[
  {
    "molid": "mol5131",
    "smiles": "CCC(CN1c2ccccc2Sc2ccccc21)N(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@@H](CN1c2ccccc2Sc2ccccc21)N(C)C",
        "std_free_energy": -3.7117574214935303,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[C@@H](CN1c2ccccc2Sc2ccccc21)[NH+](C)C",
        "std_free_energy": -8.601983070373535,
        "relative_population": 0.9530751151529863
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]