[
  {
    "molid": "mol2924",
    "smiles": "Cc1csc2ncnc(NCCc3ccc(Cl)cc3)c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1csc2ncnc(NCCc3ccc(Cl)cc3)c12",
        "std_free_energy": -6.861118793487549,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1csc2nc[nH+]c(NCCc3ccc(Cl)cc3)c12",
        "std_free_energy": 0.9746666550636292,
        "relative_population": 0.29509822942348807
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1csc2ncnc([NH2+]CCc3ccc(Cl)cc3)c12",
        "std_free_energy": 1.0996906757354736,
        "relative_population": 0.2604170179575655
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1csc2[nH+]cnc(NCCc3ccc(Cl)cc3)c12",
        "std_free_energy": 0.5650591850280762,
        "relative_population": 0.44448475261894643
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]