[
  {
    "molid": "mol36513",
    "smiles": "CN1CCN2CCOCCOCCOCCOCCN(CC1)CCN(C)CC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCN2CCOCCOCCOCCOCCN(CC1)CCN(C)CC2",
        "std_free_energy": -1.351322889328003,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1CCN2CCOCCOCCOCCOCCN(CC1)CC[NH+](C)CC2",
        "std_free_energy": -8.24358081817627,
        "relative_population": 0.6931016474610402
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN1CCN2CCOCCOCCOCCOCC[NH+](CC1)CCN(C)CC2",
        "std_free_energy": -7.428920745849609,
        "relative_population": 0.30689835253895986
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.5200004577637,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.76000022888184,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]