[
  {
    "molid": "mol6848",
    "smiles": "CC1=CC([SeH])N(C)N1c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=C[C@H]([SeH])N(C)N1c1ccccc1",
        "std_free_energy": -5.855875015258789,
        "relative_population": 0.9980269437346734
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=C[C@H]([SeH])[NH+](C)N1c1ccccc1",
        "std_free_energy": 1.9595777988433838,
        "relative_population": 0.9514980208931479
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]