[
  {
    "molid": "mol1611",
    "smiles": "CCCc1c(C)nc(N)nc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCc1c(C)nc(N)nc1C",
        "std_free_energy": -6.040862083435059,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCc1c(C)nc(N)[nH+]c1C",
        "std_free_energy": -3.139922857284546,
        "relative_population": 0.6284675893636403
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCc1c(C)nc([NH3+])nc1C",
        "std_free_energy": -2.614274501800537,
        "relative_population": 0.3715324106363598
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.42000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]