[
  {
    "molid": "mol2531",
    "smiles": "c1ccc2c(c1)Sc1ccccc1N2CCN1CCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc2c(c1)Sc1ccccc1N2CCN1CCCC1",
        "std_free_energy": -3.440535545349121,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc2c(c1)Sc1ccccc1N2CC[NH+]1CCCC1",
        "std_free_energy": -8.909541130065918,
        "relative_population": 0.9777630516231165
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]