[
  {
    "molid": "mol29529",
    "smiles": "Nc1nc2nc(O)[nH]c2c(=O)[nH]1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Nc1nc2nc(O)[nH]c2c(=O)[nH]1",
        "std_free_energy": -6.6653032302856445,
        "relative_population": 0.9999924900336715
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1[nH]c(=O)c2[nH]c(O)nc2[nH+]1",
        "std_free_energy": 2.373417854309082,
        "relative_population": 0.31089830061094254
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc2nc(O)[nH]c2c(=[OH+])[nH]1",
        "std_free_energy": 3.6516191959381104,
        "relative_population": 0.08659694253889755
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc2[nH+]c(O)[nH]c2c(=O)[nH]1",
        "std_free_energy": 3.6272380352020264,
        "relative_population": 0.08873422535918617
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "[NH3+]c1nc2nc(O)[nH]c2c(=O)[nH]1",
        "std_free_energy": 1.9322246313095093,
        "relative_population": 0.48331038872598076
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "Nc1[nH]c(=O)c2[nH]c(O)[nH+]c2[nH+]1",
        "std_free_energy": 16.621816635131836,
        "relative_population": 0.17944888677837087
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "[NH3+]c1nc2[nH+]c(O)[nH]c2c(=O)[nH]1",
        "std_free_energy": 17.54452896118164,
        "relative_population": 0.07132009236016047
      },
      {
        "id": "2_9",
        "charge": 2,
        "smiles": "[NH3+]c1[nH]c(=O)c2[nH]c(O)nc2[nH+]1",
        "std_free_energy": 15.213486671447754,
        "relative_population": 0.7337881608323666
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1nc2nc([O-])[nH]c2c(=O)[nH]1",
        "std_free_energy": -1.4330387115478516,
        "relative_population": 0.2093094194935728
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "Nc1nc2nc(O)[n-]c2c(=O)[nH]1",
        "std_free_energy": -2.708468437194824,
        "relative_population": 0.7493778723985385
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.55,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -0.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]