[
  {
    "molid": "mol33782",
    "smiles": "C1CNCCNCCNCCNCCNCCN1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C1CNCCNCC[NH2+]CCNCCNCCN1",
        "std_free_energy": -7.518218040466309,
        "relative_population": 1.0
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C1CNCC[NH2+]CCNCCNCC[NH2+]CCN1",
        "std_free_energy": -14.663274765014648,
        "relative_population": 0.701713160866183
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C1CNCC[NH2+]CCNCC[NH2+]CCNCCN1",
        "std_free_energy": -13.79766845703125,
        "relative_population": 0.2952783319872117
      },
      {
        "id": "3_2",
        "charge": 3,
        "smiles": "C1C[NH2+]CCNCC[NH2+]CCNCC[NH2+]CCN1",
        "std_free_energy": -14.96721076965332,
        "relative_population": 0.6389478534523827
      },
      {
        "id": "3_3",
        "charge": 3,
        "smiles": "C1CNCC[NH2+]CC[NH2+]CCNCC[NH2+]CCN1",
        "std_free_energy": -14.376121520996094,
        "relative_population": 0.3538006418552863
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.48999977111816,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.72999954223633,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.86999988555908,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]