[
  {
    "molid": "mol12392",
    "smiles": "COc1cnc(N)s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cnc(N)s1",
        "std_free_energy": -5.2721428871154785,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cnc([NH3+])s1",
        "std_free_energy": -1.4436813592910767,
        "relative_population": 0.5134995248360913
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1c[nH+]c(N)s1",
        "std_free_energy": -1.3896701335906982,
        "relative_population": 0.4865004751639087
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.98000001907349,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]