[
  {
    "molid": "mol29031",
    "smiles": "C/N=C/c1c(COP(=O)(OC)OC)cnc(C)c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C/N=C/c1c(COP(=O)(OC)OC)c[nH+]c(C)c1[O-]",
        "std_free_energy": -3.401174545288086,
        "relative_population": 0.13059630368645062
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        "id": "0_2",
        "charge": 0,
        "smiles": "C/N=C/c1c(COP(=O)(OC)OC)cnc(C)c1O",
        "std_free_energy": -4.71161413192749,
        "relative_population": 0.4842253998726522
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        "id": "0_3",
        "charge": 0,
        "smiles": "C/[NH+]=C/c1c(COP(=O)(OC)OC)cnc(C)c1[O-]",
        "std_free_energy": -4.482769966125488,
        "relative_population": 0.38517829644089707
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      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C/[NH+]=C/c1c(COP(=O)(OC)OC)c[nH+]c(C)c1[O-]",
        "std_free_energy": -0.6122118234634399,
        "relative_population": 0.0503432673780671
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C/N=C/c1c(COP(=O)(OC)OC)c[nH+]c(C)c1O",
        "std_free_energy": -2.5848801136016846,
        "relative_population": 0.36195981013586953
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C/[NH+]=C/c1c(COP(=O)(OC)OC)cnc(C)c1O",
        "std_free_energy": -3.0288748741149902,
        "relative_population": 0.5642672261123588
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      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C/N=C/c1c(COP(=O)(OC)OC)cnc(C)c1[O-]",
        "std_free_energy": 2.6296749114990234,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]