[
  {
    "molid": "mol37210",
    "smiles": "OB(O)c1ccnc(-c2cc(B(O)O)ccn2)c1",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "OB(O)c1ccnc(-c2cc(B(O)O)cc[nH+]2)c1",
        "std_free_energy": 3.8020427227020264,
        "relative_population": 0.9986555401819414
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "OB(O)c1cc[nH+]c(-c2cc(B(O)O)cc[nH+]2)c1",
        "std_free_energy": 11.529528617858887,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.90000009536743,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]