[
  {
    "molid": "mol32117",
    "smiles": "COc1cc2nc(N(C)C)nc(N)c2cc1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc2nc(N(C)C)nc(N)c2cc1OC",
        "std_free_energy": -4.085808277130127,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc2nc(N(C)C)[nH+]c(N)c2cc1OC",
        "std_free_energy": -6.046184539794922,
        "relative_population": 0.1769793818755345
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc2[nH+]c(N(C)C)nc(N)c2cc1OC",
        "std_free_energy": -6.588061332702637,
        "relative_population": 0.30426834690419335
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc2nc([NH+](C)C)nc(N)c2cc1OC",
        "std_free_energy": -6.247744560241699,
        "relative_population": 0.21650058719514298
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cc2nc(N(C)C)nc([NH3+])c2cc1OC",
        "std_free_energy": -6.581411361694336,
        "relative_population": 0.30225168402512914
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]