[
  {
    "molid": "mol15390",
    "smiles": "CN(C)CCC/N=C(\\c1ccccc1)c1ccccc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCC/N=C(\\c1ccccc1)c1ccccc1O",
        "std_free_energy": -2.890326499938965,
        "relative_population": 0.6936314052901909
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH+](C)CCC/N=C(\\c1ccccc1)c1ccccc1[O-]",
        "std_free_energy": -1.3584043979644775,
        "relative_population": 0.14990752457449538
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CN(C)CCC/[NH+]=C(\\c1ccccc1)c1ccccc1[O-]",
        "std_free_energy": -1.4011930227279663,
        "relative_population": 0.15646107013531377
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)CCC/N=C(\\c1ccccc1)c1ccccc1O",
        "std_free_energy": -9.66860580444336,
        "relative_population": 0.8998654116337467
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)CCC/[NH+]=C(\\c1ccccc1)c1ccccc1O",
        "std_free_energy": -7.466899394989014,
        "relative_population": 0.09953793224000575
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CCC/[NH+]=C(\\c1ccccc1)c1ccccc1O",
        "std_free_energy": -2.204159736633301,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.31,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]