[
  {
    "molid": "mol13216",
    "smiles": "C1CNCCNCCCNCCNC1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C1CNCCNCCC[NH2+]CCNC1",
        "std_free_energy": -7.641949653625488,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C1CNCC[NH2+]CCCNCC[NH2+]C1",
        "std_free_energy": -14.213773727416992,
        "relative_population": 0.9669850222263583
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 11.7799997329712,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.5500001907349,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]