[
  {
    "molid": "mol4733",
    "smiles": "CC(C)Oc1nc(N)nc2nccnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)Oc1nc(N)nc2nccnc12",
        "std_free_energy": -8.12303638458252,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)Oc1nc(N)nc2ncc[nH+]c12",
        "std_free_energy": 2.8616621494293213,
        "relative_population": 0.12434826223467686
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)Oc1nc(N)[nH+]c2nccnc12",
        "std_free_energy": 2.038654327392578,
        "relative_population": 0.28318319415820326
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)Oc1nc([NH3+])nc2nccnc12",
        "std_free_energy": 2.6439223289489746,
        "relative_population": 0.15459766241732747
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(C)Oc1nc(N)nc2[nH+]ccnc12",
        "std_free_energy": 2.3075149059295654,
        "relative_population": 0.2164226997949883
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CC(C)Oc1[nH+]c(N)nc2nccnc12",
        "std_free_energy": 2.284559726715088,
        "relative_population": 0.22144818139480407
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.67,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]