[
  {
    "molid": "mol36512",
    "smiles": "CN1CCN2CCOCCOCCOCCN(CC1)CCN(C)CC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCN2CCOCCOCCOCCN(CC1)CCN(C)CC2",
        "std_free_energy": -1.3922338485717773,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1CCN2CCOCCOCCOCCN(CC1)CC[NH+](C)CC2",
        "std_free_energy": -8.161964416503906,
        "relative_population": 0.5037481082735444
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN1CCN2CCOCCOCCOCC[NH+](CC1)CCN(C)CC2",
        "std_free_energy": -8.146971702575684,
        "relative_population": 0.49625189172645556
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.2799997329712,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.39000034332275,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]