[
  {
    "molid": "mol1609",
    "smiles": "CC(C)(C)c1ccnc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)c1ccnc(N)n1",
        "std_free_energy": -7.5677313804626465,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(C)c1ccnc(N)[nH+]1",
        "std_free_energy": -1.97626531124115,
        "relative_population": 0.33875261341369145
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)(C)c1ccnc([NH3+])n1",
        "std_free_energy": -1.98875093460083,
        "relative_population": 0.34300866539812175
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)(C)c1cc[nH+]c(N)n1",
        "std_free_energy": -1.9137970209121704,
        "relative_population": 0.31823872118818675
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.58,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.57999992370606,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]