[
  {
    "molid": "mol15631",
    "smiles": "Cc1cc(-c2ccccc2)nn2cc(CN3CCOCC3)nc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(-c2ccccc2)nn2cc(CN3CCOCC3)nc12",
        "std_free_energy": -8.01507568359375,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(-c2ccccc2)nn2cc(CN3CCOCC3)[nH+]c12",
        "std_free_energy": -4.934576988220215,
        "relative_population": 0.07697672496296457
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(-c2ccccc2)nn2cc(C[NH+]3CCOCC3)nc12",
        "std_free_energy": -7.4116129875183105,
        "relative_population": 0.9164789527916928
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1cc(-c2ccccc2)nn2cc(C[NH+]3CCOCC3)[nH+]c12",
        "std_free_energy": 5.077414512634277,
        "relative_population": 0.5721551470029033
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1cc(-c2ccccc2)[nH+]n2cc(C[NH+]3CCOCC3)nc12",
        "std_free_energy": 5.372385025024414,
        "relative_population": 0.42600014141562825
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.3000002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]