[
  {
    "molid": "mol37154",
    "smiles": "O=P(O)(O)CN(CCN(CCP(=O)(c1ccccc1)c1ccccc1)CP(=O)(O)O)CCP(=O)(c1ccccc1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=P([O-])(O)CN(CC[NH+](CCP(=O)(c1ccccc1)c1ccccc1)CP(=O)(O)O)CCP(=O)(c1ccccc1)c1ccccc1",
        "std_free_energy": -8.291196823120117,
        "relative_population": 0.47314848324570263
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "O=P([O-])(O)C[NH+](CCN(CCP(=O)(c1ccccc1)c1ccccc1)CP(=O)(O)O)CCP(=O)(c1ccccc1)c1ccccc1",
        "std_free_energy": -8.279255867004395,
        "relative_population": 0.46753223638293195
      },
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "O=P([O-])(O)C[NH+](CC[NH+](CCP(=O)(c1ccccc1)c1ccccc1)CP(=O)([O-])O)CCP(=O)(c1ccccc1)c1ccccc1",
        "std_free_energy": -6.132399559020996,
        "relative_population": 0.054631573956144326
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=P([O-])(O)C[NH+](CC[NH+](CCP(=O)(c1ccccc1)c1ccccc1)CP(=O)(O)O)CCP(=O)(c1ccccc1)c1ccccc1",
        "std_free_energy": -2.467639207839966,
        "relative_population": 0.8897743484959864
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=P(O)(O)CN(CC[NH+](CCP(=O)(c1ccccc1)c1ccccc1)CP(=O)(O)O)CCP(=O)(c1ccccc1)c1ccccc1",
        "std_free_energy": -0.37013718485832214,
        "relative_population": 0.10923110494638194
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.94000005722046,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]