[
  {
    "molid": "mol13108",
    "smiles": "CCNCC#CCNCC",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCNCC#CC[NH2+]CC",
        "std_free_energy": -7.447786331176758,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH2+]CC#CC[NH2+]CC",
        "std_free_energy": -9.19509506225586,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.32,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.3199997,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.31999969482422,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]