[
  {
    "molid": "mol35323",
    "smiles": "Cc1[nH]cnc1CN(CCc1c[nH]cn1)Cc1nc[nH]c1C",
    "microspecies": [
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1[nH]c[nH+]c1CN(CCc1c[nH]cn1)Cc1[nH+]c[nH]c1C",
        "std_free_energy": -7.352659702301025,
        "relative_population": 0.3502852308292315
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1[nH]cnc1CN(CCc1c[nH]c[nH+]1)Cc1[nH+]c[nH]c1C",
        "std_free_energy": -7.781445026397705,
        "relative_population": 0.5378249265773228
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "Cc1[nH]cnc1C[NH+](CCc1c[nH]c[nH+]1)Cc1nc[nH]c1C",
        "std_free_energy": -6.07635498046875,
        "relative_population": 0.09775291759996306
      },
      {
        "id": "3_2",
        "charge": 3,
        "smiles": "Cc1[nH]c[nH+]c1CN(CCc1c[nH]c[nH+]1)Cc1[nH+]c[nH]c1C",
        "std_free_energy": -6.540291786193848,
        "relative_population": 0.9225967565967839
      },
      {
        "id": "3_3",
        "charge": 3,
        "smiles": "Cc1[nH]c[nH+]c1C[NH+](CCc1c[nH]cn1)Cc1[nH+]c[nH]c1C",
        "std_free_energy": -3.7098257541656494,
        "relative_population": 0.05441970015920148
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.8600001335144,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]