[
  {
    "molid": "mol29915",
    "smiles": "Nc1ncnc2c1ncn2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1[nH+]cnc2c1ncn2[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O",
        "std_free_energy": -4.566370487213135,
        "relative_population": 0.05600318987952053
      },
      {
        "id": "0_10",
        "charge": 0,
        "smiles": "[NH3+]c1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O",
        "std_free_energy": -7.330228805541992,
        "relative_population": 0.888262199908747
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "Nc1ncnc2c1[nH+]cn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "std_free_energy": -10.178455352783203,
        "relative_population": 0.0729909462061221
      },
      {
        "id": "-1_7",
        "charge": -1,
        "smiles": "Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O",
        "std_free_energy": -12.671245574951172,
        "relative_population": 0.8828237976676374
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "std_free_energy": -12.141212463378906,
        "relative_population": 0.9999998417623764
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.84,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.21,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]