[
  {
    "molid": "mol4253",
    "smiles": "CNc1nnc(-c2ccccc2)s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nnc(-c2ccccc2)s1",
        "std_free_energy": -7.100677490234375,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1nnc(-c2ccccc2)s1",
        "std_free_energy": 2.4863100051879883,
        "relative_population": 0.33823700194622064
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1[nH+]nc(-c2ccccc2)s1",
        "std_free_energy": 2.4712867736816406,
        "relative_population": 0.3433567762145325
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1n[nH+]c(-c2ccccc2)s1",
        "std_free_energy": 2.5467288494110107,
        "relative_population": 0.31840622183924694
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]