[
  {
    "molid": "mol31109",
    "smiles": "O=C1NCC(O)=C1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1NCC(O)=C1O",
        "std_free_energy": -5.9013214111328125,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1NCC([O-])=C1O",
        "std_free_energy": -6.3624491691589355,
        "relative_population": 0.9780795333149269
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C1[N-]CC(O)=C1[O-]",
        "std_free_energy": 7.011606216430664,
        "relative_population": 0.2656916757960427
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C1[N-]CC([O-])=C1O",
        "std_free_energy": 6.245232105255127,
        "relative_population": 0.5717550321162295
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C1NCC([O-])=C1[O-]",
        "std_free_energy": 7.502936840057373,
        "relative_population": 0.16255329208772787
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 11.9,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]