[
  {
    "molid": "mol14977",
    "smiles": "O=C(N/N=C/c1ccccc1O)c1ccncc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(N/N=C/c1ccccc1O)c1ccncc1",
        "std_free_energy": -6.76669979095459,
        "relative_population": 0.9997946504232744
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(N/N=C/c1ccccc1O)c1cc[nH+]cc1",
        "std_free_energy": 1.0214051008224487,
        "relative_population": 0.6481702588666315
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C(N/[NH+]=C/c1ccccc1O)c1ccncc1",
        "std_free_energy": 1.6325232982635498,
        "relative_population": 0.35179028245456434
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([N-]/N=C/c1ccccc1O)c1ccncc1",
        "std_free_energy": -1.816017508506775,
        "relative_population": 0.44853816765609406
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(N/N=C/c1ccccc1[O-])c1ccncc1",
        "std_free_energy": -2.0225963592529297,
        "relative_population": 0.551461832343906
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      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([N-]/N=C/c1ccccc1[O-])c1ccncc1",
        "std_free_energy": 8.626106262207031,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.31,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.33,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.32999992370605,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 11.26,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]