[
  {
    "molid": "mol12331",
    "smiles": "CCCC(=O)O[C@H](COC(=O)CC)COP(=O)(O)OC[C@H](N)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCC(=O)O[C@H](COC(=O)CC)CO[P@](=O)(O)OC[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -7.499777793884277,
        "relative_population": 0.8356244243677639
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCCC(=O)O[C@H](COC(=O)CC)CO[P@](=O)([O-])OC[C@H]([NH3+])C(=O)O",
        "std_free_energy": -5.871923923492432,
        "relative_population": 0.16407528684273395
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCCC(=O)O[C@H](COC(=O)CC)CO[P@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -13.256293296813965,
        "relative_population": 0.9946087864475233
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CCCC(=O)O[C@H](COC(=O)CC)CO[P@](=O)([O-])OC[C@H](N)C(=O)[O-]",
        "std_free_energy": -8.172407150268555,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.42,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.93,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]