[
  {
    "molid": "mol5132",
    "smiles": "CN(C)CCN1c2ccccc2Sc2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCN1c2ccccc2Sc2ccccc21",
        "std_free_energy": -3.681342124938965,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CCN1c2ccccc2Sc2ccccc21",
        "std_free_energy": -8.642265319824219,
        "relative_population": 0.9449999165042832
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CC[NH+]1c2ccccc2Sc2ccccc21",
        "std_free_energy": -5.798415184020996,
        "relative_population": 0.05500008349571679
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.66,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]