[
  {
    "molid": "mol15131",
    "smiles": "c1cnc2c(c1)ccc1c3c(cnc12)CCC3",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1cnc2c(c1)ccc1c3c(cnc12)CCC3",
        "std_free_energy": -5.152045249938965,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1c[nH+]c2c(c1)ccc1c3c(cnc12)CCC3",
        "std_free_energy": -3.223313331604004,
        "relative_population": 0.5740723638959844
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1cnc2c(c1)ccc1c3c(c[nH+]c12)CCC3",
        "std_free_energy": -2.9248273372650146,
        "relative_population": 0.42592763610401574
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.7800002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.78000020980835,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]