[
  {
    "molid": "mol4779",
    "smiles": "CN=c1ncn(C)c2nccnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN=c1ncn(C)c2nccnc12",
        "std_free_energy": -7.018996238708496,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]=c1ncn(C)c2nccnc12",
        "std_free_energy": -1.6881753206253052,
        "relative_population": 0.2775618909867901
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN=c1[nH+]cn(C)c2nccnc12",
        "std_free_energy": -1.478414535522461,
        "relative_population": 0.22504112286631184
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN=c1ncn(C)c2[nH+]ccnc12",
        "std_free_energy": -1.8713291883468628,
        "relative_population": 0.33335160593728835
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN=c1ncn(C)c2ncc[nH+]c12",
        "std_free_energy": -1.1622744798660278,
        "relative_population": 0.16404538020960957
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]