[
  {
    "molid": "mol15088",
    "smiles": "COc1ccccc1/C(=N/CCCN(C)C)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccccc1/C(=N/CCCN(C)C)c1ccccc1",
        "std_free_energy": -2.0913820266723633,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccccc1/C(=[NH+]/CCCN(C)C)c1ccccc1",
        "std_free_energy": -6.818398475646973,
        "relative_population": 0.1857130149718248
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccccc1/C(=N/CCC[NH+](C)C)c1ccccc1",
        "std_free_energy": -8.2965087890625,
        "relative_population": 0.8142869850281752
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1ccccc1/C(=[NH+]/CCC[NH+](C)C)c1ccccc1",
        "std_free_energy": -4.2424445152282715,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.62,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]