[
  {
    "molid": "mol14997",
    "smiles": "CN(C)CCC/N=C(\\c1ccccc1)c1ccccc1-c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCC/N=C(\\c1ccccc1)c1ccccc1-c1ccccc1",
        "std_free_energy": -1.8565969467163086,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CCC/N=C(\\c1ccccc1)c1ccccc1-c1ccccc1",
        "std_free_energy": -8.113136291503906,
        "relative_population": 0.79533105117814
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCC/[NH+]=C(\\c1ccccc1)c1ccccc1-c1ccccc1",
        "std_free_energy": -6.755771636962891,
        "relative_population": 0.20466894882185993
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CCC/[NH+]=C(\\c1ccccc1)c1ccccc1-c1ccccc1",
        "std_free_energy": -3.4563448429107666,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.43,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]