[
  {
    "molid": "mol8221",
    "smiles": "CN1CC=Nc2c1ncn(C)c2=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CC=Nc2c1ncn(C)c2=O",
        "std_free_energy": -7.473581314086914,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1CC=[NH+]c2c1ncn(C)c2=O",
        "std_free_energy": 2.9329941272735596,
        "relative_population": 0.1984462541000503
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cnc2c(c1=O)N=CC[NH+]2C",
        "std_free_energy": 2.811612844467163,
        "relative_population": 0.22405679886412436
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN1CC=Nc2c1[nH+]cn(C)c2=O",
        "std_free_energy": 1.864809274673462,
        "relative_population": 0.5774969470358253
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CN1CC=[NH+]c2c1[nH+]cn(C)c2=O",
        "std_free_energy": 15.654783248901367,
        "relative_population": 0.33586151797670516
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cn1cnc2c(c1=O)[NH+]=CC[NH+]2C",
        "std_free_energy": 15.617003440856934,
        "relative_population": 0.34879303876694445
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cn1c[nH+]c2c(c1=O)N=CC[NH+]2C",
        "std_free_energy": 15.717813491821289,
        "relative_population": 0.3153454432563504
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.41,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.06,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]