[
  {
    "molid": "mol12457",
    "smiles": "CCN(CC)N(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)N(C)C",
        "std_free_energy": -4.707463264465332,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)N(C)C",
        "std_free_energy": -4.780742168426514,
        "relative_population": 0.47446257702882083
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)[NH+](C)C",
        "std_free_energy": -4.882980823516846,
        "relative_population": 0.5255374229711792
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.8800001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.76000022888184,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]