[
  {
    "molid": "mol15086",
    "smiles": "Cc1ccccc1C(=NCCCN(C)C)c1ccccc1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccccc1C(=NCCCN(C)C)c1ccccc1Cl",
        "std_free_energy": -2.747490882873535,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1Cl",
        "std_free_energy": -6.031591415405273,
        "relative_population": 0.09984792151549114
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1Cl",
        "std_free_energy": -8.230506896972656,
        "relative_population": 0.9001520784845088
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1ccccc1C(=[NH+]CCC[NH+](C)C)c1ccccc1Cl",
        "std_free_energy": -0.9823822975158691,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.9499998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.37,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.36999988555908,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]