[
  {
    "molid": "mol17966",
    "smiles": "CC1(C)CN2C(CS/C(=N\\C3CCCCC3)NC3CCCCC3)=CSC2=N1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1(C)CN2C(CS/C(=N\\C3CCCCC3)NC3CCCCC3)=CSC2=[NH+]1",
        "std_free_energy": -7.9535675048828125,
        "relative_population": 0.3289307500999781
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1(C)CN2C(CS/C(NC3CCCCC3)=[NH+]\\C3CCCCC3)=CSC2=N1",
        "std_free_energy": -8.666592597961426,
        "relative_population": 0.6710692499000219
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC1(C)CN2C(CS/C(NC3CCCCC3)=[NH+]\\C3CCCCC3)=CSC2=[NH+]1",
        "std_free_energy": -7.468730926513672,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]