[
  {
    "molid": "mol12455",
    "smiles": "CNCC(C)CNC",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNCC(C)C[NH2+]C",
        "std_free_energy": -7.919990062713623,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH2+]CC(C)C[NH2+]C",
        "std_free_energy": -12.01089859008789,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.55,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.29,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.28999996185303,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]