[
  {
    "molid": "mol33970",
    "smiles": "CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCN[C@H](C)C(=O)Nc1c(C)csc1C(=O)OC",
        "std_free_energy": -4.806358337402344,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCC[NH2+][C@H](C)C(=O)Nc1c(C)csc1C(=O)OC",
        "std_free_energy": -7.149636745452881,
        "relative_population": 0.9998182088624341
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.90999984741211,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]