[
  {
    "molid": "mol13981",
    "smiles": "c1ccc(-n2cnnn2)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(-n2cn[nH+]n2)cc1",
        "std_free_energy": 15.18799114227295,
        "relative_population": 0.4132816710010303
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(-n2c[nH+]nn2)cc1",
        "std_free_energy": 16.063447952270508,
        "relative_population": 0.17220275016174452
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1ccc(-n2cnn[nH+]2)cc1",
        "std_free_energy": 15.185009956359863,
        "relative_population": 0.4145155788372251
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1ccc(-n2c[nH+][nH+]n2)cc1",
        "std_free_energy": 21.341066360473633,
        "relative_population": 0.32400272208613917
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "c1ccc(-n2c[nH+]n[nH+]2)cc1",
        "std_free_energy": 21.294822692871094,
        "relative_population": 0.3393376348916524
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "c1ccc(-n2cn[nH+][nH+]2)cc1",
        "std_free_energy": 21.302745819091797,
        "relative_population": 0.3366596430222084
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -3.41,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": -3.4100001,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]