[
  {
    "molid": "mol4884",
    "smiles": "N=C(NO)c1ncnc2nc[nH]c12",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "N=C(NO)c1ncnc2nc[nH]c12",
        "std_free_energy": -5.783139705657959,
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        "id": "1_1",
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        "smiles": "N=C(NO)c1nc[nH+]c2nc[nH]c12",
        "std_free_energy": -3.5045597553253174,
        "relative_population": 0.17955839657438838
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        "id": "1_4",
        "charge": 1,
        "smiles": "N=C(NO)c1[nH+]cnc2nc[nH]c12",
        "std_free_energy": -2.652433156967163,
        "relative_population": 0.07658290547873746
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      {
        "id": "1_8",
        "charge": 1,
        "smiles": "N=C(NO)c1ncnc2[nH+]c[nH]c12",
        "std_free_energy": -4.1757636070251465,
        "relative_population": 0.35132240541773185
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      {
        "id": "1_10",
        "charge": 1,
        "smiles": "[NH2+]=C(NO)c1ncnc2nc[nH]c12",
        "std_free_energy": -4.286686897277832,
        "relative_population": 0.39253575400418383
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      {
        "id": "2_10",
        "charge": 2,
        "smiles": "N=C(NO)c1nc[nH+]c2[nH+]c[nH]c12",
        "std_free_energy": 5.311365604400635,
        "relative_population": 0.9736569894055785
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      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[N-]=C(NO)c1ncnc2nc[nH]c12",
        "std_free_energy": 1.3036658763885498,
        "relative_population": 0.5869590534565857
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      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "N=C(NO)c1ncnc2nc[n-]c12",
        "std_free_energy": 1.7196248769760132,
        "relative_population": 0.3872211826630667
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    ],
    "macro_pka_values": [
      {
        "pka_value": 9.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.3999996,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]