[
  {
    "molid": "mol35255",
    "smiles": "NCCCN1CCSCCOCCOCCSCC1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCCN1CCSCCOCCOCCSCC1",
        "std_free_energy": -8.517122268676758,
        "relative_population": 0.8311036275062665
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NCCC[NH+]1CCSCCOCCOCCSCC1",
        "std_free_energy": -6.9236531257629395,
        "relative_population": 0.16889637249373346
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]CCC[NH+]1CCSCCOCCOCCSCC1",
        "std_free_energy": -8.582880973815918,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.19000005722046,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]