[
  {
    "molid": "mol31461",
    "smiles": "CN(O)C(=O)CCNC(=O)CCC(=O)N(C)O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN([O-])C(=O)CCC(=O)NCCC(=O)N(C)O",
        "std_free_energy": -1.833153486251831,
        "relative_population": 0.5024587277171573
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CN([O-])C(=O)CCNC(=O)CCC(=O)N(C)O",
        "std_free_energy": -1.8156611919403076,
        "relative_population": 0.4937459967588717
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CN([O-])C(=O)CCC(=O)[N-]CCC(=O)N(C)O",
        "std_free_energy": 8.094579696655273,
        "relative_population": 0.5456637442007786
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CN([O-])C(=O)CCNC(=O)CCC(=O)N(C)[O-]",
        "std_free_energy": 8.889369010925293,
        "relative_population": 0.2464634283162974
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CN([O-])C(=O)CC[N-]C(=O)CCC(=O)N(C)O",
        "std_free_energy": 9.059656143188477,
        "relative_population": 0.2078728274829242
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.24,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.36,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]