[
  {
    "molid": "mol21599",
    "smiles": "COc1cc(Nc2c3ccccc3nc3cccnc23)ccc1NS(C)(=O)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(Nc2c3ccccc3nc3cccnc23)ccc1NS(C)(=O)=O",
        "std_free_energy": -5.793575763702393,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc([NH2+]c2c3ccccc3nc3cccnc23)ccc1NS(C)(=O)=O",
        "std_free_energy": -5.338724136352539,
        "relative_population": 0.14534911332835207
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc(Nc2c3ccccc3[nH+]c3cccnc23)ccc1NS(C)(=O)=O",
        "std_free_energy": -6.615076541900635,
        "relative_population": 0.5208650214534071
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cc(Nc2c3ccccc3nc3ccc[nH+]c23)ccc1NS(C)(=O)=O",
        "std_free_energy": -6.063717365264893,
        "relative_population": 0.3001048025988008
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.19,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]