[
  {
    "molid": "mol36197",
    "smiles": "Clc1ccc(N/N=C/c2ccccn2)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Clc1ccc(N/N=C/c2ccccn2)nc1",
        "std_free_energy": -7.33124303817749,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Clc1ccc(N/N=C/c2ccccn2)[nH+]c1",
        "std_free_energy": -1.4899144172668457,
        "relative_population": 0.23832712716842644
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Clc1ccc([NH2+]/N=C/c2ccccn2)nc1",
        "std_free_energy": -0.9333953857421875,
        "relative_population": 0.13660932124261246
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Clc1ccc(N/N=C/c2cccc[nH+]2)nc1",
        "std_free_energy": -2.2281599044799805,
        "relative_population": 0.4986426470607218
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Clc1ccc(N/[NH+]=C/c2ccccn2)nc1",
        "std_free_energy": -0.8558870553970337,
        "relative_population": 0.12642090452823926
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Clc1ccc([NH2+]/N=C/c2cccc[nH+]2)nc1",
        "std_free_energy": 8.931731224060059,
        "relative_population": 0.18802602989082073
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Clc1ccc(N/[NH+]=C/c2ccccn2)[nH+]c1",
        "std_free_energy": 9.656696319580078,
        "relative_population": 0.0910688045330496
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Clc1ccc(N/N=C/c2cccc[nH+]2)[nH+]c1",
        "std_free_energy": 8.687230110168457,
        "relative_population": 0.2401062476696364
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "Clc1ccc([NH2+]/[NH+]=C/c2ccccn2)nc1",
        "std_free_energy": 8.782646179199219,
        "relative_population": 0.21825529486441778
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "Clc1ccc([NH2+]/N=C/c2ccccn2)[nH+]c1",
        "std_free_energy": 9.346363067626953,
        "relative_population": 0.12420688050362627
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "Clc1ccc(N/[NH+]=C/c2cccc[nH+]2)nc1",
        "std_free_energy": 9.23862075805664,
        "relative_population": 0.13833674253844913
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.69000005722046,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.0699999332428,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]