[
  {
    "molid": "mol34460",
    "smiles": "CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)C[NH+](C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1",
        "std_free_energy": 6.940685749053955,
        "relative_population": 0.08365827527532788
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)C[NH+](C[C@@H](OP(=O)([O-])O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc([NH3+])cc1",
        "std_free_energy": 4.720311641693115,
        "relative_population": 0.7705576374976586
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc([NH3+])cc1",
        "std_free_energy": 7.034108638763428,
        "relative_population": 0.07619664708461454
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "CC(C)C[NH+](C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc([NH3+])cc1",
        "std_free_energy": 13.18496322631836,
        "relative_population": 0.96322738681236
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.39999997615814,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]