[
  {
    "molid": "mol29707",
    "smiles": "Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1",
        "std_free_energy": -7.491692543029785,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1",
        "std_free_energy": 6.8988447189331055,
        "relative_population": 0.17886263675676642
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1[nH]c(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH+]1",
        "std_free_energy": 5.594078063964844,
        "relative_population": 0.6594359007935423
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "[NH3+]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1",
        "std_free_energy": 7.368122577667236,
        "relative_population": 0.11187031068928563
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[n-]1",
        "std_free_energy": -1.8965611457824707,
        "relative_population": 0.9996887648343918
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.36999988555908,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.27000045776367,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.24,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.70000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]