[
  {
    "molid": "mol29917",
    "smiles": "OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O",
        "std_free_energy": -7.516517639160156,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O[C@@H]1[C@H](O)[C@@H](C[OH2+])O[C@H]1n1cnc2c(NCc3ccco3)ncnc21",
        "std_free_energy": 2.3722729682922363,
        "relative_population": 0.057465422713028805
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "OC[C@H]1O[C@@H](n2cnc3c([NH2+]Cc4ccco4)ncnc32)[C@H](O)[C@@H]1O",
        "std_free_energy": 1.1720526218414307,
        "relative_population": 0.1908339673767423
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)nc[nH+]c32)[C@H](O)[C@@H]1O",
        "std_free_energy": 1.0133721828460693,
        "relative_population": 0.22365042009772934
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)[nH+]cnc32)[C@H](O)[C@@H]1O",
        "std_free_energy": 1.0862337350845337,
        "relative_population": 0.20793440221827103
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H]([OH2+])[C@@H]1O",
        "std_free_energy": 1.3458786010742188,
        "relative_population": 0.1603850986640974
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "OC[C@H]1O[C@@H](n2c[nH+]c3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O",
        "std_free_energy": 1.471509337425232,
        "relative_population": 0.14145010692515086
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]