[
  {
    "molid": "mol31313",
    "smiles": "CC1(C)OCC(C2OC(=O)C(O)=C2OP(=O)(N2CCOCC2)N2CCOCC2)O1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1(C)OC[C@H]([C@H]2OC(=O)C(O)=C2OP(=O)(N2CCOCC2)N2CCOCC2)O1",
        "std_free_energy": -4.450000762939453,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1(C)OC[C@H]([C@H]2OC(=O)C([O-])=C2OP(=O)(N2CCOCC2)N2CCOCC2)O1",
        "std_free_energy": -3.2581753730773926,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.22,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]