[
  {
    "molid": "mol8088",
    "smiles": "Cc1nc2c(OC(C)C)nc(N)nc2nc1O",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "Cc1nc2c(OC(C)C)nc(N)nc2nc1O",
        "std_free_energy": -6.49593448638916,
        "relative_population": 0.9999593953632389
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2c(OC(C)C)[nH+]c(N)nc2nc1O",
        "std_free_energy": 4.053615093231201,
        "relative_population": 0.3559590411348795
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "Cc1[nH+]c2c(OC(C)C)nc(N)nc2nc1O",
        "std_free_energy": 5.43172025680542,
        "relative_population": 0.08972150713054529
      },
      {
        "id": "1_9",
        "charge": 1,
        "smiles": "Cc1nc2c(OC(C)C)nc([NH3+])nc2nc1O",
        "std_free_energy": 4.621527671813965,
        "relative_population": 0.20172453783315916
      },
      {
        "id": "1_11",
        "charge": 1,
        "smiles": "Cc1nc2c(OC(C)C)nc(N)[nH+]c2nc1O",
        "std_free_energy": 4.159348964691162,
        "relative_population": 0.32024354991105447
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "Cc1[nH+]c2c(OC(C)C)[nH+]c(N)[nH+]c2nc1[O-]",
        "std_free_energy": 15.27796459197998,
        "relative_population": 0.44575805608072966
      },
      {
        "id": "2_13",
        "charge": 2,
        "smiles": "Cc1nc2c(OC(C)C)[nH+]c([NH3+])[nH+]c2nc1[O-]",
        "std_free_energy": 15.4962797164917,
        "relative_population": 0.3583324565882335
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nc2c(OC(C)C)nc(N)nc2nc1[O-]",
        "std_free_energy": -2.8649227619171143,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.14,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]