[
  {
    "molid": "mol26050",
    "smiles": "Brc1ccc(-n2nnnc2-c2nnnn2-c2ccc(Br)cc2)cc1",
    "microspecies": [
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "Brc1ccc(-n2nn[nH+]c2-c2[nH+][nH+]nn2-c2ccc(Br)cc2)cc1",
        "std_free_energy": 21.1614990234375,
        "relative_population": 0.098956820636548
      },
      {
        "id": "3_2",
        "charge": 3,
        "smiles": "Brc1ccc(-n2nn[nH+]c2-c2n[nH+][nH+]n2-c2ccc(Br)cc2)cc1",
        "std_free_energy": 21.211511611938477,
        "relative_population": 0.09412945458833452
      },
      {
        "id": "3_3",
        "charge": 3,
        "smiles": "Brc1ccc(-n2n[nH+][nH+]c2-c2nn[nH+]n2-c2ccc(Br)cc2)cc1",
        "std_free_energy": 21.229106903076172,
        "relative_population": 0.0924877053145726
      },
      {
        "id": "3_4",
        "charge": 3,
        "smiles": "Brc1ccc(-n2nn[nH+]c2-c2[nH+]n[nH+]n2-c2ccc(Br)cc2)cc1",
        "std_free_energy": 21.058578491210938,
        "relative_population": 0.10968406885001214
      },
      {
        "id": "3_5",
        "charge": 3,
        "smiles": "Brc1ccc(-n2[nH+]nnc2-c2[nH+]n[nH+]n2-c2ccc(Br)cc2)cc1",
        "std_free_energy": 21.133689880371094,
        "relative_population": 0.10174734624692389
      },
      {
        "id": "3_6",
        "charge": 3,
        "smiles": "Brc1ccc(-n2n[nH+]nc2-c2[nH+][nH+]nn2-c2ccc(Br)cc2)cc1",
        "std_free_energy": 21.183303833007812,
        "relative_population": 0.09682244044885796
      },
      {
        "id": "3_7",
        "charge": 3,
        "smiles": "Brc1ccc(-n2n[nH+]nc2-c2n[nH+][nH+]n2-c2ccc(Br)cc2)cc1",
        "std_free_energy": 21.238142013549805,
        "relative_population": 0.0916558323706083
      },
      {
        "id": "3_8",
        "charge": 3,
        "smiles": "Brc1ccc(-n2n[nH+]nc2-c2[nH+]n[nH+]n2-c2ccc(Br)cc2)cc1",
        "std_free_energy": 21.149999618530273,
        "relative_population": 0.10010133317980884
      },
      {
        "id": "3_9",
        "charge": 3,
        "smiles": "Brc1ccc(-n2nnnc2-c2[nH+][nH+][nH+]n2-c2ccc(Br)cc2)cc1",
        "std_free_energy": 20.947866439819336,
        "relative_population": 0.12252513387424774
      },
      {
        "id": "3_10",
        "charge": 3,
        "smiles": "Brc1ccc(-n2[nH+]nnc2-c2n[nH+][nH+]n2-c2ccc(Br)cc2)cc1",
        "std_free_energy": 21.235591888427734,
        "relative_population": 0.0918898644900859
      },
      {
        "id": "4_1",
        "charge": 4,
        "smiles": "Brc1ccc(-n2n[nH+][nH+]c2-c2n[nH+][nH+]n2-c2ccc(Br)cc2)cc1",
        "std_free_energy": 21.24759292602539,
        "relative_population": 0.10698088760184721
      },
      {
        "id": "4_2",
        "charge": 4,
        "smiles": "Brc1ccc(-n2n[nH+][nH+]c2-c2[nH+]n[nH+]n2-c2ccc(Br)cc2)cc1",
        "std_free_energy": 21.21558952331543,
        "relative_population": 0.11046001504474054
      },
      {
        "id": "4_3",
        "charge": 4,
        "smiles": "Brc1ccc(-n2nn[nH+]c2-c2[nH+][nH+][nH+]n2-c2ccc(Br)cc2)cc1",
        "std_free_energy": 21.173181533813477,
        "relative_population": 0.11524514903355654
      },
      {
        "id": "4_4",
        "charge": 4,
        "smiles": "Brc1ccc(-n2[nH+][nH+]nc2-c2[nH+]n[nH+]n2-c2ccc(Br)cc2)cc1",
        "std_free_energy": 21.23221206665039,
        "relative_population": 0.10863906499695836
      },
      {
        "id": "4_5",
        "charge": 4,
        "smiles": "Brc1ccc(-n2[nH+]nnc2-c2[nH+][nH+][nH+]n2-c2ccc(Br)cc2)cc1",
        "std_free_energy": 21.18183135986328,
        "relative_population": 0.1142525974292034
      },
      {
        "id": "4_6",
        "charge": 4,
        "smiles": "Brc1ccc(-n2n[nH+]nc2-c2[nH+][nH+][nH+]n2-c2ccc(Br)cc2)cc1",
        "std_free_energy": 21.155311584472656,
        "relative_population": 0.11732308501775184
      },
      {
        "id": "4_7",
        "charge": 4,
        "smiles": "Brc1ccc(-n2[nH+][nH+]nc2-c2n[nH+][nH+]n2-c2ccc(Br)cc2)cc1",
        "std_free_energy": 21.272064208984375,
        "relative_population": 0.10439470074418038
      },
      {
        "id": "4_8",
        "charge": 4,
        "smiles": "Brc1ccc(-n2n[nH+][nH+]c2-c2[nH+][nH+]nn2-c2ccc(Br)cc2)cc1",
        "std_free_energy": 21.233327865600586,
        "relative_population": 0.10851791324535275
      },
      {
        "id": "4_9",
        "charge": 4,
        "smiles": "Brc1ccc(-n2[nH+]n[nH+]c2-c2[nH+]n[nH+]n2-c2ccc(Br)cc2)cc1",
        "std_free_energy": 21.182409286499023,
        "relative_population": 0.11418658688640909
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -7.85,
        "charge_state_pre": 4,
        "charge_state_post": 3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]