[
  {
    "molid": "mol13107",
    "smiles": "CCCN(C)N(C)CCC",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCN(C)[NH+](C)CCC",
        "std_free_energy": -5.52510929107666,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCC[NH+](C)[NH+](C)CCC",
        "std_free_energy": -3.42737078666687,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.05,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.0500002,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.05000019073486,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]