[
  {
    "molid": "mol4072",
    "smiles": "Cn1cnc(N)cc1=N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cnc(N)cc1=N",
        "std_free_energy": -2.094414234161377,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cnc(N)cc1=[NH2+]",
        "std_free_energy": -9.423552513122559,
        "relative_population": 0.6300779417505199
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cnc([NH3+])cc1=N",
        "std_free_energy": -8.28864860534668,
        "relative_population": 0.20254045027072967
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1c[nH+]c(N)cc1=N",
        "std_free_energy": -8.09798526763916,
        "relative_population": 0.16738160797875049
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.94,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]