[
  {
    "molid": "mol7208",
    "smiles": "CCCCN=c1ncccn1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCN=c1ncccn1C",
        "std_free_energy": -0.04272177815437317,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCC[NH+]=c1ncccn1C",
        "std_free_energy": -9.71769905090332,
        "relative_population": 0.8838281384874002
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCN=c1[nH+]cccn1C",
        "std_free_energy": -7.688507080078125,
        "relative_population": 0.11617186151259982
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]