[
  {
    "molid": "mol38608",
    "smiles": "Nc1ccn(C2OC(CO)C(OP(=O)(O)O)C2O)c(=O)n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]2O)c(=O)n1",
        "std_free_energy": -5.369760513305664,
        "relative_population": 0.19460858706538098
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]2O)c(=O)[nH+]1",
        "std_free_energy": -6.773064136505127,
        "relative_population": 0.7917881896427612
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccn([C@@H]2O[C@H](C[OH2+])[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1",
        "std_free_energy": 5.456753730773926,
        "relative_population": 0.15248852648464228
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)[nH+]1",
        "std_free_energy": 4.519307613372803,
        "relative_population": 0.38937211276011735
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1",
        "std_free_energy": 5.200256824493408,
        "relative_population": 0.1970753737304971
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=[OH+])n1",
        "std_free_energy": 5.876626491546631,
        "relative_population": 0.10020485056166005
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2[OH2+])c(=O)n1",
        "std_free_energy": 5.766707897186279,
        "relative_population": 0.1118473718581308
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.800000011920929,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]