[
  {
    "molid": "mol11484",
    "smiles": "CC(C)(NCCOCCNC(C)(C)P(=O)(O)O)P(=O)(O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)([NH2+]CCOCC[NH2+]C(C)(C)P(=O)(O)O)P(=O)([O-])[O-]",
        "std_free_energy": -8.496444702148438,
        "relative_population": 0.054579913098421765
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)([NH2+]CCOCC[NH2+]C(C)(C)P(=O)([O-])O)P(=O)([O-])O",
        "std_free_energy": -11.194686889648438,
        "relative_population": 0.8107081383322859
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC(C)(NCCOCC[NH2+]C(C)(C)P(=O)(O)O)P(=O)([O-])O",
        "std_free_energy": -8.588345527648926,
        "relative_population": 0.05983356245546845
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CC(C)([NH2+]CCOCCNC(C)(C)P(=O)(O)O)P(=O)([O-])O",
        "std_free_energy": -8.812620162963867,
        "relative_population": 0.07487659691145945
      },
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "CC(C)(NCCOCC[NH2+]C(C)(C)P(=O)([O-])[O-])P(=O)([O-])[O-]",
        "std_free_energy": -11.108102798461914,
        "relative_population": 0.9994004544266079
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC(C)([NH2+]CCOCC[NH2+]C(C)(C)P(=O)([O-])O)P(=O)([O-])[O-]",
        "std_free_energy": -13.451571464538574,
        "relative_population": 0.9327475705474075
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(C)([NH2+]CCOCCNC(C)(C)P(=O)([O-])O)P(=O)([O-])[O-]",
        "std_free_energy": -12.126258850097656,
        "relative_population": 0.08129000384602085
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CC(C)([NH2+]CCOCC[NH2+]C(C)(C)P(=O)([O-])[O-])P(=O)([O-])[O-]",
        "std_free_energy": -14.443387985229492,
        "relative_population": 0.8248092852381937
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "CC(C)(NCCOCC[NH2+]C(C)(C)P(=O)([O-])O)P(=O)([O-])[O-]",
        "std_free_energy": -12.269639015197754,
        "relative_population": 0.0938223612230417
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.16,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.1100001335144,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.45,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.67,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.61,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]