[
  {
    "molid": "mol35716",
    "smiles": "Nc1ncnc2c1ncn2C[C@@H](CO)OCP(=O)(O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc[nH+]c2c1ncn2C[C@@H](CO)OCP(=O)([O-])O",
        "std_free_energy": -6.449541091918945,
        "relative_population": 0.06748612726062145
      },
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "[NH3+]c1ncnc2c1ncn2C[C@@H](CO)OCP(=O)([O-])O",
        "std_free_energy": -8.884544372558594,
        "relative_population": 0.7704119219142158
      },
      {
        "id": "0_6",
        "charge": 0,
        "smiles": "Nc1[nH+]cnc2c1ncn2C[C@@H](CO)OCP(=O)([O-])O",
        "std_free_energy": -6.909540176391602,
        "relative_population": 0.10690292066898553
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Nc1ncnc2c1ncn2C[C@@H](CO)OCP(=O)([O-])O",
        "std_free_energy": -13.383849143981934,
        "relative_population": 0.44842787956660884
      },
      {
        "id": "-1_6",
        "charge": -1,
        "smiles": "Nc1nc[nH+]c2c1ncn2C[C@@H](CO)OCP(=O)([O-])[O-]",
        "std_free_energy": -12.30416488647461,
        "relative_population": 0.15233219162871564
      },
      {
        "id": "-1_7",
        "charge": -1,
        "smiles": "[NH3+]c1ncnc2c1ncn2C[C@@H](CO)OCP(=O)([O-])[O-]",
        "std_free_energy": -12.940044403076172,
        "relative_population": 0.2877071504302755
      },
      {
        "id": "-1_8",
        "charge": -1,
        "smiles": "Nc1[nH+]cnc2c1ncn2C[C@@H](CO)OCP(=O)([O-])[O-]",
        "std_free_energy": -11.847590446472168,
        "relative_population": 0.09649480449031049
      },
      {
        "id": "-2_6",
        "charge": -2,
        "smiles": "Nc1ncnc2c1ncn2C[C@@H](CO)OCP(=O)([O-])[O-]",
        "std_free_energy": -12.887876510620117,
        "relative_population": 0.9999997554809867
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.30000019073486,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.84000015258789,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]