[
  {
    "molid": "mol38470",
    "smiles": "CC1(C)CC(C(=O)Nc2ccc3cc4ccc(NC(=O)C5CC(C)(C)N([O])C5(C)C)cc4nc3c2)C(C)(C)N1[O]",
    "microspecies": [
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC1(C)C[C@H](C(=[OH+])Nc2ccc3cc4ccc(NC(=O)[C@H]5CC(C)(C)[NH+]([O])C5(C)C)cc4nc3c2)C(C)(C)N1[O]",
        "std_free_energy": 5.324617862701416,
        "relative_population": 0.09263282003795358
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC1(C)C[C@H](C(=O)Nc2ccc3cc4ccc(NC(=[OH+])[C@H]5CC(C)(C)[NH+]([O])C5(C)C)cc4nc3c2)C(C)(C)N1[O]",
        "std_free_energy": 4.676525592803955,
        "relative_population": 0.17710376023095709
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "CC1(C)C[C@H](C(=O)Nc2ccc3cc4ccc(NC(=O)[C@H]5CC(C)(C)[NH+]([O])C5(C)C)cc4nc3c2)C(C)(C)[NH+]1[O]",
        "std_free_energy": 3.2689626216888428,
        "relative_population": 0.723643413253312
      },
      {
        "id": "3_6",
        "charge": 3,
        "smiles": "CC1(C)C[C@H](C(=O)Nc2ccc3cc4ccc(NC(=[OH+])[C@H]5CC(C)(C)[NH+]([O])C5(C)C)cc4nc3c2)C(C)(C)[NH+]1[O]",
        "std_free_energy": 6.294317722320557,
        "relative_population": 0.9750364881130308
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.88000011444092,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]