[
  {
    "molid": "mol4745",
    "smiles": "Cc1ncnc2c1N(C=O)CCN2Cc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ncnc2c1N(C=O)CCN2Cc1ccccc1",
        "std_free_energy": -6.540595054626465,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]cnc2c1N(C=O)CCN2Cc1ccccc1",
        "std_free_energy": -1.3128670454025269,
        "relative_population": 0.45496819596674043
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc[nH+]c2c1N(C=O)CCN2Cc1ccccc1",
        "std_free_energy": -0.8050187230110168,
        "relative_population": 0.2737948751383757
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ncnc2c1N(C=O)CC[NH+]2Cc1ccccc1",
        "std_free_energy": -0.7956322431564331,
        "relative_population": 0.2712369288948838
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.46000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]