[
  {
    "molid": "mol5500",
    "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O",
        "std_free_energy": -6.550034523010254,
        "relative_population": 0.3470730606277001
      },
      {
        "id": "0_10",
        "charge": 0,
        "smiles": "[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O",
        "std_free_energy": -7.109908580780029,
        "relative_population": 0.6075347437355592
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O",
        "std_free_energy": 5.289328098297119,
        "relative_population": 0.20468882004679503
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O",
        "std_free_energy": 4.717358589172363,
        "relative_population": 0.36265805172000115
      },
      {
        "id": "1_10",
        "charge": 1,
        "smiles": "Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O",
        "std_free_energy": 5.135433673858643,
        "relative_population": 0.2387424365126419
      },
      {
        "id": "1_12",
        "charge": 1,
        "smiles": "Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O",
        "std_free_energy": 5.343425273895264,
        "relative_population": 0.19390991572667093
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O",
        "std_free_energy": 20.99262809753418,
        "relative_population": 0.062357800592727164
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O",
        "std_free_energy": 20.851757049560547,
        "relative_population": 0.07179105039824098
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "[NH3+]c1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O",
        "std_free_energy": 21.06070899963379,
        "relative_population": 0.05825371527447419
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "[NH3+]c1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O",
        "std_free_energy": 21.19292449951172,
        "relative_population": 0.05103911870163485
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O",
        "std_free_energy": 20.48550033569336,
        "relative_population": 0.10354605979520545
      },
      {
        "id": "2_7",
        "charge": 2,
        "smiles": "Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O",
        "std_free_energy": 20.253250122070312,
        "relative_population": 0.13061665682869866
      },
      {
        "id": "2_8",
        "charge": 2,
        "smiles": "Nc1[nH+]c[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O",
        "std_free_energy": 20.742647171020508,
        "relative_population": 0.08006747370937818
      },
      {
        "id": "2_9",
        "charge": 2,
        "smiles": "Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O",
        "std_free_energy": 20.37822723388672,
        "relative_population": 0.11527143340081906
      },
      {
        "id": "2_10",
        "charge": 2,
        "smiles": "[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O",
        "std_free_energy": 20.540021896362305,
        "relative_population": 0.09805170829855835
      },
      {
        "id": "2_11",
        "charge": 2,
        "smiles": "Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O",
        "std_free_energy": 19.917871475219727,
        "relative_population": 0.18266345141128493
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O",
        "std_free_energy": -12.229931831359863,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O",
        "std_free_energy": -10.406961441040039,
        "relative_population": 0.056238559841030364
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O",
        "std_free_energy": -12.737495422363281,
        "relative_population": 0.5783253624549516
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O",
        "std_free_energy": -12.133213996887207,
        "relative_population": 0.3160357043467095
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.65,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.56,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.95,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.49,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.55999994277954,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.89,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.88,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.82,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.06,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.01,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.93,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.83,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.78,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.05999994277954,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]