[
  {
    "molid": "mol14996",
    "smiles": "CCOC(=O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1",
        "std_free_energy": -6.646613121032715,
        "relative_population": 1.0
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCOC(=O)c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1",
        "std_free_energy": -6.927035331726074,
        "relative_population": 0.9665085902113562
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCOC(=O)c1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1",
        "std_free_energy": 5.893766403198242,
        "relative_population": 0.3109608583655347
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "CCOC(=O)c1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1",
        "std_free_energy": 5.873533725738525,
        "relative_population": 0.317316508210544
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "CCOC(=O)c1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1",
        "std_free_energy": 5.717168807983398,
        "relative_population": 0.37102321772853614
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.67,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.6700001,
        "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"
      }
    ]
  }
]