[
  {
    "molid": "mol29630",
    "smiles": "CC(C)n1cnc2c(N)nc(NC(=N)N)nc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)n1cnc2c(N)nc(NC(=N)N)nc21",
        "std_free_energy": -2.7224647998809814,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)n1c[nH+]c2c(N)nc(NC(=N)N)nc21",
        "std_free_energy": -7.673638820648193,
        "relative_population": 0.09602204384069535
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)n1cnc2c(N)nc(NC(N)=[NH2+])nc21",
        "std_free_energy": -9.286243438720703,
        "relative_population": 0.4816329967632914
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)n1cnc2c([NH3+])nc(NC(=N)N)nc21",
        "std_free_energy": -8.236653327941895,
        "relative_population": 0.16861066431675376
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(C)n1cnc2c(N)nc(NC(=N)N)[nH+]c21",
        "std_free_energy": -7.943197250366211,
        "relative_population": 0.1257299330565801
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CC(C)n1cnc2c(N)[nH+]c(NC(=N)N)nc21",
        "std_free_energy": -7.961125373840332,
        "relative_population": 0.1280043620226793
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.64,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]