[
  {
    "molid": "mol13956",
    "smiles": "COC(=O)/C=C(\\O)c1ccncc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)/C=C(\\O)c1ccncc1",
        "std_free_energy": -2.991929531097412,
        "relative_population": 0.6548694029268977
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COC(=O)/C=C(\\[O-])c1cc[nH+]cc1",
        "std_free_energy": -2.35141658782959,
        "relative_population": 0.3451305970731024
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC(=O)/C=C(\\[O-])c1ccncc1",
        "std_free_energy": -1.1271106004714966,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.51,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      }
    ]
  }
]