[
  {
    "molid": "mol13865",
    "smiles": "CNCC(=O)NCCc1c[nH]cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNCC(=O)NCCc1c[nH]cn1",
        "std_free_energy": -3.9207282066345215,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]CC(=O)NCCc1c[nH]cn1",
        "std_free_energy": -7.784397125244141,
        "relative_population": 0.6254757500741635
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNCC(=O)NCCc1c[nH]c[nH+]1",
        "std_free_energy": -7.271541118621826,
        "relative_population": 0.3745242499258366
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH2+]CC(=O)NCCc1c[nH]c[nH+]1",
        "std_free_energy": -8.764217376708984,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.31,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.3100004,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.77,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.76999998092651,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]