[
  {
    "molid": "mol29770",
    "smiles": "Nc1nc(O)c2ncn(CCOCP(=O)(O)O)c2n1",
    "microspecies": [
      {
        "id": "-3_7",
        "charge": -3,
        "smiles": "Nc1nc([O-])c2ncn(CCOCP(=O)([O-])[O-])c2n1",
        "std_free_energy": -0.3856861889362335,
        "relative_population": 0.992366468474677
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1nc2c(ncn2CCOCP(=O)([O-])[O-])c(O)[nH+]1",
        "std_free_energy": -11.179972648620605,
        "relative_population": 0.08454956111296812
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Nc1nc(O)c2ncn(CCOCP(=O)([O-])O)c2n1",
        "std_free_energy": -12.886483192443848,
        "relative_population": 0.4658428885745515
      },
      {
        "id": "-1_6",
        "charge": -1,
        "smiles": "[NH3+]c1nc(O)c2ncn(CCOCP(=O)([O-])[O-])c2n1",
        "std_free_energy": -12.63740062713623,
        "relative_population": 0.3631318033495774
      },
      {
        "id": "-1_8",
        "charge": -1,
        "smiles": "Nc1nc(O)c2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1",
        "std_free_energy": -11.032938003540039,
        "relative_population": 0.0729885981623507
      },
      {
        "id": "-2_9",
        "charge": -2,
        "smiles": "Nc1nc(O)c2ncn(CCOCP(=O)([O-])[O-])c2n1",
        "std_free_energy": -12.321210861206055,
        "relative_population": 0.9999337329452538
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.29,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.02,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]