[
  {
    "molid": "mol4107",
    "smiles": "CNc1cncnc1NC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1cncnc1NC",
        "std_free_energy": -5.2108869552612305,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1c[nH+]cnc1NC",
        "std_free_energy": -3.0419654846191406,
        "relative_population": 0.188004591533181
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1ncncc1[NH2+]C",
        "std_free_energy": -3.3119747638702393,
        "relative_population": 0.2462816167814521
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1cnc[nH+]c1NC",
        "std_free_energy": -3.526663064956665,
        "relative_population": 0.3052600285207774
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1cncnc1[NH2+]C",
        "std_free_energy": -3.367924451828003,
        "relative_population": 0.2604537631645895
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.77,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]