[
  {
    "molid": "mol4760",
    "smiles": "OC1=Nc2nccnc2CN1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "OC1=Nc2nccnc2CN1",
        "std_free_energy": -7.023984909057617,
        "relative_population": 0.9998557184603767
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OC1=Nc2[nH+]ccnc2CN1",
        "std_free_energy": 1.8826463222503662,
        "relative_population": 0.258359442242487
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "OC1=[NH+]c2nccnc2CN1",
        "std_free_energy": 2.9008617401123047,
        "relative_population": 0.09332951327447939
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "OC1=Nc2ncc[nH+]c2CN1",
        "std_free_energy": 0.9627247452735901,
        "relative_population": 0.6482480260049064
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "OC1=[NH+]c2ncc[nH+]c2CN1",
        "std_free_energy": 18.365694046020508,
        "relative_population": 0.4343938702931206
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "OC1=[NH+]c2[nH+]ccnc2CN1",
        "std_free_energy": 18.857946395874023,
        "relative_population": 0.2655224269997471
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "OC1=Nc2[nH+]cc[nH+]c2CN1",
        "std_free_energy": 18.735584259033203,
        "relative_population": 0.3000837027071323
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]C1=Nc2nccnc2CN1",
        "std_free_energy": -1.016775131225586,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]