[
  {
    "molid": "mol8125",
    "smiles": "Nc1nc(N)c2c(n1)NCCN2C(=O)CCl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(N)c2c(n1)NCCN2C(=O)CCl",
        "std_free_energy": -6.824954032897949,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc2c(c(N)[nH+]1)N(C(=O)CCl)CCN2",
        "std_free_energy": -2.138279914855957,
        "relative_population": 0.1805088375642004
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])c2c(n1)NCCN2C(=O)CCl",
        "std_free_energy": -2.2332003116607666,
        "relative_population": 0.1984823411985689
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(N)c2c([nH+]1)NCCN2C(=O)CCl",
        "std_free_energy": -2.1816840171813965,
        "relative_population": 0.18851618032540554
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])nc2c1N(C(=O)CCl)CCN2",
        "std_free_energy": -2.023886203765869,
        "relative_population": 0.1609970476210364
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1nc(N)c2c(n1)[NH2+]CCN2C(=O)CCl",
        "std_free_energy": -2.5464460849761963,
        "relative_population": 0.271495593290789
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]