[
  {
    "molid": "mol13778",
    "smiles": "O/N=C/c1ccnc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O/N=C/c1ccnc2ccccc12",
        "std_free_energy": -6.763392925262451,
        "relative_population": 0.9997733831221438
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O/N=C/c1cc[nH+]c2ccccc12",
        "std_free_energy": -1.6487537622451782,
        "relative_population": 0.7118577525792812
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O/[NH+]=C/c1ccnc2ccccc12",
        "std_free_energy": -0.7443299293518066,
        "relative_population": 0.2881422474207188
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]/N=C/c1ccnc2ccccc12",
        "std_free_energy": 1.797467827796936,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.42,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.55000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]