[
  {
    "molid": "SM12",
    "smiles": "Cl.Clc1cccc(Nc2ncnc3ccccc23)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cl.Clc1cccc(Nc2ncnc3ccccc23)c1",
        "std_free_energy": -6.564592361450195,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cl.Clc1cccc([NH2+]c2ncnc3ccccc23)c1",
        "std_free_energy": 1.991060495376587,
        "relative_population": 0.17353960535205823
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cl.Clc1cccc(Nc2nc[nH+]c3ccccc23)c1",
        "std_free_energy": 0.7364710569381714,
        "relative_population": 0.6084990095270852
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cl.Clc1cccc(Nc2[nH+]cnc3ccccc23)c1",
        "std_free_energy": 1.7631484270095825,
        "relative_population": 0.21796138512085658
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "SAMPL6"
      }
    ]
  }
]