[
  {
    "molid": "mol24797",
    "smiles": "COc1ccc(CC(C)NN)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(C[C@@H](C)NN)cc1",
        "std_free_energy": -3.3236162662506104,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(C[C@@H](C)N[NH3+])cc1",
        "std_free_energy": -5.178921222686768,
        "relative_population": 0.34731808072979764
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(C[C@@H](C)[NH2+]N)cc1",
        "std_free_energy": -5.809770107269287,
        "relative_population": 0.6526819192702025
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.29,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]