[
  {
    "molid": "mol17971",
    "smiles": "CC(C)(O)c1ccn2ccnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(O)c1ccn2ccnc2n1",
        "std_free_energy": -6.60175895690918,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(O)c1ccn2ccnc2[nH+]1",
        "std_free_energy": -2.4521074295043945,
        "relative_population": 0.48192752274746087
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)(O)c1ccn2cc[nH+]c2n1",
        "std_free_energy": -2.5244288444519043,
        "relative_population": 0.5180724772525391
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]