[
  {
    "molid": "mol8048",
    "smiles": "CC1(C)CC(=O)C(C2NC(N)=Nc3nccnc32)C(=O)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1(C)CC(=O)C([C@@H]2NC(N)=Nc3nccnc32)C(=O)C1",
        "std_free_energy": -3.942115306854248,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1(C)CC(=O)C([C@@H]2NC(N)=[NH+]c3nccnc32)C(=O)C1",
        "std_free_energy": -6.417808532714844,
        "relative_population": 0.7605501412908034
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1(C)CC(=O)C([C@@H]2NC(N)=Nc3ncc[nH+]c32)C(=O)C1",
        "std_free_energy": -5.027084827423096,
        "relative_population": 0.18929721315068804
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC1(C)CC(=O)C([C@@H]2NC(N)=Nc3[nH+]ccnc32)C(=O)C1",
        "std_free_energy": -3.6988377571105957,
        "relative_population": 0.05015264555850861
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.83,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]