[
  {
    "molid": "mol26030",
    "smiles": "Clc1cccc(-n2nnnc2-c2ccccc2)c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Clc1cccc(-n2nn[nH+]c2-c2ccccc2)c1",
        "std_free_energy": 15.3695068359375,
        "relative_population": 0.25820166151121116
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Clc1cccc(-n2[nH+]nnc2-c2ccccc2)c1",
        "std_free_energy": 15.010855674743652,
        "relative_population": 0.369589183738775
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Clc1cccc(-n2n[nH+]nc2-c2ccccc2)c1",
        "std_free_energy": 15.003791809082031,
        "relative_population": 0.3722091547500139
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Clc1cccc(-n2[nH+]n[nH+]c2-c2ccccc2)c1",
        "std_free_energy": 21.186391830444336,
        "relative_population": 0.35436398161494537
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Clc1cccc(-n2n[nH+][nH+]c2-c2ccccc2)c1",
        "std_free_energy": 21.28657341003418,
        "relative_population": 0.3205835734503076
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Clc1cccc(-n2[nH+][nH+]nc2-c2ccccc2)c1",
        "std_free_energy": 21.272729873657227,
        "relative_population": 0.3250524449347471
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -3.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]