[
  {
    "molid": "mol15022",
    "smiles": "CCN(CC)Cc1cn2nc(-c3ccccc3)cc(C)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)Cc1cn2nc(-c3ccccc3)cc(C)c2n1",
        "std_free_energy": -3.6478826999664307,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC[NH+](CC)Cc1cn2nc(-c3ccccc3)cc(C)c2n1",
        "std_free_energy": -9.296802520751953,
        "relative_population": 0.9206978868262651
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC[NH+](CC)Cc1cn2nc(-c3ccccc3)cc(C)c2[nH+]1",
        "std_free_energy": 2.0411436557769775,
        "relative_population": 0.5300616606444896
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC[NH+](CC)Cc1cn2[nH+]c(-c3ccccc3)cc(C)c2n1",
        "std_free_energy": 2.1703062057495117,
        "relative_population": 0.46583467227259057
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.79,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.20000004768372,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]