[
  {
    "molid": "mol37771",
    "smiles": "c1c[nH]c(C2=NCCN2)n1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1c[nH+]c(C2=NCCN2)[nH]1",
        "std_free_energy": -7.513023853302002,
        "relative_population": 0.24257611703681145
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1c[nH]c(C2=[NH+]CCN2)n1",
        "std_free_energy": -8.651631355285645,
        "relative_population": 0.7574238829631885
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1c[nH+]c(C2=[NH+]CCN2)[nH]1",
        "std_free_energy": 4.830219268798828,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.53000020980835,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]