[
  {
    "molid": "mol4252",
    "smiles": "CCNC1SC(c2ccccc2)=NN1CC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN[C@H]1SC(c2ccccc2)=NN1CC",
        "std_free_energy": -5.341373443603516,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH2+][C@H]1SC(c2ccccc2)=NN1CC",
        "std_free_energy": -4.8747639656066895,
        "relative_population": 0.9327716202942722
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]