[
  {
    "molid": "mol4754",
    "smiles": "Nc1cnc2ncnc(N)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cnc2ncnc(N)c2n1",
        "std_free_energy": -6.801732540130615,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cnc2ncnc(N)c2[nH+]1",
        "std_free_energy": -1.9326484203338623,
        "relative_population": 0.12285239550169984
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cnc2nc[nH+]c(N)c2n1",
        "std_free_energy": -2.305558443069458,
        "relative_population": 0.1783759891133455
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cnc2[nH+]cnc(N)c2n1",
        "std_free_energy": -2.133885145187378,
        "relative_population": 0.1502379428639978
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1ncnc2ncc([NH3+])nc12",
        "std_free_energy": -2.2394609451293945,
        "relative_population": 0.16696698912644287
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1cnc2ncnc([NH3+])c2n1",
        "std_free_energy": -2.6777937412261963,
        "relative_population": 0.25881898534456543
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Nc1c[nH+]c2ncnc(N)c2n1",
        "std_free_energy": -1.9317958354949951,
        "relative_population": 0.12274769804994863
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.33,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.36999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.37,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]