[
  {
    "molid": "mol15645",
    "smiles": "O=Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1",
        "std_free_energy": -6.344873428344727,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=Cc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1",
        "std_free_energy": -7.123605251312256,
        "relative_population": 0.9635933368583448
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=Cc1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1",
        "std_free_energy": 3.456989288330078,
        "relative_population": 0.40466994844885884
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "O=Cc1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1",
        "std_free_energy": 3.5870134830474854,
        "relative_population": 0.35533023554516363
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "O=Cc1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1",
        "std_free_energy": 3.9817752838134766,
        "relative_population": 0.23943591368748687
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.89,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.8899999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.8899998664856,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.6,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]