[
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    "molid": "mol14845",
    "smiles": "Nc1nc(O)c2ncn([C@@H]3C=C[C@H](CO)C3)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(O)c2ncn([C@@H]3C=C[C@H](CO)C3)c2n1",
        "std_free_energy": -7.730429649353027,
        "relative_population": 0.9999977165368384
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        "id": "1_1",
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        "smiles": "Nc1nc2c(ncn2[C@@H]2C=C[C@H](CO)C2)c(O)[nH+]1",
        "std_free_energy": 2.446058750152588,
        "relative_population": 0.10518330662404134
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc(O)c2[nH+]cn([C@@H]3C=C[C@H](CO)C3)c2n1",
        "std_free_energy": 2.643813133239746,
        "relative_population": 0.08631041050104986
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(O)c2ncn([C@@H]3C=C[C@H](CO)C3)c2[nH+]1",
        "std_free_energy": 1.3047125339508057,
        "relative_population": 0.32932688259739457
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        "id": "1_4",
        "charge": 1,
        "smiles": "[NH3+]c1nc(O)c2ncn([C@@H]3C=C[C@H](CO)C3)c2n1",
        "std_free_energy": 0.9297074675559998,
        "relative_population": 0.4791702144415213
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      {
        "id": "-1_1",
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        "smiles": "Nc1nc([O-])c2ncn([C@@H]3C=C[C@H](CO)C3)c2n1",
        "std_free_energy": -0.2788316011428833,
        "relative_population": 1.0
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    ],
    "macro_pka_values": [
      {
        "pka_value": 9.68,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.15000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]