[
  {
    "molid": "mol15380",
    "smiles": "CN(C)CCC/N=C(\\c1ccccc1)c1ccccc1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCC/N=C(\\c1ccccc1)c1ccccc1Cl",
        "std_free_energy": -2.3931055068969727,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CCC/N=C(\\c1ccccc1)c1ccccc1Cl",
        "std_free_energy": -8.275752067565918,
        "relative_population": 0.881605297723073
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCC/[NH+]=C(\\c1ccccc1)c1ccccc1Cl",
        "std_free_energy": -6.268031597137451,
        "relative_population": 0.11839470227692712
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CCC/[NH+]=C(\\c1ccccc1)c1ccccc1Cl",
        "std_free_energy": -1.4248731136322021,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.46,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]