[
  {
    "molid": "mol6986",
    "smiles": "C=CCNc1ncccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=CCNc1ncccn1",
        "std_free_energy": -8.363298416137695,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C=CC[NH2+]c1ncccn1",
        "std_free_energy": -1.6716089248657227,
        "relative_population": 0.513780560042016
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C=CCNc1nccc[nH+]1",
        "std_free_energy": -1.6164727210998535,
        "relative_population": 0.4862194399579839
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]