[
  {
    "molid": "mol6846",
    "smiles": "CC1=NN(C)C(c2ccccc2)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=NN(C)[C@H](c2ccccc2)C1",
        "std_free_energy": -4.875603675842285,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=N[NH+](C)[C@H](c2ccccc2)C1",
        "std_free_energy": -1.9838749170303345,
        "relative_population": 0.4269876595420976
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1=[NH+]N(C)[C@H](c2ccccc2)C1",
        "std_free_energy": -2.278027057647705,
        "relative_population": 0.5730123404579023
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]