[
  {
    "molid": "mol29645",
    "smiles": "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1",
        "std_free_energy": -7.351289749145508,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccn([C@@H]2O[C@H](C[OH2+])[C@@H](O)[C@@H]2O)c(=O)n1",
        "std_free_energy": 1.9193311929702759,
        "relative_population": 0.08835191426141403
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH+]1",
        "std_free_energy": 0.21406643092632294,
        "relative_population": 0.4861866615236088
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1",
        "std_free_energy": 0.8114560842514038,
        "relative_population": 0.267522312492836
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=[OH+])n1",
        "std_free_energy": 2.182695150375366,
        "relative_population": 0.06789510277755936
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2[OH2+])c(=O)n1",
        "std_free_energy": 2.024228811264038,
        "relative_population": 0.07955353943716867
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]