[
  {
    "molid": "mol15122",
    "smiles": "C=CCN(CC=C)CCCN(CC=C)CC=C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=CCN(CC=C)CCCN(CC=C)CC=C",
        "std_free_energy": -2.319603204727173,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C=CCN(CC=C)CCC[NH+](CC=C)CC=C",
        "std_free_energy": -8.048986434936523,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C=CC[NH+](CC=C)CCC[NH+](CC=C)CC=C",
        "std_free_energy": -9.082576751708984,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.8000002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.96,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]