[
  {
    "molid": "mol1605",
    "smiles": "C=CCc1c(C)nc(N)nc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=CCc1c(C)nc(N)nc1C",
        "std_free_energy": -6.651174068450928,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C=CCc1c(C)nc(N)[nH+]c1C",
        "std_free_energy": -2.3628811836242676,
        "relative_population": 0.644871734235556
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C=CCc1c(C)nc([NH3+])nc1C",
        "std_free_energy": -1.7663087844848633,
        "relative_population": 0.3551282657644441
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]