[
  {
    "molid": "mol19511",
    "smiles": "CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(CSc3nnnn3C)C(Sc3nnnn3C)S(=O)(=O)[C@H]12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(CSc3nnnn3C)[C@H](Sc3nnnn3C)S(=O)(=O)[C@H]12",
        "std_free_energy": -5.107779026031494,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(CSc3nnnn3C)[C@H](Sc3n[nH+]nn3C)S(=O)(=O)[C@H]12",
        "std_free_energy": 8.120408058166504,
        "relative_population": 0.20889491149327405
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(CSc3nnnn3C)[C@H](Sc3[nH+]nnn3C)S(=O)(=O)[C@H]12",
        "std_free_energy": 7.579429626464844,
        "relative_population": 0.3588160068577201
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(CSc3[nH+]nnn3C)[C@H](Sc3nnnn3C)S(=O)(=O)[C@H]12",
        "std_free_energy": 7.952163219451904,
        "relative_population": 0.24716994794795147
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(CSc3n[nH+]nn3C)[C@H](Sc3nnnn3C)S(=O)(=O)[C@H]12",
        "std_free_energy": 9.09479808807373,
        "relative_population": 0.0788416396917255
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(CSc3nn[nH+]n3C)[C@H](Sc3nnnn3C)S(=O)(=O)[C@H]12",
        "std_free_energy": 9.229337692260742,
        "relative_population": 0.06891691685935918
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]