[
  {
    "molid": "mol17296",
    "smiles": "C[C@H](CO)Nc1nc(SCc2ccccc2)nc2[nH]c(=O)[nH]c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](CO)Nc1nc(SCc2ccccc2)nc2[nH]c(=O)[nH]c12",
        "std_free_energy": -7.039830207824707,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@H](CO)Nc1nc(SCc2ccccc2)nc2[n-]c(=O)[nH]c12",
        "std_free_energy": 0.0708099901676178,
        "relative_population": 0.6200538273320798
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C@H](CO)Nc1nc(SCc2ccccc2)nc2[nH]c(=O)[n-]c12",
        "std_free_energy": 0.56058669090271,
        "relative_population": 0.3799461726679202
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]