[
  {
    "molid": "mol18270",
    "smiles": "C=NC(=O)CCc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=NC(=O)CCc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc12",
        "std_free_energy": -4.999972343444824,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C=NC(=O)CCc1cccc2c([NH2+]c3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc12",
        "std_free_energy": -7.819612979888916,
        "relative_population": 0.43020049798832843
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C=NC(=O)CCc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3[nH+]c12",
        "std_free_energy": -7.979646682739258,
        "relative_population": 0.5048619760962888
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]