[
  {
    "molid": "mol29914",
    "smiles": "Nc1ncnc2c1ncn2C1OC(COP(=O)(O)O)[C@@H](O)[C@H]1O",
    "microspecies": [
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1[nH+]cnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O",
        "std_free_energy": 4.6626176834106445,
        "relative_population": 0.277845410242652
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1[OH2+]",
        "std_free_energy": 5.109005451202393,
        "relative_population": 0.17780316306993432
      },
      {
        "id": "1_8",
        "charge": 1,
        "smiles": "Nc1nc[nH+]c2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O",
        "std_free_energy": 5.066985130310059,
        "relative_population": 0.18543370521012867
      },
      {
        "id": "1_11",
        "charge": 1,
        "smiles": "Nc1ncnc2c1[nH+]cn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O",
        "std_free_energy": 5.1769256591796875,
        "relative_population": 0.16612772247141258
      },
      {
        "id": "1_14",
        "charge": 1,
        "smiles": "[NH3+]c1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O",
        "std_free_energy": 5.4269938468933105,
        "relative_population": 0.129371578497692
      },
      {
        "id": "2_8",
        "charge": 2,
        "smiles": "Nc1ncnc2c1[nH+]cn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1[OH2+]",
        "std_free_energy": 19.62858772277832,
        "relative_population": 0.05880079967674881
      },
      {
        "id": "2_22",
        "charge": 2,
        "smiles": "Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([OH2+])[C@H]1[OH2+]",
        "std_free_energy": 17.518733978271484,
        "relative_population": 0.4849322542700566
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]