[
  {
    "molid": "mol38164",
    "smiles": "CCN(CC)c1ccc2c(c1)Oc1cc(N)c3ccccc3c1N2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)c1ccc2c(c1)Oc1cc(N)c3ccccc3c1N2",
        "std_free_energy": -3.963029623031616,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)c1ccc2c(c1)Oc1cc(N)c3ccccc3c1N2",
        "std_free_energy": -5.512506008148193,
        "relative_population": 0.5140121920944871
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)c1ccc2c(c1)Oc1cc([NH3+])c3ccccc3c1N2",
        "std_free_energy": -5.031939506530762,
        "relative_population": 0.3178820759261315
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(CC)c1ccc2c(c1)Oc1cc(N)c3ccccc3c1[NH2+]2",
        "std_free_energy": -4.394852161407471,
        "relative_population": 0.16810573197938145
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.80000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]