[
  {
    "molid": "mol2458",
    "smiles": "CCCNc1ncccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCNc1ncccn1",
        "std_free_energy": -7.82496452331543,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC[NH2+]c1ncccn1",
        "std_free_energy": -2.0631532669067383,
        "relative_population": 0.5271635861091749
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCNc1nccc[nH+]1",
        "std_free_energy": -1.9543918371200562,
        "relative_population": 0.472836413890825
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.09,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]