[
  {
    "molid": "mol4943",
    "smiles": "CN(C)c1ncnc2c1cnn2C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ncnc2c1cnn2C",
        "std_free_energy": -7.810739040374756,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1nc[nH+]c2c1cnn2C",
        "std_free_energy": -0.9039173722267151,
        "relative_population": 0.31119670522530773
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1[nH+]cnc2c1cnn2C",
        "std_free_energy": -0.9484912157058716,
        "relative_population": 0.32538173048088
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1ncnc2c1c[nH+]n2C",
        "std_free_energy": 0.07260909676551819,
        "relative_population": 0.11720197586693347
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1ncc2c([NH+](C)C)ncnc21",
        "std_free_energy": -0.669715940952301,
        "relative_population": 0.24621958842687883
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.06,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.0599999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.05999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]