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCCCNc1nc2nccnc2c[nH+]1",
        "std_free_energy": -2.1814887523651123,
        "relative_population": 0.18027835545993165
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CCCCNc1ncc2[nH+]ccnc2n1",
        "std_free_energy": -1.4809058904647827,
        "relative_population": 0.0894714172318871
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]