[
  {
    "molid": "mol7345",
    "smiles": "CNc1ccn(C)c(=N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ccn(C)c(=N)n1",
        "std_free_energy": -1.622152328491211,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1ccn(C)c(=[NH2+])n1",
        "std_free_energy": -9.706302642822266,
        "relative_population": 0.4855476665111604
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]c1ccn(C)c(=N)n1",
        "std_free_energy": -8.924895286560059,
        "relative_population": 0.2222649429266339
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1ccn(C)c(=N)[nH+]1",
        "std_free_energy": -9.198420524597168,
        "relative_population": 0.29218739056220583
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 13.14,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]