[
  {
    "molid": "mol29845",
    "smiles": "N=C(N)Nc1ncnc2c1ncn2CCOCP(=O)(O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "NC(=[NH2+])Nc1ncnc2c1ncn2CCOCP(=O)([O-])O",
        "std_free_energy": -12.269227981567383,
        "relative_population": 0.8580982444058269
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "N=C(N)Nc1ncnc2c1[nH+]cn2CCOCP(=O)([O-])O",
        "std_free_energy": -9.91653823852539,
        "relative_population": 0.0816162883237051
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "NC(=[NH2+])Nc1ncnc2c1ncn2CCOCP(=O)([O-])[O-]",
        "std_free_energy": -13.87724494934082,
        "relative_population": 0.904118637332196
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "N=C(N)Nc1ncnc2c1ncn2CCOCP(=O)([O-])[O-]",
        "std_free_energy": -7.258096694946289,
        "relative_population": 0.9999974062156577
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.86,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.29,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]