[
  {
    "molid": "mol8089",
    "smiles": "COc1cnc2nc(N)nc(O)c2n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1cnc2nc(N)nc(O)c2n1",
        "std_free_energy": -7.6794328689575195,
        "relative_population": 0.9999658604669678
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cnc2nc([NH3+])nc(O)c2n1",
        "std_free_energy": 5.063486576080322,
        "relative_population": 0.23285246421317604
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "COc1cnc2nc(N)nc(O)c2[nH+]1",
        "std_free_energy": 5.5839080810546875,
        "relative_population": 0.13837723563284637
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "COc1cnc2[nH+]c(N)nc(O)c2n1",
        "std_free_energy": 4.5799689292907715,
        "relative_population": 0.377632952598238
      },
      {
        "id": "1_8",
        "charge": 1,
        "smiles": "COc1c[nH+]c2nc(N)nc(O)c2n1",
        "std_free_energy": 5.721491813659668,
        "relative_population": 0.12059041633923007
      },
      {
        "id": "1_9",
        "charge": 1,
        "smiles": "COc1cnc2nc(N)[nH+]c(O)c2n1",
        "std_free_energy": 5.669249057769775,
        "relative_population": 0.12705785965163613
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1cnc2nc(N)nc([O-])c2n1",
        "std_free_energy": -1.774131178855896,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.15,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.37,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]