[
  {
    "molid": "mol7219",
    "smiles": "OCCN(CCO)c1ccnc(Cl)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OCCN(CCO)c1ccnc(Cl)n1",
        "std_free_energy": -8.017705917358398,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OCCN(CCO)c1ccnc(Cl)[nH+]1",
        "std_free_energy": 2.730374336242676,
        "relative_population": 0.3636174595681886
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "OCC[NH+](CCO)c1ccnc(Cl)n1",
        "std_free_energy": 2.844550132751465,
        "relative_population": 0.324383540690769
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "OCCN(CCO)c1cc[nH+]c(Cl)n1",
        "std_free_energy": 2.883476734161377,
        "relative_population": 0.31199899974104245
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]