[
  {
    "molid": "mol29968",
    "smiles": "OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4O)ncnc32)[C@H](O)[C@@H]1O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4O)ncnc32)[C@H](O)[C@@H]1O",
        "std_free_energy": -7.612325668334961,
        "relative_population": 0.9996959480419666
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "OC[C@H]1O[C@@H](n2cnc3c([NH2+]Cc4ccccc4O)ncnc32)[C@H](O)[C@@H]1O",
        "std_free_energy": 1.0554381608963013,
        "relative_population": 0.1466102218071664
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4O)[nH+]cnc32)[C@H](O)[C@@H]1O",
        "std_free_energy": 0.49703314900398254,
        "relative_population": 0.2562574298957672
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      {
        "id": "1_5",
        "charge": 1,
        "smiles": "OC[C@H]1O[C@@H](n2c[nH+]c3c(NCc4ccccc4O)ncnc32)[C@H](O)[C@@H]1O",
        "std_free_energy": 1.0353997945785522,
        "relative_population": 0.1495776833841341
      },
      {
        "id": "1_8",
        "charge": 1,
        "smiles": "OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4O)nc[nH+]c32)[C@H](O)[C@@H]1O",
        "std_free_energy": 0.7170844674110413,
        "relative_population": 0.20564085117720626
      },
      {
        "id": "1_12",
        "charge": 1,
        "smiles": "OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4O)ncnc32)[C@H]([OH2+])[C@@H]1O",
        "std_free_energy": 1.0984736680984497,
        "relative_population": 0.14043461484055236
      },
      {
        "id": "1_13",
        "charge": 1,
        "smiles": "Oc1ccccc1CNc1ncnc2c1ncn2[C@@H]1O[C@H](C[OH2+])[C@@H](O)[C@H]1O",
        "std_free_energy": 1.7694506645202637,
        "relative_population": 0.07179142279446518
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]