[
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    "molid": "mol4772",
    "smiles": "CC1=Nc2cnc(O)nc2NC1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC1=Nc2cnc(O)nc2NC1",
        "std_free_energy": -7.0187249183654785,
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        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=Nc2cnc(O)[nH+]c2NC1",
        "std_free_energy": 0.3945932686328888,
        "relative_population": 0.1494524965574406
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1=Nc2c[nH+]c(O)nc2NC1",
        "std_free_energy": 0.5368114113807678,
        "relative_population": 0.12963987976375427
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC1=[NH+]c2cnc(O)nc2NC1",
        "std_free_energy": -0.19113589823246002,
        "relative_population": 0.26846156602949356
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      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CC1=Nc2cnc(O)nc2[NH2+]C1",
        "std_free_energy": -0.7130835652351379,
        "relative_population": 0.45244012205162726
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      {
        "id": "-1_1",
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        "smiles": "CC1=Nc2cnc([O-])nc2NC1",
        "std_free_energy": 1.1713356971740723,
        "relative_population": 1.0
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      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC1=Nc2cnc([O-])nc2[N-]C1",
        "std_free_energy": 10.22124195098877,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.38,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 11.89,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.85,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]