[
  {
    "molid": "mol14734",
    "smiles": "CN(C)CCCN=C(c1ccccc1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCCN=C(c1ccccc1)c1ccccc1",
        "std_free_energy": -1.694534420967102,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CCC[NH+]=C(c1ccccc1)c1ccccc1",
        "std_free_energy": -7.035353660583496,
        "relative_population": 0.25354772286207494
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)CCCN=C(c1ccccc1)c1ccccc1",
        "std_free_energy": -8.115133285522461,
        "relative_population": 0.7464522771379251
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CCC[NH+]=C(c1ccccc1)c1ccccc1",
        "std_free_energy": -4.711476802825928,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.3999996,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.19999980926514,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]