[
  {
    "molid": "mol18587",
    "smiles": "CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccc(N)cc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccc(N)cc23)cc1",
        "std_free_energy": -5.365206718444824,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccc(N)cc23)cc1",
        "std_free_energy": -9.255898475646973,
        "relative_population": 0.49200190751000367
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccc([NH3+])cc23)cc1",
        "std_free_energy": -8.253366470336914,
        "relative_population": 0.18053968014796043
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccc(N)cc23)cc1",
        "std_free_energy": -8.787538528442383,
        "relative_population": 0.30800704199522166
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]