[
  {
    "molid": "mol4946",
    "smiles": "CCNc1ncnc2c1cnn2C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCNc1ncnc2c1cnn2C",
        "std_free_energy": -7.609163761138916,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCNc1[nH+]cnc2c1cnn2C",
        "std_free_energy": -0.9658386707305908,
        "relative_population": 0.30053806221694684
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCNc1nc[nH+]c2c1cnn2C",
        "std_free_energy": -1.0417900085449219,
        "relative_population": 0.3242535419718519
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC[NH2+]c1ncnc2c1cnn2C",
        "std_free_energy": -0.7659951448440552,
        "relative_population": 0.24609825900178472
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCNc1ncnc2c1c[nH+]n2C",
        "std_free_energy": -0.12093007564544678,
        "relative_population": 0.12911013680941655
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.24,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.2399998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.23999977111816,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]