[
  {
    "molid": "mol7308",
    "smiles": "Cc1nc(N)nc(N)c1-c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(N)nc(N)c1-c1ccccc1",
        "std_free_energy": -5.265007972717285,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc([NH3+])nc(N)c1-c1ccccc1",
        "std_free_energy": -6.545780658721924,
        "relative_population": 0.29393354170079344
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc(N)nc([NH3+])c1-c1ccccc1",
        "std_free_energy": -6.13820219039917,
        "relative_population": 0.19554200678819822
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc(N)[nH+]c(N)c1-c1ccccc1",
        "std_free_energy": -5.64614200592041,
        "relative_population": 0.1195476504403772
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1[nH+]c(N)nc(N)c1-c1ccccc1",
        "std_free_energy": -6.831075191497803,
        "relative_population": 0.3909768010706313
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.40000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]