[
  {
    "molid": "mol8085",
    "smiles": "Nc1ncnc2nc(O)cnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncnc2nc(O)cnc12",
        "std_free_energy": -5.660492420196533,
        "relative_population": 0.9940723225652652
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1[nH+]cnc2nc(O)cnc12",
        "std_free_energy": 1.125948190689087,
        "relative_population": 0.3910569798110165
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1ncnc2nc(O)cnc12",
        "std_free_energy": 1.8110918998718262,
        "relative_population": 0.19709967566108463
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1ncnc2nc(O)c[nH+]c12",
        "std_free_energy": 2.485565423965454,
        "relative_population": 0.10040741353368823
      },
      {
        "id": "1_9",
        "charge": 1,
        "smiles": "Nc1ncnc2[nH+]c(O)cnc12",
        "std_free_energy": 2.7723052501678467,
        "relative_population": 0.07537654997157006
      },
      {
        "id": "1_11",
        "charge": 1,
        "smiles": "Nc1nc[nH+]c2nc(O)cnc12",
        "std_free_energy": 1.631494402885437,
        "relative_population": 0.23587619397865353
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ncnc2nc([O-])cnc12",
        "std_free_energy": -3.607659339904785,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.52,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]