[
  {
    "molid": "mol4786",
    "smiles": "CN=c1ncn(C)c2nc(C)c(C)nc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN=c1ncn(C)c2nc(C)c(C)nc12",
        "std_free_energy": -7.275083541870117,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN=c1ncn(C)c2nc(C)c(C)[nH+]c12",
        "std_free_energy": -0.9023083448410034,
        "relative_population": 0.2198499447467174
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN=c1ncn(C)c2[nH+]c(C)c(C)nc12",
        "std_free_energy": -1.1328306198120117,
        "relative_population": 0.27684769551190186
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+]=c1ncn(C)c2nc(C)c(C)nc12",
        "std_free_energy": -1.1195920705795288,
        "relative_population": 0.27320678701323964
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN=c1[nH+]cn(C)c2nc(C)c(C)nc12",
        "std_free_energy": -0.9478578567504883,
        "relative_population": 0.23009557272814116
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.39,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]