[
  {
    "molid": "mol2790",
    "smiles": "CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4ccc(N5CCN(C)CC5)cc4)cnn3c2N)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4ccc(N5CCN(C)CC5)cc4)cnn3c2N)cc1",
        "std_free_energy": -5.879676818847656,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4ccc(N5CC[NH+](C)CC5)cc4)cnn3c2N)cc1",
        "std_free_energy": -8.266611099243164,
        "relative_population": 0.8562107451776952
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4ccc(N5CCN(C)CC5)cc4)cnn3c2[NH3+])cc1",
        "std_free_energy": -5.953149318695068,
        "relative_population": 0.0846948471164423
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]