[
  {
    "molid": "mol15027",
    "smiles": "Cc1cc(-c2ccccc2)nn(CCN2CCOCC2)c1=N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(-c2ccccc2)nn(CCN2CCOCC2)c1=N",
        "std_free_energy": -1.9118400812149048,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(-c2ccccc2)[nH+]n(CCN2CCOCC2)c1=N",
        "std_free_energy": -8.40119457244873,
        "relative_population": 0.2997008795013767
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(-c2ccccc2)nn(CC[NH+]2CCOCC2)c1=N",
        "std_free_energy": -6.8950934410095215,
        "relative_population": 0.0664655506093341
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(-c2ccccc2)nn(CCN2CCOCC2)c1=[NH2+]",
        "std_free_energy": -9.150196075439453,
        "relative_population": 0.6338335698892892
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.6999998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]