[
  {
    "molid": "mol4799",
    "smiles": "CN(C)c1cnc2ncncc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1cnc2ncncc2n1",
        "std_free_energy": -7.673735618591309,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)c1cnc2ncncc2n1",
        "std_free_energy": -1.0903029441833496,
        "relative_population": 0.2301086113761172
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1c[nH+]c2ncncc2n1",
        "std_free_energy": -0.6385141611099243,
        "relative_population": 0.1464615062212638
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1cnc2nc[nH+]cc2n1",
        "std_free_energy": -1.0662455558776855,
        "relative_population": 0.2246388569654301
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN(C)c1cnc2ncncc2[nH+]1",
        "std_free_energy": -0.5102353096008301,
        "relative_population": 0.1288287220706211
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CN(C)c1cnc2[nH+]cncc2n1",
        "std_free_energy": -1.2500338554382324,
        "relative_population": 0.26996230336656785
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.29,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.30999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.31,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]